CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102902 (3012)

Formula C₃₄H₃₄N₂O₁₂

MW 662.65

InChIKey DCELNRNPESSFOI-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 48

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 14

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.39

logP 3.8907

PSA 183.12

MR 168.814

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -437.88914

PM7_Total_Energy_ev -8551.4633

PM7_Electronic_Energy_ev -96004.67076

PM7_Dipole_Debye 6.86628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 555.15

PM7_COSMO_Volue_cubic_ang 798.41

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 3.0237694210333457

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

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

Canonical_SMILES CC(=O)Oc1c(cccc1C(=O)N(CCCN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)Cc1ccccc1C(=O)O)C)OC(=O)C

InChI 1/C34H34N2O12/c1-20(37)45-28-15-8-13-26(30(28)47-22(3)39)32(41)35(5)17-10-18-36(19-24-11-6-7-12-25(24)34(43)44)33(42)27-14-9-16-29(46-21(2)38)31(27)48-23(4)40/h6-9,11-16H,10,17-19H2,1-5H3,(H,43,44)/f/h43H

InChI_3D 1S/C34H34N2O12/c1-20(37)45-28-15-8-13-26(30(28)47-22(3)39)32(41)35(5)17-10-18-36(19-24-11-6-7-12-25(24)34(43)44)33(42)27-14-9-16-29(46-21(2)38)31(27)48-23(4)40/h6-9,11-16H,10,17-19H2,1-5H3,(H,43,44)

AuxInfo 1/1/N:26,27,28,29,30,2,1,3,4,32,8,5,6,7,9,10,33,34,31,22,23,24,25,14,11,12,13,15,16,17,18,19,20,21,35,36,40,41,42,43,37,38,39,44,45,46,47,48/E:(43,44)/F:26,27,28,29,30,2,1,3,4,32,8,5,6,7,9,10,33,34,31,22,23,24,25,14,11,12,13,15,16,17,18,19,20,21,35,36,40,41,42,43,37,38,44,39,45,46,47,48/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;;s32;s32;s19s30s33;s20s31s34;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s44;/rC:;-.8675,.4975,0;6.7087,7.8907,0;-2.5951,2.5051,0;.8675,.4975,0;5.8427,7.3906,0;-1.7291,3.0052,0;-.8675,1.5027,0;7.5777,7.3957,0;-3.4641,3.0001,0;.8675,1.5027,0;5.8457,6.3854,0;-1.7321,4.0104,0;0,2.0104,0;7.5807,6.3905,0;-3.467,4.0053,0;6.7147,5.8803,0;-2.601,4.5155,0;4.3301,5.5104,0;-.866,4.5104,0;1.735,2.0001,0;8.4555,4.8957,0;-5.1991,3.9951,0;5.8531,4.3777,0;-3.4715,6.013,0;9.3245,4.4008,0;-6.068,4.4899,0;5.856,3.3777,0;-3.4744,7.013,0;3.4641,7.0104,0;0,3.0104,0;1.732,5.0104,0;2.5981,5.5104,0;.866,4.5104,0;3.4641,6.0104,0;0,4.0104,0;4.3301,4.5104,0;-.866,5.5104,0;1.7379,3.0001,0;7.5925,4.3906,0;-5.1932,2.9951,0;4.9856,4.8752,0;-4.336,5.5104,0;2.5995,1.4976,0;8.4496,5.8956,0;-4.336,4.5002,0;6.7176,4.8803,0;-2.604,5.5155,0;0,-.5,0;-1.3001,.2469,0;6.7073,8.3907,0;-2.5936,2.0051,0;1.3001,.2469,0;5.4093,7.6399,0;-1.2957,2.7559,0;-1.3012,1.7514,0;8.0096,7.6476,0;-3.896,2.7482,0;9.077,3.9663,0;9.5719,4.8353,0;9.759,4.1533,0;-6.3155,4.0555,0;-5.8206,4.9244,0;-6.5025,4.7374,0;5.356,3.3762,0;6.356,3.3792,0;5.8575,2.8777,0;-3.9744,7.0115,0;-2.9744,7.0144,0;-3.4759,7.513,0;2.9641,7.0104,0;3.9641,7.0104,0;3.4641,7.5104,0;.5,3.0104,0;-.5,3.0104,0;1.482,5.4434,0;1.9821,4.5774,0;2.3481,5.9434,0;2.8481,5.0774,0;.616,4.9434,0;1.116,4.0774,0;3.0333,1.7463,0;

Duplicates CHEMBL102902

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102902.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102902.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102902.sdf

Formula	C₃₄H₃₄N₂O₁₂
MW	662.65
InChIKey	DCELNRNPESSFOI-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	48
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	14
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.39
logP	3.8907
PSA	183.12
MR	168.814
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-437.88914
PM7_Total_Energy_ev	-8551.4633
PM7_Electronic_Energy_ev	-96004.67076
PM7_Dipole_Debye	6.86628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	555.15
PM7_COSMO_Volue_cubic_ang	798.41
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	3.0237694210333457
OPENEYE_Name	2-[[(2,3-diacetoxybenzoyl)-[3-[(2,3-diacetoxybenzoyl)-methyl-amino]propyl]amino]methyl]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)CN(C(=O)c2cccc(c2OC(=O)C)OC(=O)C)CCCN(C(=O)c3cccc(c3OC(=O)C)OC(=O)C)C
Canonical_SMILES	CC(=O)Oc1c(cccc1C(=O)N(CCCN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)Cc1ccccc1C(=O)O)C)OC(=O)C
InChI	1/C34H34N2O12/c1-20(37)45-28-15-8-13-26(30(28)47-22(3)39)32(41)35(5)17-10-18-36(19-24-11-6-7-12-25(24)34(43)44)33(42)27-14-9-16-29(46-21(2)38)31(27)48-23(4)40/h6-9,11-16H,10,17-19H2,1-5H3,(H,43,44)/f/h43H
InChI_3D	1S/C34H34N2O12/c1-20(37)45-28-15-8-13-26(30(28)47-22(3)39)32(41)35(5)17-10-18-36(19-24-11-6-7-12-25(24)34(43)44)33(42)27-14-9-16-29(46-21(2)38)31(27)48-23(4)40/h6-9,11-16H,10,17-19H2,1-5H3,(H,43,44)
AuxInfo	1/1/N:26,27,28,29,30,2,1,3,4,32,8,5,6,7,9,10,33,34,31,22,23,24,25,14,11,12,13,15,16,17,18,19,20,21,35,36,40,41,42,43,37,38,39,44,45,46,47,48/E:(43,44)/F:26,27,28,29,30,2,1,3,4,32,8,5,6,7,9,10,33,34,31,22,23,24,25,14,11,12,13,15,16,17,18,19,20,21,35,36,40,41,42,43,37,38,44,39,45,46,47,48/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;;s32;s32;s19s30s33;s20s31s34;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s44;/rC:;-.8675,.4975,0;6.7087,7.8907,0;-2.5951,2.5051,0;.8675,.4975,0;5.8427,7.3906,0;-1.7291,3.0052,0;-.8675,1.5027,0;7.5777,7.3957,0;-3.4641,3.0001,0;.8675,1.5027,0;5.8457,6.3854,0;-1.7321,4.0104,0;0,2.0104,0;7.5807,6.3905,0;-3.467,4.0053,0;6.7147,5.8803,0;-2.601,4.5155,0;4.3301,5.5104,0;-.866,4.5104,0;1.735,2.0001,0;8.4555,4.8957,0;-5.1991,3.9951,0;5.8531,4.3777,0;-3.4715,6.013,0;9.3245,4.4008,0;-6.068,4.4899,0;5.856,3.3777,0;-3.4744,7.013,0;3.4641,7.0104,0;0,3.0104,0;1.732,5.0104,0;2.5981,5.5104,0;.866,4.5104,0;3.4641,6.0104,0;0,4.0104,0;4.3301,4.5104,0;-.866,5.5104,0;1.7379,3.0001,0;7.5925,4.3906,0;-5.1932,2.9951,0;4.9856,4.8752,0;-4.336,5.5104,0;2.5995,1.4976,0;8.4496,5.8956,0;-4.336,4.5002,0;6.7176,4.8803,0;-2.604,5.5155,0;0,-.5,0;-1.3001,.2469,0;6.7073,8.3907,0;-2.5936,2.0051,0;1.3001,.2469,0;5.4093,7.6399,0;-1.2957,2.7559,0;-1.3012,1.7514,0;8.0096,7.6476,0;-3.896,2.7482,0;9.077,3.9663,0;9.5719,4.8353,0;9.759,4.1533,0;-6.3155,4.0555,0;-5.8206,4.9244,0;-6.5025,4.7374,0;5.356,3.3762,0;6.356,3.3792,0;5.8575,2.8777,0;-3.9744,7.0115,0;-2.9744,7.0144,0;-3.4759,7.513,0;2.9641,7.0104,0;3.9641,7.0104,0;3.4641,7.5104,0;.5,3.0104,0;-.5,3.0104,0;1.482,5.4434,0;1.9821,4.5774,0;2.3481,5.9434,0;2.8481,5.0774,0;.616,4.9434,0;1.116,4.0774,0;3.0333,1.7463,0;
Duplicates	CHEMBL102902
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102902.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102902.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102902.sdf