CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108302 (8863)

Formula C₁₆H₁₂N₂O₆

MW 328.28

InChIKey HEKGZWWZBBQCOB-NARBNVOZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 1.9396

PSA 132.8

MR 81.067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.87782

PM7_Total_Energy_ev -4270.77216

PM7_Electronic_Energy_ev -28860.20429

PM7_Dipole_Debye 1.50895

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 329.89

PM7_COSMO_Volue_cubic_ang 361.04

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.16765992898966

OPENEYE_Name 2-[[(2-carboxybenzoyl)amino]carbamoyl]benzoic acid

SMILES c1ccc(c(c1)C(=O)NNC(=O)c2ccccc2C(=O)O)C(=O)O

Canonical_SMILES O=C(c1ccccc1C(=O)O)NNC(=O)c1ccccc1C(=O)O

InChI 1/C16H12N2O6/c19-13(9-5-1-3-7-11(9)15(21)22)17-18-14(20)10-6-2-4-8-12(10)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/f/h17-18,21,23H

InChI_3D 1S/C16H12N2O6/c19-13(9-5-1-3-7-11(9)15(21)22)17-18-14(20)10-6-2-4-8-12(10)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23,22,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/gE:(1,2)(3,4)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,23,21,24,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/rA:36nCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s11;s12;s13;s14s17;d13;d14;d15;d16;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s23;s24;/rC:;6.0666,3.4926,0;-.8675,.4975,0;6.9341,2.9951,0;.8675,.4975,0;5.1991,2.9951,0;-.8675,1.5027,0;6.9341,1.9899,0;.8675,1.5027,0;5.1991,1.9899,0;0,2.0104,0;6.0666,1.4822,0;1.735,2.0001,0;4.3316,1.4925,0;0,3.0104,0;6.0666,.4822,0;2.5995,1.4976,0;3.467,1.995,0;1.7379,3.0001,0;4.3286,.4925,0;.866,3.5104,0;5.2006,-.0178,0;-.866,3.5104,0;6.9326,-.0178,0;0,-.5,0;6.0666,3.9926,0;-1.3001,.2469,0;7.3667,3.2458,0;1.3001,.2469,0;4.7664,3.2458,0;-1.3012,1.7514,0;7.3678,1.7412,0;2.5981,.9976,0;3.4685,2.495,0;-.866,4.0104,0;6.9326,-.5178,0;

Duplicates CHEMBL108302

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108302.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108302.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108302.sdf

Formula	C₁₆H₁₂N₂O₆
MW	328.28
InChIKey	HEKGZWWZBBQCOB-NARBNVOZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	1.9396
PSA	132.8
MR	81.067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.87782
PM7_Total_Energy_ev	-4270.77216
PM7_Electronic_Energy_ev	-28860.20429
PM7_Dipole_Debye	1.50895
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	329.89
PM7_COSMO_Volue_cubic_ang	361.04
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.16765992898966
OPENEYE_Name	2-[[(2-carboxybenzoyl)amino]carbamoyl]benzoic acid
SMILES	c1ccc(c(c1)C(=O)NNC(=O)c2ccccc2C(=O)O)C(=O)O
Canonical_SMILES	O=C(c1ccccc1C(=O)O)NNC(=O)c1ccccc1C(=O)O
InChI	1/C16H12N2O6/c19-13(9-5-1-3-7-11(9)15(21)22)17-18-14(20)10-6-2-4-8-12(10)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/f/h17-18,21,23H
InChI_3D	1S/C16H12N2O6/c19-13(9-5-1-3-7-11(9)15(21)22)17-18-14(20)10-6-2-4-8-12(10)16(23)24/h1-8H,(H,17,19)(H,18,20)(H,21,22)(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23,22,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)/gE:(1,2)(3,4)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,23,21,24,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/rA:36nCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;s11;s12;s13;s14s17;d13;d14;d15;d16;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s23;s24;/rC:;6.0666,3.4926,0;-.8675,.4975,0;6.9341,2.9951,0;.8675,.4975,0;5.1991,2.9951,0;-.8675,1.5027,0;6.9341,1.9899,0;.8675,1.5027,0;5.1991,1.9899,0;0,2.0104,0;6.0666,1.4822,0;1.735,2.0001,0;4.3316,1.4925,0;0,3.0104,0;6.0666,.4822,0;2.5995,1.4976,0;3.467,1.995,0;1.7379,3.0001,0;4.3286,.4925,0;.866,3.5104,0;5.2006,-.0178,0;-.866,3.5104,0;6.9326,-.0178,0;0,-.5,0;6.0666,3.9926,0;-1.3001,.2469,0;7.3667,3.2458,0;1.3001,.2469,0;4.7664,3.2458,0;-1.3012,1.7514,0;7.3678,1.7412,0;2.5981,.9976,0;3.4685,2.495,0;-.866,4.0104,0;6.9326,-.5178,0;
Duplicates	CHEMBL108302
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108302.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108302.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108302.sdf