CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182161 (97398)

Formula C₃₀H₂₉N₃O₁₆

MW 687.57

InChIKey NTWRWGRCGVKQNS-NOBCULPENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 19

HB_Donor 11

HB_Acceptor 14

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -2

logP -0.0482

PSA 318.81

MR 160.57

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -625.86202

PM7_Total_Energy_ev -9359.84866

PM7_Electronic_Energy_ev -108666.09988

PM7_Dipole_Debye 6.40746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 476.6

PM7_COSMO_Volue_cubic_ang 744.92

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 3.196669884291284

OPENEYE_Name (2~{S})-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2~{S})-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2~{S})-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxy-propanoyl]oxy-propanoyl]oxy-propanoic acid

SMILES c1cc(c(c(c1)O)O)C(=O)NC(C(=O)O)COC(=O)C(COC(=O)C(CO)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O

Canonical_SMILES OC[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O)NC(=O)c1cccc(c1O)O)NC(=O)c1cccc(c1O)O)NC(=O)c1cccc(c1O)O

InChI 1/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/f/h31-33,44H

InChI_3D 1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/t16-,17-,18-/m0/s1

AuxInfo 1/1/N:2,1,3,5,4,6,8,7,9,25,26,27,11,10,12,29,28,30,14,13,15,17,16,18,20,19,21,22,23,24,32,31,33,47,41,40,42,44,43,45,35,34,36,37,46,38,39,49,48/E:(44,45)/F:2,1,3,5,4,6,8,7,9,25,26,27,11,10,12,29,28,30,14,13,15,17,16,18,20,19,21,22,23,24,32,31,33,47,41,40,42,44,43,45,35,34,36,46,37,38,39,49,48/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;d7;d8;d9;d10s13;d11s14;d12s15;s10;s11;s12;;;;;;;s22s26;s23s25;s24s27;s19s28;s20s29;s21s30;d19;d20;d21;d22;d23;d24;s13;s14;s15;s16;s17;s18;s22;s25;s23s27;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s40;s41;s42;s43;s44;s45;s46;s47;/rC:;.8759,9.844,0;-7.9799,6.3179,0;-.8675,.4975,0;-.1241,9.841,0;-6.9798,6.3208,0;.8675,.4975,0;1.3835,8.9824,0;-8.4824,5.4533,0;-.8675,1.5027,0;-.6216,8.9676,0;-6.4772,5.4503,0;.8675,1.5027,0;.8861,8.1089,0;-7.9798,4.5828,0;0,2.0104,0;-.119,8.0971,0;-6.9747,4.5768,0;-1.735,2.0001,0;-1.6216,8.9646,0;-5.4773,5.4532,0;-3.9645,1.1275,0;-3.1161,7.0942,0;-2.9747,4.5946,0;-4.119,8.0912,0;-2.9696,2.8625,0;-3.9777,5.5916,0;-3.467,1.995,0;-3.119,8.0942,0;-3.9747,4.5916,0;-2.5995,1.4976,0;-2.119,8.0971,0;-4.9747,4.5887,0;-1.7379,3.0001,0;-2.1241,9.8292,0;-4.9798,6.3207,0;-3.4619,.263,0;-2.2486,6.5967,0;-2.4773,5.4621,0;1.735,2.0001,0;1.3937,7.2474,0;-8.4824,3.7182,0;0,3.0104,0;-.6139,7.2281,0;-6.4747,3.7108,0;-4.9645,1.1246,0;-5.119,8.0883,0;-3.9806,6.5916,0;-2.4722,3.73,0;0,-.5,0;1.1233,10.2785,0;-8.2299,6.7509,0;-1.3001,.2469,0;-.376,10.2729,0;-6.7305,6.7542,0;1.3001,.2469,0;1.8835,8.9861,0;-8.9824,5.454,0;-4.1175,7.5912,0;-4.1205,8.5912,0;-3.4033,3.1113,0;-2.5358,2.6138,0;-3.4777,5.5931,0;-4.4777,5.5901,0;-3.9008,2.2438,0;-3.1205,8.5942,0;-3.9732,4.0916,0;-2.5981,.9976,0;-1.8677,7.6648,0;-5.2234,4.1549,0;1.7365,2.5001,0;1.1476,6.8122,0;-8.9824,3.7197,0;-.433,3.2604,0;-.3613,6.7966,0;-6.7247,3.2778,0;-5.2132,.6908,0;-5.3677,7.6545,0;

Duplicates ChEBI182161

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182161.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182161.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182161.sdf

Formula	C₃₀H₂₉N₃O₁₆
MW	687.57
InChIKey	NTWRWGRCGVKQNS-NOBCULPENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	19
HB_Donor	11
HB_Acceptor	14
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-2
logP	-0.0482
PSA	318.81
MR	160.57
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-625.86202
PM7_Total_Energy_ev	-9359.84866
PM7_Electronic_Energy_ev	-108666.09988
PM7_Dipole_Debye	6.40746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	476.6
PM7_COSMO_Volue_cubic_ang	744.92
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	3.196669884291284
OPENEYE_Name	(2~{S})-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2~{S})-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2~{S})-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxy-propanoyl]oxy-propanoyl]oxy-propanoic acid
SMILES	c1cc(c(c(c1)O)O)C(=O)NC(C(=O)O)COC(=O)C(COC(=O)C(CO)NC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O
Canonical_SMILES	OC[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O)NC(=O)c1cccc(c1O)O)NC(=O)c1cccc(c1O)O)NC(=O)c1cccc(c1O)O
InChI	1/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/f/h31-33,44H
InChI_3D	1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/t16-,17-,18-/m0/s1
AuxInfo	1/1/N:2,1,3,5,4,6,8,7,9,25,26,27,11,10,12,29,28,30,14,13,15,17,16,18,20,19,21,22,23,24,32,31,33,47,41,40,42,44,43,45,35,34,36,37,46,38,39,49,48/E:(44,45)/F:2,1,3,5,4,6,8,7,9,25,26,27,11,10,12,29,28,30,14,13,15,17,16,18,20,19,21,22,23,24,32,31,33,47,41,40,42,44,43,45,35,34,36,46,37,38,39,49,48/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;d7;d8;d9;d10s13;d11s14;d12s15;s10;s11;s12;;;;;;;s22s26;s23s25;s24s27;s19s28;s20s29;s21s30;d19;d20;d21;d22;d23;d24;s13;s14;s15;s16;s17;s18;s22;s25;s23s27;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s40;s41;s42;s43;s44;s45;s46;s47;/rC:;.8759,9.844,0;-7.9799,6.3179,0;-.8675,.4975,0;-.1241,9.841,0;-6.9798,6.3208,0;.8675,.4975,0;1.3835,8.9824,0;-8.4824,5.4533,0;-.8675,1.5027,0;-.6216,8.9676,0;-6.4772,5.4503,0;.8675,1.5027,0;.8861,8.1089,0;-7.9798,4.5828,0;0,2.0104,0;-.119,8.0971,0;-6.9747,4.5768,0;-1.735,2.0001,0;-1.6216,8.9646,0;-5.4773,5.4532,0;-3.9645,1.1275,0;-3.1161,7.0942,0;-2.9747,4.5946,0;-4.119,8.0912,0;-2.9696,2.8625,0;-3.9777,5.5916,0;-3.467,1.995,0;-3.119,8.0942,0;-3.9747,4.5916,0;-2.5995,1.4976,0;-2.119,8.0971,0;-4.9747,4.5887,0;-1.7379,3.0001,0;-2.1241,9.8292,0;-4.9798,6.3207,0;-3.4619,.263,0;-2.2486,6.5967,0;-2.4773,5.4621,0;1.735,2.0001,0;1.3937,7.2474,0;-8.4824,3.7182,0;0,3.0104,0;-.6139,7.2281,0;-6.4747,3.7108,0;-4.9645,1.1246,0;-5.119,8.0883,0;-3.9806,6.5916,0;-2.4722,3.73,0;0,-.5,0;1.1233,10.2785,0;-8.2299,6.7509,0;-1.3001,.2469,0;-.376,10.2729,0;-6.7305,6.7542,0;1.3001,.2469,0;1.8835,8.9861,0;-8.9824,5.454,0;-4.1175,7.5912,0;-4.1205,8.5912,0;-3.4033,3.1113,0;-2.5358,2.6138,0;-3.4777,5.5931,0;-4.4777,5.5901,0;-3.9008,2.2438,0;-3.1205,8.5942,0;-3.9732,4.0916,0;-2.5981,.9976,0;-1.8677,7.6648,0;-5.2234,4.1549,0;1.7365,2.5001,0;1.1476,6.8122,0;-8.9824,3.7197,0;-.433,3.2604,0;-.3613,6.7966,0;-6.7247,3.2778,0;-5.2132,.6908,0;-5.3677,7.6545,0;
Duplicates	ChEBI182161
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182161.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182161.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182161.sdf