CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189843 (103973)

Formula C₄₀H₆₈N₂O₂₉

MW 1040.97

InChIKey VAZSWFGEDWLEHT-HCXDKFGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 71

Number_Rings 6

Number_Bonds 144

Rotat_Bonds 34

Unbranched_Chain 2

Chiral_Centers 30

ONatoms 31

HB_Donor 18

HB_Acceptor 18

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 29

Lipinski_HB_Donors 18

Lipinski_HB_Acceptors 31

Lipinski_Violations 3

XLogP3 0

XLogP -9.57

logP -10.9758

PSA 483.41

MR 218.237

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1256.06424

PM7_Total_Energy_ev -14766.91459

PM7_Electronic_Energy_ev -209163.45572

PM7_Dipole_Debye 7.28238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev 0.415

PM7_COSMO_Area_square_ang 806.65

PM7_COSMO_Volue_cubic_ang 1159.93

PM7_Electron_Affinity_ev -0.415

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 10.098

PM7_Global_Hardness_ev 5.049

PM7_Global_Softness_ev 0.19805902158843336

PM7_Chemical_Potential_ev -4.634

PM7_Electronigativity_ev 4.634

PM7_Back_Donation_Energy_ev -1.26225

PM7_Electrophilicity_ev 2.126555357496534

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

SMILES C(=O)(C)NC1C(C(C(OC1O)COC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)C)O)O)O)NC(=O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C

InChI 1/C40H68N2O29/c1-9-19(48)24(53)27(56)37(62-9)61-8-16-31(23(52)17(35(60)64-16)41-11(3)46)68-36-18(42-12(4)47)33(70-38-28(57)25(54)20(49)10(2)63-38)32(15(7-45)67-36)69-40-30(59)34(22(51)14(6-44)66-40)71-39-29(58)26(55)21(50)13(5-43)65-39/h9-10,13-40,43-45,48-60H,5-8H2,1-4H3,(H,41,46)(H,42,47)/f/h41-42H

InChI_3D 1S/C40H68N2O29/c1-9-19(48)24(53)27(56)37(62-9)61-8-16-31(23(52)17(35(60)64-16)41-11(3)46)68-36-18(42-12(4)47)33(70-38-28(57)25(54)20(49)10(2)63-38)32(15(7-45)67-36)69-40-30(59)34(22(51)14(6-44)66-40)71-39-29(58)26(55)21(50)13(5-43)65-39/h9-10,13-40,43-45,48-60H,5-8H2,1-4H3,(H,41,46)(H,42,47)/t9-,10-,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-/m0/s1

AuxInfo 1/1/N:36,35,33,34,37,38,39,40,22,21,1,2,23,24,26,25,3,4,12,11,13,14,5,8,7,9,19,17,18,20,15,16,6,10,27,28,32,29,30,31,41,42,64,65,66,43,44,56,55,57,58,51,53,52,54,61,59,60,62,63,71,46,45,49,47,48,50,69,70,67,68/F:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s7;s8;s9;s10;s5;s6;s7;s9;s8;s10;s11;s12;s13;s14;s15;s16;s3;s4;s17;s18;s20;s19;s1;s2;s21;s22;s23;s24;s26;s25;s1s3;s2s4;d1;d2;s21s29;s22s32;s23s30;s24s31;s25s27;s26s28;s5;s7;s8;s9;s11;s12;s13;s14;s17;s18;s19;s20;s27;s37;s38;s39;s6s29;s10s30;s15s28;s16s31;s32s40;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;s35;s36;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;/rC:-2.4473,-1.3237,0;2.8763,-2.5729,0;-.8675,.4975,0;2.8345,-.1623,0;;3.7005,-.6623,0;6.3276,-4.2784,0;2.4787,6.7278,0;11.9848,-2.3682,0;8.9147,.8802,0;5.4631,-4.781,0;1.4958,6.9121,0;12.6381,-1.611,0;8.5827,1.8235,0;.8675,.4975,0;4.5695,-.1674,0;6.3305,-3.2784,0;11.0014,-2.1868,0;2.8161,5.7864,0;8.2681,.1173,0;4.5925,-4.2784,0;.8437,6.1471,0;12.3045,-.6628,0;7.5942,2.0058,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;2.8375,.8429,0;5.46,-2.7759,0;10.6678,-1.2386,0;7.2796,.2996,0;2.1639,5.0215,0;-3.0916,-.5589,0;2.5334,-3.5122,0;3.9973,-5.9241,0;-.6821,5.2901,0;12.3303,1.087,0;8.2088,3.6443,0;5.1823,2.4781,0;1.4725,3.1448,0;-1.4629,-1.1481,0;2.2343,-1.8062,0;-2.7875,-2.264,0;3.8613,-2.4002,0;4.5866,-3.2733,0;1.1744,5.198,0;11.3177,-.4718,0;6.9376,1.2448,0;0,2.0104,0;3.7064,1.348,0;.642,-.7667,0;8.0513,-3.9762,0;4.2042,7.0198,0;11.3702,-4.0067,0;6.5906,-6.1194,0;2.1105,8.5506,0;13.7458,-2.9658,0;10.309,2.1105,0;6.6734,-2.3391,0;9.2751,-2.4737,0;3.9317,4.4381,0;7.9196,-.8201,0;-2.5903,1.1954,0;12.345,2.0869,0;8.5601,4.5806,0;5.5307,3.4154,0;4.8202,-2.0073,0;10.0303,-.4681,0;1.8525,.6702,0;6.2941,.1298,0;1.8182,4.0831,0;-1.36,.5838,0;2.3423,-.0745,0;-.321,-.3833,0;3.3784,-1.0447,0;6.4991,-4.7481,0;2.4832,7.2278,0;12.4149,-2.6233,0;9.3499,1.1263,0;5.1421,-5.1643,0;1.065,7.1659,0;13.074,-1.3662,0;8.5871,2.3235,0;1.0376,.0273,0;4.7382,-.6381,0;6.8228,-3.3662,0;10.997,-2.6868,0;3.2506,6.0338,0;8.6996,-.1353,0;4.0998,-4.1936,0;.526,6.5333,0;12.798,-.5823,0;7.1642,2.2609,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;2.666,1.3126,0;5.7821,-2.3935,0;10.2326,-1.4847,0;7.2766,-.2004,0;2.5955,4.7689,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;3.0031,-3.6837,0;2.0637,-3.3407,0;2.3619,-3.9819,0;4.4675,-6.0942,0;3.5271,-5.754,0;3.8272,-6.3943,0;-.927,5.726,0;-.4372,4.8541,0;-1.118,5.0452,0;12.8302,1.0796,0;11.8303,1.0944,0;8.677,3.4687,0;7.7407,3.8199,0;4.7136,2.6523,0;5.6509,2.3039,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.1407,-1.5305,0;1.7418,-1.8925,0;.4706,-1.2363,0;8.3724,-4.3595,0;4.3785,7.4884,0;11.6878,-4.3929,0;6.4205,-6.5895,0;1.7928,8.9367,0;14.2393,-2.8853,0;10.4846,2.5787,0;7.1659,-2.2527,0;9.0995,-2.9419,0;4.4247,4.5215,0;8.2384,-1.2053,0;-2.9125,1.5778,0;12.7817,2.3305,0;9.0533,4.6626,0;5.212,3.8007,0;

Duplicates ChEBI189843

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189843.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189843.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189843.sdf

Formula	C₄₀H₆₈N₂O₂₉
MW	1040.97
InChIKey	VAZSWFGEDWLEHT-HCXDKFGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	71
Number_Rings	6
Number_Bonds	144
Rotat_Bonds	34
Unbranched_Chain	2
Chiral_Centers	30
ONatoms	31
HB_Donor	18
HB_Acceptor	18
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	29
Lipinski_HB_Donors	18
Lipinski_HB_Acceptors	31
Lipinski_Violations	3
XLogP3	0
XLogP	-9.57
logP	-10.9758
PSA	483.41
MR	218.237
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1256.06424
PM7_Total_Energy_ev	-14766.91459
PM7_Electronic_Energy_ev	-209163.45572
PM7_Dipole_Debye	7.28238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	0.415
PM7_COSMO_Area_square_ang	806.65
PM7_COSMO_Volue_cubic_ang	1159.93
PM7_Electron_Affinity_ev	-0.415
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	10.098
PM7_Global_Hardness_ev	5.049
PM7_Global_Softness_ev	0.19805902158843336
PM7_Chemical_Potential_ev	-4.634
PM7_Electronigativity_ev	4.634
PM7_Back_Donation_Energy_ev	-1.26225
PM7_Electrophilicity_ev	2.126555357496534
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})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)COC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)C)O)O)O)NC(=O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C
InChI	1/C40H68N2O29/c1-9-19(48)24(53)27(56)37(62-9)61-8-16-31(23(52)17(35(60)64-16)41-11(3)46)68-36-18(42-12(4)47)33(70-38-28(57)25(54)20(49)10(2)63-38)32(15(7-45)67-36)69-40-30(59)34(22(51)14(6-44)66-40)71-39-29(58)26(55)21(50)13(5-43)65-39/h9-10,13-40,43-45,48-60H,5-8H2,1-4H3,(H,41,46)(H,42,47)/f/h41-42H
InChI_3D	1S/C40H68N2O29/c1-9-19(48)24(53)27(56)37(62-9)61-8-16-31(23(52)17(35(60)64-16)41-11(3)46)68-36-18(42-12(4)47)33(70-38-28(57)25(54)20(49)10(2)63-38)32(15(7-45)67-36)69-40-30(59)34(22(51)14(6-44)66-40)71-39-29(58)26(55)21(50)13(5-43)65-39/h9-10,13-40,43-45,48-60H,5-8H2,1-4H3,(H,41,46)(H,42,47)/t9-,10-,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-/m0/s1
AuxInfo	1/1/N:36,35,33,34,37,38,39,40,22,21,1,2,23,24,26,25,3,4,12,11,13,14,5,8,7,9,19,17,18,20,15,16,6,10,27,28,32,29,30,31,41,42,64,65,66,43,44,56,55,57,58,51,53,52,54,61,59,60,62,63,71,46,45,49,47,48,50,69,70,67,68/F:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s7;s8;s9;s10;s5;s6;s7;s9;s8;s10;s11;s12;s13;s14;s15;s16;s3;s4;s17;s18;s20;s19;s1;s2;s21;s22;s23;s24;s26;s25;s1s3;s2s4;d1;d2;s21s29;s22s32;s23s30;s24s31;s25s27;s26s28;s5;s7;s8;s9;s11;s12;s13;s14;s17;s18;s19;s20;s27;s37;s38;s39;s6s29;s10s30;s15s28;s16s31;s32s40;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;s35;s36;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;/rC:-2.4473,-1.3237,0;2.8763,-2.5729,0;-.8675,.4975,0;2.8345,-.1623,0;;3.7005,-.6623,0;6.3276,-4.2784,0;2.4787,6.7278,0;11.9848,-2.3682,0;8.9147,.8802,0;5.4631,-4.781,0;1.4958,6.9121,0;12.6381,-1.611,0;8.5827,1.8235,0;.8675,.4975,0;4.5695,-.1674,0;6.3305,-3.2784,0;11.0014,-2.1868,0;2.8161,5.7864,0;8.2681,.1173,0;4.5925,-4.2784,0;.8437,6.1471,0;12.3045,-.6628,0;7.5942,2.0058,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;2.8375,.8429,0;5.46,-2.7759,0;10.6678,-1.2386,0;7.2796,.2996,0;2.1639,5.0215,0;-3.0916,-.5589,0;2.5334,-3.5122,0;3.9973,-5.9241,0;-.6821,5.2901,0;12.3303,1.087,0;8.2088,3.6443,0;5.1823,2.4781,0;1.4725,3.1448,0;-1.4629,-1.1481,0;2.2343,-1.8062,0;-2.7875,-2.264,0;3.8613,-2.4002,0;4.5866,-3.2733,0;1.1744,5.198,0;11.3177,-.4718,0;6.9376,1.2448,0;0,2.0104,0;3.7064,1.348,0;.642,-.7667,0;8.0513,-3.9762,0;4.2042,7.0198,0;11.3702,-4.0067,0;6.5906,-6.1194,0;2.1105,8.5506,0;13.7458,-2.9658,0;10.309,2.1105,0;6.6734,-2.3391,0;9.2751,-2.4737,0;3.9317,4.4381,0;7.9196,-.8201,0;-2.5903,1.1954,0;12.345,2.0869,0;8.5601,4.5806,0;5.5307,3.4154,0;4.8202,-2.0073,0;10.0303,-.4681,0;1.8525,.6702,0;6.2941,.1298,0;1.8182,4.0831,0;-1.36,.5838,0;2.3423,-.0745,0;-.321,-.3833,0;3.3784,-1.0447,0;6.4991,-4.7481,0;2.4832,7.2278,0;12.4149,-2.6233,0;9.3499,1.1263,0;5.1421,-5.1643,0;1.065,7.1659,0;13.074,-1.3662,0;8.5871,2.3235,0;1.0376,.0273,0;4.7382,-.6381,0;6.8228,-3.3662,0;10.997,-2.6868,0;3.2506,6.0338,0;8.6996,-.1353,0;4.0998,-4.1936,0;.526,6.5333,0;12.798,-.5823,0;7.1642,2.2609,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;2.666,1.3126,0;5.7821,-2.3935,0;10.2326,-1.4847,0;7.2766,-.2004,0;2.5955,4.7689,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;3.0031,-3.6837,0;2.0637,-3.3407,0;2.3619,-3.9819,0;4.4675,-6.0942,0;3.5271,-5.754,0;3.8272,-6.3943,0;-.927,5.726,0;-.4372,4.8541,0;-1.118,5.0452,0;12.8302,1.0796,0;11.8303,1.0944,0;8.677,3.4687,0;7.7407,3.8199,0;4.7136,2.6523,0;5.6509,2.3039,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.1407,-1.5305,0;1.7418,-1.8925,0;.4706,-1.2363,0;8.3724,-4.3595,0;4.3785,7.4884,0;11.6878,-4.3929,0;6.4205,-6.5895,0;1.7928,8.9367,0;14.2393,-2.8853,0;10.4846,2.5787,0;7.1659,-2.2527,0;9.0995,-2.9419,0;4.4247,4.5215,0;8.2384,-1.2053,0;-2.9125,1.5778,0;12.7817,2.3305,0;9.0533,4.6626,0;5.212,3.8007,0;
Duplicates	ChEBI189843
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189843.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189843.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189843.sdf