CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189701 (103861)

Formula C₃₄H₅₈N₂O₂₅

MW 894.83

InChIKey DSSOTPPGRLPFJM-QQYWGXKINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 61

Number_Rings 5

Number_Bonds 123

Rotat_Bonds 30

Unbranched_Chain 2

Chiral_Centers 25

ONatoms 27

HB_Donor 16

HB_Acceptor 16

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 25

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -9

logP -9.8276

PSA 424.49

MR 187.016

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1066.35573

PM7_Total_Energy_ev -12713.37903

PM7_Electronic_Energy_ev -164226.51972

PM7_Dipole_Debye 6.31431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev 0.448

PM7_COSMO_Area_square_ang 719.08

PM7_COSMO_Volue_cubic_ang 994.98

PM7_Electron_Affinity_ev -0.448

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 10.236

PM7_Global_Hardness_ev 5.118

PM7_Global_Softness_ev 0.19538882375928096

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.2795

PM7_Electrophilicity_ev 2.130607659241891

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~{S},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-(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)CO)O)O)O)O)OC5C(C(C(C(O5)C)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]([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/C34H58N2O25/c1-8-17(43)21(47)23(49)32(53-8)60-28-16(36-10(3)42)31(58-26-13(6-39)54-30(52)15(20(26)46)35-9(2)41)57-14(7-40)27(28)59-34-25(51)29(19(45)12(5-38)56-34)61-33-24(50)22(48)18(44)11(4-37)55-33/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/f/h35-36H

InChI_3D 1S/C34H58N2O25/c1-8-17(43)21(47)23(49)32(53-8)60-28-16(36-10(3)42)31(58-26-13(6-39)54-30(52)15(20(26)46)35-9(2)41)57-14(7-40)27(28)59-34-25(51)29(19(45)12(5-38)56-34)61-33-24(50)22(48)18(44)11(4-37)55-33/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34-/m0/s1

AuxInfo 1/1/N:30,28,29,31,32,33,34,18,1,2,19,20,21,22,3,4,10,11,12,5,7,8,15,16,17,13,14,6,9,23,24,25,26,27,35,36,54,55,56,57,37,38,47,48,49,44,45,46,50,51,52,53,39,42,40,41,43,60,61,58,59/F:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;s7;s8;s9;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s3;s4;s15;s16;s17;s1;s2;s18;s19;s20;s21;s22;s1s3;s2s4;d1;d2;s18s25;s19s26;s20s27;s21s23;s22s24;s5;s7;s8;s10;s11;s12;s15;s16;s17;s23;s31;s32;s33;s34;s6s25;s9s26;s13s24;s14s27;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;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;/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;11.9848,-2.3682,0;8.9147,.8802,0;5.4631,-4.781,0;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;8.2681,.1173,0;4.5925,-4.2784,0;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;-3.0916,-.5589,0;2.5334,-3.5122,0;3.9973,-5.9241,0;12.3303,1.087,0;8.2088,3.6443,0;1.4725,3.1448,0;5.1823,2.4781,0;-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;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;11.3702,-4.0067,0;6.5906,-6.1194,0;13.7458,-2.9658,0;10.309,2.1105,0;6.6734,-2.3391,0;9.2751,-2.4737,0;7.9196,-.8201,0;-2.5903,1.1954,0;12.345,2.0869,0;8.5601,4.5806,0;1.8182,4.0831,0;5.5307,3.4154,0;4.8202,-2.0073,0;10.0303,-.4681,0;1.8525,.6702,0;6.2941,.1298,0;-1.36,.5838,0;2.3423,-.0745,0;-.321,-.3833,0;3.3784,-1.0447,0;6.4991,-4.7481,0;12.4149,-2.6233,0;9.3499,1.1263,0;5.1421,-5.1643,0;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;8.6996,-.1353,0;4.0998,-4.1936,0;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;-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;12.8302,1.0796,0;11.8303,1.0944,0;8.677,3.4687,0;7.7407,3.8199,0;1.0033,3.3177,0;1.9417,2.9719,0;4.7136,2.6523,0;5.6509,2.3039,0;-1.1407,-1.5305,0;1.7418,-1.8925,0;.4706,-1.2363,0;8.3724,-4.3595,0;11.6878,-4.3929,0;6.4205,-6.5895,0;14.2393,-2.8853,0;10.4846,2.5787,0;7.1659,-2.2527,0;9.0995,-2.9419,0;8.2384,-1.2053,0;-2.9125,1.5778,0;12.7817,2.3305,0;9.0533,4.6626,0;1.4983,4.4674,0;5.212,3.8007,0;

Duplicates ChEBI189701

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189701.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189701.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189701.sdf

Formula	C₃₄H₅₈N₂O₂₅
MW	894.83
InChIKey	DSSOTPPGRLPFJM-QQYWGXKINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	61
Number_Rings	5
Number_Bonds	123
Rotat_Bonds	30
Unbranched_Chain	2
Chiral_Centers	25
ONatoms	27
HB_Donor	16
HB_Acceptor	16
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	25
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-9
logP	-9.8276
PSA	424.49
MR	187.016
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1066.35573
PM7_Total_Energy_ev	-12713.37903
PM7_Electronic_Energy_ev	-164226.51972
PM7_Dipole_Debye	6.31431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	0.448
PM7_COSMO_Area_square_ang	719.08
PM7_COSMO_Volue_cubic_ang	994.98
PM7_Electron_Affinity_ev	-0.448
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	10.236
PM7_Global_Hardness_ev	5.118
PM7_Global_Softness_ev	0.19538882375928096
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.2795
PM7_Electrophilicity_ev	2.130607659241891
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~{S},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-(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)CO)O)O)O)O)OC5C(C(C(C(O5)C)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]([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/C34H58N2O25/c1-8-17(43)21(47)23(49)32(53-8)60-28-16(36-10(3)42)31(58-26-13(6-39)54-30(52)15(20(26)46)35-9(2)41)57-14(7-40)27(28)59-34-25(51)29(19(45)12(5-38)56-34)61-33-24(50)22(48)18(44)11(4-37)55-33/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/f/h35-36H
InChI_3D	1S/C34H58N2O25/c1-8-17(43)21(47)23(49)32(53-8)60-28-16(36-10(3)42)31(58-26-13(6-39)54-30(52)15(20(26)46)35-9(2)41)57-14(7-40)27(28)59-34-25(51)29(19(45)12(5-38)56-34)61-33-24(50)22(48)18(44)11(4-37)55-33/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34-/m0/s1
AuxInfo	1/1/N:30,28,29,31,32,33,34,18,1,2,19,20,21,22,3,4,10,11,12,5,7,8,15,16,17,13,14,6,9,23,24,25,26,27,35,36,54,55,56,57,37,38,47,48,49,44,45,46,50,51,52,53,39,42,40,41,43,60,61,58,59/F:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;s7;s8;s9;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s3;s4;s15;s16;s17;s1;s2;s18;s19;s20;s21;s22;s1s3;s2s4;d1;d2;s18s25;s19s26;s20s27;s21s23;s22s24;s5;s7;s8;s10;s11;s12;s15;s16;s17;s23;s31;s32;s33;s34;s6s25;s9s26;s13s24;s14s27;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;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;/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;11.9848,-2.3682,0;8.9147,.8802,0;5.4631,-4.781,0;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;8.2681,.1173,0;4.5925,-4.2784,0;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;-3.0916,-.5589,0;2.5334,-3.5122,0;3.9973,-5.9241,0;12.3303,1.087,0;8.2088,3.6443,0;1.4725,3.1448,0;5.1823,2.4781,0;-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;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;11.3702,-4.0067,0;6.5906,-6.1194,0;13.7458,-2.9658,0;10.309,2.1105,0;6.6734,-2.3391,0;9.2751,-2.4737,0;7.9196,-.8201,0;-2.5903,1.1954,0;12.345,2.0869,0;8.5601,4.5806,0;1.8182,4.0831,0;5.5307,3.4154,0;4.8202,-2.0073,0;10.0303,-.4681,0;1.8525,.6702,0;6.2941,.1298,0;-1.36,.5838,0;2.3423,-.0745,0;-.321,-.3833,0;3.3784,-1.0447,0;6.4991,-4.7481,0;12.4149,-2.6233,0;9.3499,1.1263,0;5.1421,-5.1643,0;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;8.6996,-.1353,0;4.0998,-4.1936,0;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;-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;12.8302,1.0796,0;11.8303,1.0944,0;8.677,3.4687,0;7.7407,3.8199,0;1.0033,3.3177,0;1.9417,2.9719,0;4.7136,2.6523,0;5.6509,2.3039,0;-1.1407,-1.5305,0;1.7418,-1.8925,0;.4706,-1.2363,0;8.3724,-4.3595,0;11.6878,-4.3929,0;6.4205,-6.5895,0;14.2393,-2.8853,0;10.4846,2.5787,0;7.1659,-2.2527,0;9.0995,-2.9419,0;8.2384,-1.2053,0;-2.9125,1.5778,0;12.7817,2.3305,0;9.0533,4.6626,0;1.4983,4.4674,0;5.212,3.8007,0;
Duplicates	ChEBI189701
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189701.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189701.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189701.sdf