CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102743 (2864)

Formula C₂₈H₃₀N₂O₁₂

MW 586.55

InChIKey HIXGDFVUMDJZQT-JNJPEOLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 14

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.81

logP 2.5157

PSA 191.91

MR 143.853

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -467.00937

PM7_Total_Energy_ev -7761.04812

PM7_Electronic_Energy_ev -79131.70956

PM7_Dipole_Debye 3.44039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 509.8

PM7_COSMO_Volue_cubic_ang 708.28

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 3.052118996643907

OPENEYE_Name 2-[(2,3-diacetoxybenzoyl)-[4-[(2,3-diacetoxybenzoyl)amino]butyl]amino]acetic acid

SMILES c1cc(c(c(c1)OC(=O)C)OC(=O)C)C(=O)NCCCCN(C(=O)c2cccc(c2OC(=O)C)OC(=O)C)CC(=O)O

Canonical_SMILES CC(=O)Oc1cccc(c1OC(=O)C)C(=O)NCCCCN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)CC(=O)O

InChI 1/C28H30N2O12/c1-16(31)39-22-11-7-9-20(25(22)41-18(3)33)27(37)29-13-5-6-14-30(15-24(35)36)28(38)21-10-8-12-23(40-17(2)32)26(21)42-19(4)34/h7-12H,5-6,13-15H2,1-4H3,(H,29,37)(H,35,36)/f/h29,35H

InChI_3D 1S/C28H30N2O12/c1-16(31)39-22-11-7-9-20(25(22)41-18(3)33)27(37)29-13-5-6-14-30(15-24(35)36)28(38)21-10-8-12-23(40-17(2)32)26(21)42-19(4)34/h7-12H,5-6,13-15H2,1-4H3,(H,29,37)(H,35,36)

AuxInfo 1/1/N:20,21,22,23,25,26,1,2,3,4,5,6,27,28,24,15,16,17,18,7,8,9,10,19,11,12,13,14,29,30,33,34,35,36,37,38,31,32,39,40,41,42/E:(35,36)/F:20,21,22,23,25,26,1,2,3,4,5,6,27,28,24,15,16,17,18,7,8,9,10,19,11,12,13,14,29,30,33,34,35,36,38,37,31,32,39,40,41,42/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;s8;;;;;;s15;s16;s17;s18;s19;;s25;s25;s26;s13s27;s14s24s28;d13;d14;d15;d16;d17;d18;d19;s19;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s38;/rC:;-6.9199,.2348,0;-.8675,.4975,0;-6.9229,1.2348,0;.8675,.4975,0;-7.7815,-.2728,0;-.8675,1.5027,0;-7.7964,1.7323,0;.8675,1.5027,0;-8.655,.2246,0;0,2.0104,0;-8.6669,1.2297,0;-1.735,2.0001,0;-7.8016,3.4823,0;2.5995,1.4976,0;-11.0332,-.1715,0;.866,3.5104,0;-10.1935,3.0957,0;-6.9429,5.9848,0;3.467,1.995,0;-11.8948,-.6791,0;.866,4.5104,0;-11.0624,3.5906,0;-6.94,4.9848,0;-4.3345,2.4925,0;-5.202,2.9899,0;-3.467,1.995,0;-6.0695,3.4874,0;-2.5995,1.4976,0;-6.937,3.9848,0;-1.7379,3.0001,0;-8.6691,3.9797,0;2.5966,.4976,0;-11.042,.8285,0;1.7321,3.0104,0;-9.3304,3.6008,0;-6.0784,6.4873,0;-7.8104,6.4822,0;1.735,2.0001,0;-10.1628,-.6638,0;0,3.0104,0;-10.1876,2.0957,0;0,-.5,0;-6.4855,-.0127,0;-1.3001,.2469,0;-6.491,1.4867,0;1.3001,.2469,0;-7.7779,-.7728,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-12.1486,-.2483,0;-11.6409,-1.1099,0;-12.3255,-.9329,0;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-10.815,4.0251,0;-11.3099,3.1561,0;-11.4969,3.838,0;-6.44,4.9863,0;-7.44,4.9833,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-2.5981,.9976,0;-7.8119,6.9822,0;

Duplicates CHEMBL102743

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102743.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102743.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102743.sdf

Formula	C₂₈H₃₀N₂O₁₂
MW	586.55
InChIKey	HIXGDFVUMDJZQT-JNJPEOLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	14
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.81
logP	2.5157
PSA	191.91
MR	143.853
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-467.00937
PM7_Total_Energy_ev	-7761.04812
PM7_Electronic_Energy_ev	-79131.70956
PM7_Dipole_Debye	3.44039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	509.8
PM7_COSMO_Volue_cubic_ang	708.28
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	3.052118996643907
OPENEYE_Name	2-[(2,3-diacetoxybenzoyl)-[4-[(2,3-diacetoxybenzoyl)amino]butyl]amino]acetic acid
SMILES	c1cc(c(c(c1)OC(=O)C)OC(=O)C)C(=O)NCCCCN(C(=O)c2cccc(c2OC(=O)C)OC(=O)C)CC(=O)O
Canonical_SMILES	CC(=O)Oc1cccc(c1OC(=O)C)C(=O)NCCCCN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)CC(=O)O
InChI	1/C28H30N2O12/c1-16(31)39-22-11-7-9-20(25(22)41-18(3)33)27(37)29-13-5-6-14-30(15-24(35)36)28(38)21-10-8-12-23(40-17(2)32)26(21)42-19(4)34/h7-12H,5-6,13-15H2,1-4H3,(H,29,37)(H,35,36)/f/h29,35H
InChI_3D	1S/C28H30N2O12/c1-16(31)39-22-11-7-9-20(25(22)41-18(3)33)27(37)29-13-5-6-14-30(15-24(35)36)28(38)21-10-8-12-23(40-17(2)32)26(21)42-19(4)34/h7-12H,5-6,13-15H2,1-4H3,(H,29,37)(H,35,36)
AuxInfo	1/1/N:20,21,22,23,25,26,1,2,3,4,5,6,27,28,24,15,16,17,18,7,8,9,10,19,11,12,13,14,29,30,33,34,35,36,37,38,31,32,39,40,41,42/E:(35,36)/F:20,21,22,23,25,26,1,2,3,4,5,6,27,28,24,15,16,17,18,7,8,9,10,19,11,12,13,14,29,30,33,34,35,36,38,37,31,32,39,40,41,42/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;s8;;;;;;s15;s16;s17;s18;s19;;s25;s25;s26;s13s27;s14s24s28;d13;d14;d15;d16;d17;d18;d19;s19;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s38;/rC:;-6.9199,.2348,0;-.8675,.4975,0;-6.9229,1.2348,0;.8675,.4975,0;-7.7815,-.2728,0;-.8675,1.5027,0;-7.7964,1.7323,0;.8675,1.5027,0;-8.655,.2246,0;0,2.0104,0;-8.6669,1.2297,0;-1.735,2.0001,0;-7.8016,3.4823,0;2.5995,1.4976,0;-11.0332,-.1715,0;.866,3.5104,0;-10.1935,3.0957,0;-6.9429,5.9848,0;3.467,1.995,0;-11.8948,-.6791,0;.866,4.5104,0;-11.0624,3.5906,0;-6.94,4.9848,0;-4.3345,2.4925,0;-5.202,2.9899,0;-3.467,1.995,0;-6.0695,3.4874,0;-2.5995,1.4976,0;-6.937,3.9848,0;-1.7379,3.0001,0;-8.6691,3.9797,0;2.5966,.4976,0;-11.042,.8285,0;1.7321,3.0104,0;-9.3304,3.6008,0;-6.0784,6.4873,0;-7.8104,6.4822,0;1.735,2.0001,0;-10.1628,-.6638,0;0,3.0104,0;-10.1876,2.0957,0;0,-.5,0;-6.4855,-.0127,0;-1.3001,.2469,0;-6.491,1.4867,0;1.3001,.2469,0;-7.7779,-.7728,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-12.1486,-.2483,0;-11.6409,-1.1099,0;-12.3255,-.9329,0;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-10.815,4.0251,0;-11.3099,3.1561,0;-11.4969,3.838,0;-6.44,4.9863,0;-7.44,4.9833,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-2.5981,.9976,0;-7.8119,6.9822,0;
Duplicates	CHEMBL102743
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102743.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102743.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102743.sdf