CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183513 (98325)

Formula C₄₀H₆₈N₂O₃₁

MW 1072.97

InChIKey MTAVRMYQAWGVPI-HCXDKFGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 141

Number_Heavy_Atoms 73

Number_Rings 6

Number_Bonds 146

Rotat_Bonds 38

Unbranched_Chain 2

Chiral_Centers 30

ONatoms 33

HB_Donor 20

HB_Acceptor 20

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 31

Lipinski_HB_Donors 20

Lipinski_HB_Acceptors 33

Lipinski_Violations 3

XLogP3 0

XLogP -11.57

logP -13.031

PSA 523.87

MR 220.561

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1337.94958

PM7_Total_Energy_ev -15357.27977

PM7_Electronic_Energy_ev -224749.0165

PM7_Dipole_Debye 1.63903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev 0.611

PM7_COSMO_Area_square_ang 781.35

PM7_COSMO_Volue_cubic_ang 1165.55

PM7_Electron_Affinity_ev -0.611

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 10.132

PM7_Global_Hardness_ev 5.066

PM7_Global_Softness_ev 0.1973943939992104

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -1.2665

PM7_Electrophilicity_ev 1.9588457362810896

OPENEYE_Name ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

SMILES C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)NC(=O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O

InChI 1/C40H68N2O31/c1-9(48)41-17-23(54)31(14(6-46)64-35(17)62)70-36-18(42-10(2)49)24(55)32(15(7-47)68-36)71-39-30(61)33(22(53)13(5-45)67-39)72-40-34(73-38-29(60)26(57)20(51)12(4-44)66-38)27(58)21(52)16(69-40)8-63-37-28(59)25(56)19(50)11(3-43)65-37/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/f/h41-42H

InChI_3D 1S/C40H68N2O31/c1-9(48)41-17-23(54)31(14(6-46)64-35(17)62)70-36-18(42-10(2)49)24(55)32(15(7-47)68-36)71-39-30(61)33(22(53)13(5-45)67-39)72-40-34(73-38-29(60)26(57)20(51)12(4-44)66-38)27(58)21(52)16(69-40)8-63-37-28(59)25(56)19(50)11(3-43)65-37/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39+,40-/m1/s1

AuxInfo 1/1/N:33,34,36,35,37,39,40,38,1,2,22,21,24,25,26,23,3,4,12,11,13,14,5,6,8,7,9,18,17,19,15,16,10,20,27,28,31,29,30,32,41,42,65,64,66,67,68,43,44,57,56,58,59,51,52,54,53,55,61,60,62,63,73,49,47,45,46,50,48,70,71,69,72/F:m/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s7;s8;s9;s10;s5;s6;s7;s8;s10;s9;s11;s12;s13;s14;s15;s16;s3;s4;s17;s19;s18;s20;s1;s2;s21;s22;s24;s23;s25;s26;s1s3;s2s4;d1;d2;s21s29;s24s30;s22s31;s23s32;s25s27;s26s28;s5;s6;s7;s8;s9;s11;s12;s13;s14;s17;s18;s19;s27;s35;s36;s37;s39;s40;s10s32;s15s28;s16s30;s20s29;s31s38;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;/rC:-2.4473,-1.3237,0;3.6151,-2.4433,0;-.8675,.4975,0;3.5732,-.0328,0;;4.4393,-.5328,0;14.426,.5401,0;6.1187,8.5284,0;11.0061,4.7198,0;9.7534,.4292,0;15.077,1.2992,0;6.9848,9.0284,0;10.0226,4.9011,0;9.7564,-.5708,0;.8675,.4975,0;5.3082,-.0379,0;13.4421,.7186,0;6.1129,7.5284,0;8.8888,.9317,0;11.3463,3.7794,0;14.7407,2.2465,0;7.8538,8.5233,0;9.3727,4.1342,0;8.8858,-1.0734,0;.8675,1.5027,0;5.3112,.9673,0;-.8675,1.5027,0;3.5762,.9724,0;13.1057,1.6659,0;8.0183,.4291,0;6.982,7.0233,0;10.6964,3.0125,0;-3.0916,-.5589,0;3.2721,-3.3827,0;14.7613,3.9964,0;9.5776,8.2212,0;7.7663,-2.4185,0;8.2571,5.4824,0;1.4725,3.1448,0;5.921,2.6076,0;-1.4629,-1.1481,0;2.9731,-1.6766,0;-2.7875,-2.264,0;4.6001,-2.2707,0;13.7533,2.4346,0;8.0124,-.576,0;7.8569,7.5182,0;9.7063,3.186,0;0,2.0104,0;4.4452,1.4776,0;.642,-.7667,0;5.5589,-1.8778,0;13.8162,-1.1002,0;4.3941,8.2312,0;12.7307,5.0169,0;16.1888,-.0523,0;5.8612,10.3701,0;10.6323,6.5414,0;10.7408,-.3952,0;12.4561,.5517,0;5.508,5.8863,0;7.7652,2.2733,0;-2.5903,1.1954,0;14.773,4.9963,0;10.5626,8.0486,0;7.1265,-3.1871,0;1.8182,4.0831,0;6.2695,3.545,0;10.3535,2.0731,0;1.8525,.6702,0;7.0328,.2593,0;12.4659,2.4344,0;7.6195,6.2528,0;-1.36,.5838,0;3.081,.055,0;-.321,-.3833,0;4.1171,-.9152,0;14.8568,.2863,0;5.9486,8.9986,0;11.009,5.2197,0;10.2459,.3429,0;15.5122,1.5454,0;7.3069,9.4108,0;9.5911,5.1536,0;9.9278,-1.0405,0;1.0376,.0273,0;5.4769,-.5085,0;13.4391,.2186,0;5.6209,7.6176,0;9.2109,1.3141,0;11.78,4.0281,0;15.2339,2.3285,0;8.0253,8.993,0;8.9375,3.888,0;9.208,-1.4558,0;1.3597,1.4149,0;5.8031,.8781,0;-1.0404,1.9719,0;3.4047,1.4421,0;12.6712,1.4184,0;7.8482,.8993,0;6.6587,6.6418,0;11.1287,2.7612,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;3.7418,-3.5542,0;2.8024,-3.2112,0;3.1006,-3.8524,0;15.2612,3.9905,0;14.2613,4.0022,0;9.6639,8.7137,0;9.4913,7.7287,0;8.1506,-2.7383,0;7.382,-2.0986,0;7.8718,5.1637,0;8.6423,5.8012,0;1.0033,3.3177,0;1.9417,2.9719,0;5.4523,2.7819,0;6.3897,2.4334,0;-1.1407,-1.5305,0;2.4806,-1.763,0;.4706,-1.2363,0;6.0516,-1.7929,0;14.135,-1.4854,0;4.0742,8.6155,0;12.9035,5.4861,0;16.682,.0297,0;6.0327,10.8398,0;10.3135,6.9266,0;11.063,-.7776,0;12.2819,.0831,0;5.0153,5.8013,0;7.9366,2.743,0;-2.9125,1.5778,0;15.2089,5.2412,0;10.8836,8.4319,0;7.2994,-3.6562,0;1.4983,4.4674,0;5.9507,3.9302,0;

Duplicates ChEBI183513

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183513.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183513.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183513.sdf

Formula	C₄₀H₆₈N₂O₃₁
MW	1072.97
InChIKey	MTAVRMYQAWGVPI-HCXDKFGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	141
Number_Heavy_Atoms	73
Number_Rings	6
Number_Bonds	146
Rotat_Bonds	38
Unbranched_Chain	2
Chiral_Centers	30
ONatoms	33
HB_Donor	20
HB_Acceptor	20
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	31
Lipinski_HB_Donors	20
Lipinski_HB_Acceptors	33
Lipinski_Violations	3
XLogP3	0
XLogP	-11.57
logP	-13.031
PSA	523.87
MR	220.561
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1337.94958
PM7_Total_Energy_ev	-15357.27977
PM7_Electronic_Energy_ev	-224749.0165
PM7_Dipole_Debye	1.63903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	0.611
PM7_COSMO_Area_square_ang	781.35
PM7_COSMO_Volue_cubic_ang	1165.55
PM7_Electron_Affinity_ev	-0.611
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	10.132
PM7_Global_Hardness_ev	5.066
PM7_Global_Softness_ev	0.1973943939992104
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-1.2665
PM7_Electrophilicity_ev	1.9588457362810896
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)NC(=O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O
InChI	1/C40H68N2O31/c1-9(48)41-17-23(54)31(14(6-46)64-35(17)62)70-36-18(42-10(2)49)24(55)32(15(7-47)68-36)71-39-30(61)33(22(53)13(5-45)67-39)72-40-34(73-38-29(60)26(57)20(51)12(4-44)66-38)27(58)21(52)16(69-40)8-63-37-28(59)25(56)19(50)11(3-43)65-37/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/f/h41-42H
InChI_3D	1S/C40H68N2O31/c1-9(48)41-17-23(54)31(14(6-46)64-35(17)62)70-36-18(42-10(2)49)24(55)32(15(7-47)68-36)71-39-30(61)33(22(53)13(5-45)67-39)72-40-34(73-38-29(60)26(57)20(51)12(4-44)66-38)27(58)21(52)16(69-40)8-63-37-28(59)25(56)19(50)11(3-43)65-37/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39+,40-/m1/s1
AuxInfo	1/1/N:33,34,36,35,37,39,40,38,1,2,22,21,24,25,26,23,3,4,12,11,13,14,5,6,8,7,9,18,17,19,15,16,10,20,27,28,31,29,30,32,41,42,65,64,66,67,68,43,44,57,56,58,59,51,52,54,53,55,61,60,62,63,73,49,47,45,46,50,48,70,71,69,72/F:m/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s7;s8;s9;s10;s5;s6;s7;s8;s10;s9;s11;s12;s13;s14;s15;s16;s3;s4;s17;s19;s18;s20;s1;s2;s21;s22;s24;s23;s25;s26;s1s3;s2s4;d1;d2;s21s29;s24s30;s22s31;s23s32;s25s27;s26s28;s5;s6;s7;s8;s9;s11;s12;s13;s14;s17;s18;s19;s27;s35;s36;s37;s39;s40;s10s32;s15s28;s16s30;s20s29;s31s38;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;/rC:-2.4473,-1.3237,0;3.6151,-2.4433,0;-.8675,.4975,0;3.5732,-.0328,0;;4.4393,-.5328,0;14.426,.5401,0;6.1187,8.5284,0;11.0061,4.7198,0;9.7534,.4292,0;15.077,1.2992,0;6.9848,9.0284,0;10.0226,4.9011,0;9.7564,-.5708,0;.8675,.4975,0;5.3082,-.0379,0;13.4421,.7186,0;6.1129,7.5284,0;8.8888,.9317,0;11.3463,3.7794,0;14.7407,2.2465,0;7.8538,8.5233,0;9.3727,4.1342,0;8.8858,-1.0734,0;.8675,1.5027,0;5.3112,.9673,0;-.8675,1.5027,0;3.5762,.9724,0;13.1057,1.6659,0;8.0183,.4291,0;6.982,7.0233,0;10.6964,3.0125,0;-3.0916,-.5589,0;3.2721,-3.3827,0;14.7613,3.9964,0;9.5776,8.2212,0;7.7663,-2.4185,0;8.2571,5.4824,0;1.4725,3.1448,0;5.921,2.6076,0;-1.4629,-1.1481,0;2.9731,-1.6766,0;-2.7875,-2.264,0;4.6001,-2.2707,0;13.7533,2.4346,0;8.0124,-.576,0;7.8569,7.5182,0;9.7063,3.186,0;0,2.0104,0;4.4452,1.4776,0;.642,-.7667,0;5.5589,-1.8778,0;13.8162,-1.1002,0;4.3941,8.2312,0;12.7307,5.0169,0;16.1888,-.0523,0;5.8612,10.3701,0;10.6323,6.5414,0;10.7408,-.3952,0;12.4561,.5517,0;5.508,5.8863,0;7.7652,2.2733,0;-2.5903,1.1954,0;14.773,4.9963,0;10.5626,8.0486,0;7.1265,-3.1871,0;1.8182,4.0831,0;6.2695,3.545,0;10.3535,2.0731,0;1.8525,.6702,0;7.0328,.2593,0;12.4659,2.4344,0;7.6195,6.2528,0;-1.36,.5838,0;3.081,.055,0;-.321,-.3833,0;4.1171,-.9152,0;14.8568,.2863,0;5.9486,8.9986,0;11.009,5.2197,0;10.2459,.3429,0;15.5122,1.5454,0;7.3069,9.4108,0;9.5911,5.1536,0;9.9278,-1.0405,0;1.0376,.0273,0;5.4769,-.5085,0;13.4391,.2186,0;5.6209,7.6176,0;9.2109,1.3141,0;11.78,4.0281,0;15.2339,2.3285,0;8.0253,8.993,0;8.9375,3.888,0;9.208,-1.4558,0;1.3597,1.4149,0;5.8031,.8781,0;-1.0404,1.9719,0;3.4047,1.4421,0;12.6712,1.4184,0;7.8482,.8993,0;6.6587,6.6418,0;11.1287,2.7612,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;3.7418,-3.5542,0;2.8024,-3.2112,0;3.1006,-3.8524,0;15.2612,3.9905,0;14.2613,4.0022,0;9.6639,8.7137,0;9.4913,7.7287,0;8.1506,-2.7383,0;7.382,-2.0986,0;7.8718,5.1637,0;8.6423,5.8012,0;1.0033,3.3177,0;1.9417,2.9719,0;5.4523,2.7819,0;6.3897,2.4334,0;-1.1407,-1.5305,0;2.4806,-1.763,0;.4706,-1.2363,0;6.0516,-1.7929,0;14.135,-1.4854,0;4.0742,8.6155,0;12.9035,5.4861,0;16.682,.0297,0;6.0327,10.8398,0;10.3135,6.9266,0;11.063,-.7776,0;12.2819,.0831,0;5.0153,5.8013,0;7.9366,2.743,0;-2.9125,1.5778,0;15.2089,5.2412,0;10.8836,8.4319,0;7.2994,-3.6562,0;1.4983,4.4674,0;5.9507,3.9302,0;
Duplicates	ChEBI183513
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183513.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183513.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183513.sdf