CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102713 (2837)

Formula C₃₄H₃₄N₂O₁₂

MW 662.65

InChIKey WDBNNZCGKJBOBY-VOKWHDPUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 48

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 21

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 3.67

logP 4.3295

PSA 191.91

MR 168.72

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.90376

PM7_Total_Energy_ev -8551.64001

PM7_Electronic_Energy_ev -94116.03868

PM7_Dipole_Debye 3.07112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 572.29

PM7_COSMO_Volue_cubic_ang 799.84

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 2.9345951180448453

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

SMILES c1ccc(c(c1)C(=O)O)CN(C(=O)c2cccc(c2OC(=O)C)OC(=O)C)CCCCNC(=O)c3cccc(c3OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)Oc1cccc(c1OC(=O)C)C(=O)NCCCCN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)Cc1ccccc1C(=O)O

InChI 1/C34H34N2O12/c1-20(37)45-28-15-9-13-26(30(28)47-22(3)39)32(41)35-17-7-8-18-36(19-24-11-5-6-12-25(24)34(43)44)33(42)27-14-10-16-29(46-21(2)38)31(27)48-23(4)40/h5-6,9-16H,7-8,17-19H2,1-4H3,(H,35,41)(H,43,44)/f/h35,43H

InChI_3D 1S/C34H34N2O12/c1-20(37)45-28-15-9-13-26(30(28)47-22(3)39)32(41)35-17-7-8-18-36(19-24-11-5-6-12-25(24)34(43)44)33(42)27-14-10-16-29(46-21(2)38)31(27)48-23(4)40/h5-6,9-16H,7-8,17-19H2,1-4H3,(H,35,41)(H,43,44)

AuxInfo 1/1/N:26,27,28,29,2,1,31,32,3,4,8,5,6,7,9,10,33,34,30,22,23,24,25,14,11,12,13,15,16,17,18,19,20,21,35,36,40,41,42,43,37,38,39,44,45,46,47,48/E:(43,44)/F:26,27,28,29,2,1,31,32,3,4,8,5,6,7,9,10,33,34,30,22,23,24,25,14,11,12,13,15,16,17,18,19,20,21,35,36,40,41,42,43,37,38,44,39,45,46,47,48/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s2;s3;s4;d5;s6;s7;d8s11;d9;d10;d12s15;d13s16;s12;s13;s11;;;;;s22;s23;s24;s25;s14;;s31;s31;s32;s19s33;s20s30s34;d19;d20;d21;d22;d23;d24;d25;s21;s15s22;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s44;/rC:;-.8675,.4975,0;7.5748,8.3907,0;-2.5951,2.5051,0;.8675,.4975,0;6.7087,7.8906,0;-1.7291,3.0052,0;-.8675,1.5027,0;8.4437,7.8957,0;-3.4641,3.0001,0;.8675,1.5027,0;6.7117,6.8854,0;-1.7321,4.0104,0;0,2.0104,0;8.4467,6.8905,0;-3.467,4.0053,0;7.5807,6.3803,0;-2.601,4.5155,0;5.1962,6.0104,0;-.866,4.5104,0;1.735,2.0001,0;9.3216,5.3957,0;-5.1991,3.9951,0;6.7191,4.8777,0;-3.4715,6.013,0;10.1905,4.9008,0;-6.068,4.4899,0;6.722,3.8777,0;-3.4744,7.013,0;0,3.0104,0;2.5981,5.5104,0;1.732,5.0104,0;3.4641,6.0104,0;.866,4.5104,0;4.3301,6.5104,0;0,4.0104,0;5.1962,5.0104,0;-.866,5.5104,0;1.7379,3.0001,0;8.4585,4.8906,0;-5.1932,2.9951,0;5.8516,5.3752,0;-4.336,5.5104,0;2.5995,1.4976,0;9.3156,6.3956,0;-4.336,4.5002,0;7.5836,5.3803,0;-2.604,5.5155,0;0,-.5,0;-1.3001,.2469,0;7.5733,8.8907,0;-2.5936,2.0051,0;1.3001,.2469,0;6.2753,8.1399,0;-1.2957,2.7559,0;-1.3012,1.7514,0;8.8756,8.1476,0;-3.896,2.7482,0;9.9431,4.4663,0;10.438,5.3353,0;10.625,4.6533,0;-6.3155,4.0555,0;-5.8206,4.9244,0;-6.5025,4.7374,0;6.222,3.8762,0;7.222,3.8792,0;6.7235,3.3777,0;-3.9744,7.0115,0;-2.9744,7.0144,0;-3.4759,7.513,0;.5,3.0104,0;-.5,3.0104,0;2.8481,5.0774,0;2.3481,5.9434,0;1.482,5.4434,0;1.9821,4.5774,0;3.7141,5.5774,0;3.2141,6.4434,0;.616,4.9434,0;1.116,4.0774,0;4.3301,7.0104,0;3.0333,1.7463,0;

Duplicates CHEMBL102713

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102713.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102713.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102713.sdf

Formula	C₃₄H₃₄N₂O₁₂
MW	662.65
InChIKey	WDBNNZCGKJBOBY-VOKWHDPUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	48
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	21
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	3.67
logP	4.3295
PSA	191.91
MR	168.72
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.90376
PM7_Total_Energy_ev	-8551.64001
PM7_Electronic_Energy_ev	-94116.03868
PM7_Dipole_Debye	3.07112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	572.29
PM7_COSMO_Volue_cubic_ang	799.84
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	2.9345951180448453
OPENEYE_Name	2-[[(2,3-diacetoxybenzoyl)-[4-[(2,3-diacetoxybenzoyl)amino]butyl]amino]methyl]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)CN(C(=O)c2cccc(c2OC(=O)C)OC(=O)C)CCCCNC(=O)c3cccc(c3OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)Oc1cccc(c1OC(=O)C)C(=O)NCCCCN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)Cc1ccccc1C(=O)O
InChI	1/C34H34N2O12/c1-20(37)45-28-15-9-13-26(30(28)47-22(3)39)32(41)35-17-7-8-18-36(19-24-11-5-6-12-25(24)34(43)44)33(42)27-14-10-16-29(46-21(2)38)31(27)48-23(4)40/h5-6,9-16H,7-8,17-19H2,1-4H3,(H,35,41)(H,43,44)/f/h35,43H
InChI_3D	1S/C34H34N2O12/c1-20(37)45-28-15-9-13-26(30(28)47-22(3)39)32(41)35-17-7-8-18-36(19-24-11-5-6-12-25(24)34(43)44)33(42)27-14-10-16-29(46-21(2)38)31(27)48-23(4)40/h5-6,9-16H,7-8,17-19H2,1-4H3,(H,35,41)(H,43,44)
AuxInfo	1/1/N:26,27,28,29,2,1,31,32,3,4,8,5,6,7,9,10,33,34,30,22,23,24,25,14,11,12,13,15,16,17,18,19,20,21,35,36,40,41,42,43,37,38,39,44,45,46,47,48/E:(43,44)/F:26,27,28,29,2,1,31,32,3,4,8,5,6,7,9,10,33,34,30,22,23,24,25,14,11,12,13,15,16,17,18,19,20,21,35,36,40,41,42,43,37,38,44,39,45,46,47,48/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s2;s3;s4;d5;s6;s7;d8s11;d9;d10;d12s15;d13s16;s12;s13;s11;;;;;s22;s23;s24;s25;s14;;s31;s31;s32;s19s33;s20s30s34;d19;d20;d21;d22;d23;d24;d25;s21;s15s22;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s44;/rC:;-.8675,.4975,0;7.5748,8.3907,0;-2.5951,2.5051,0;.8675,.4975,0;6.7087,7.8906,0;-1.7291,3.0052,0;-.8675,1.5027,0;8.4437,7.8957,0;-3.4641,3.0001,0;.8675,1.5027,0;6.7117,6.8854,0;-1.7321,4.0104,0;0,2.0104,0;8.4467,6.8905,0;-3.467,4.0053,0;7.5807,6.3803,0;-2.601,4.5155,0;5.1962,6.0104,0;-.866,4.5104,0;1.735,2.0001,0;9.3216,5.3957,0;-5.1991,3.9951,0;6.7191,4.8777,0;-3.4715,6.013,0;10.1905,4.9008,0;-6.068,4.4899,0;6.722,3.8777,0;-3.4744,7.013,0;0,3.0104,0;2.5981,5.5104,0;1.732,5.0104,0;3.4641,6.0104,0;.866,4.5104,0;4.3301,6.5104,0;0,4.0104,0;5.1962,5.0104,0;-.866,5.5104,0;1.7379,3.0001,0;8.4585,4.8906,0;-5.1932,2.9951,0;5.8516,5.3752,0;-4.336,5.5104,0;2.5995,1.4976,0;9.3156,6.3956,0;-4.336,4.5002,0;7.5836,5.3803,0;-2.604,5.5155,0;0,-.5,0;-1.3001,.2469,0;7.5733,8.8907,0;-2.5936,2.0051,0;1.3001,.2469,0;6.2753,8.1399,0;-1.2957,2.7559,0;-1.3012,1.7514,0;8.8756,8.1476,0;-3.896,2.7482,0;9.9431,4.4663,0;10.438,5.3353,0;10.625,4.6533,0;-6.3155,4.0555,0;-5.8206,4.9244,0;-6.5025,4.7374,0;6.222,3.8762,0;7.222,3.8792,0;6.7235,3.3777,0;-3.9744,7.0115,0;-2.9744,7.0144,0;-3.4759,7.513,0;.5,3.0104,0;-.5,3.0104,0;2.8481,5.0774,0;2.3481,5.9434,0;1.482,5.4434,0;1.9821,4.5774,0;3.7141,5.5774,0;3.2141,6.4434,0;.616,4.9434,0;1.116,4.0774,0;4.3301,7.0104,0;3.0333,1.7463,0;
Duplicates	CHEMBL102713
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102713.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102713.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102713.sdf