CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111756_t0 (12833)

Formula C₉H₇N₃O₈

MW 285.17

InChIKey WPCARQWRKAHVHE-ZNJUECTONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.62

logP 1.7674

PSA 185.95

MR 64.22

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.38896

PM7_Total_Energy_ev -4115.09827

PM7_Electronic_Energy_ev -25144.65054

PM7_Dipole_Debye 6.45405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.179

PM7_LUMO_Energy_ev -2.303

PM7_COSMO_Area_square_ang 261.24

PM7_COSMO_Volue_cubic_ang 280.87

PM7_Electron_Affinity_ev 2.303

PM7_Ionization_Energy_ev 10.179

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -6.241

PM7_Electronigativity_ev 6.241

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 4.945414042661249

OPENEYE_Name 4-acetamido-3-hydroxy-2,6-dinitro-benzoic acid

SMILES c1c(c(c(c(c1[N+](=O)[O-])C(=O)O)[N+](=O)[O-])O)NC(=O)C

Canonical_SMILES CC(=O)Nc1cc([N](=O)O)c(c(c1O)[N](=O)O)C(=O)O

InChI 1/C9H7N3O8/c1-3(13)10-4-2-5(11(17)18)6(9(15)16)7(8(4)14)12(19)20/h2,14H,1H3,(H,10,13)(H,15,16)/f/h10,15H

InChI_3D 1S/C9H9N3O8/c1-3(13)10-4-2-5(11(17)18)6(9(15)16)7(8(4)14)12(19)20/h2,14H,1H3,(H,10,13)(H,15,16)(H,17,18)(H,19,20)

AuxInfo 1/1/N:9,1,8,3,4,2,5,6,7,10,11,12,16,19,15,20,13,17,14,18/E:(15,16)(17,18)(19,20)/F:9,1,8,3,4,2,5,6,7,10,11,12,16,19,20,15,13,17,14,18/E:(17,18)(19,20)/CRV:11.5,12.5/rA:27nCCCCCCCCCNN+N+O-O-OOOOOOHHHHHHH/rB:;d1;s1d2;s2;s3d5;s2;;s8;s3s8;s4;s5;s11;s12;d7;d8;d11;d12;s6;s7;s1;s9;s9;s9;s10;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;-3.467,1.995,0;-1.735,2.0001,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;1.7313,-1.0038,0;-2.5966,.4976,0;-.866,-1.5,0;2.5995,1.4976,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-1.7365,2.5001,0;-.433,3.2604,0;3.0322,.2444,0;

Duplicates CHEMBL111756_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111756_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111756_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111756_t0.sdf

Formula	C₉H₇N₃O₈
MW	285.17
InChIKey	WPCARQWRKAHVHE-ZNJUECTONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.62
logP	1.7674
PSA	185.95
MR	64.22
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.38896
PM7_Total_Energy_ev	-4115.09827
PM7_Electronic_Energy_ev	-25144.65054
PM7_Dipole_Debye	6.45405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.179
PM7_LUMO_Energy_ev	-2.303
PM7_COSMO_Area_square_ang	261.24
PM7_COSMO_Volue_cubic_ang	280.87
PM7_Electron_Affinity_ev	2.303
PM7_Ionization_Energy_ev	10.179
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-6.241
PM7_Electronigativity_ev	6.241
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	4.945414042661249
OPENEYE_Name	4-acetamido-3-hydroxy-2,6-dinitro-benzoic acid
SMILES	c1c(c(c(c(c1[N+](=O)[O-])C(=O)O)[N+](=O)[O-])O)NC(=O)C
Canonical_SMILES	CC(=O)Nc1cc([N](=O)O)c(c(c1O)[N](=O)O)C(=O)O
InChI	1/C9H7N3O8/c1-3(13)10-4-2-5(11(17)18)6(9(15)16)7(8(4)14)12(19)20/h2,14H,1H3,(H,10,13)(H,15,16)/f/h10,15H
InChI_3D	1S/C9H9N3O8/c1-3(13)10-4-2-5(11(17)18)6(9(15)16)7(8(4)14)12(19)20/h2,14H,1H3,(H,10,13)(H,15,16)(H,17,18)(H,19,20)
AuxInfo	1/1/N:9,1,8,3,4,2,5,6,7,10,11,12,16,19,15,20,13,17,14,18/E:(15,16)(17,18)(19,20)/F:9,1,8,3,4,2,5,6,7,10,11,12,16,19,20,15,13,17,14,18/E:(17,18)(19,20)/CRV:11.5,12.5/rA:27nCCCCCCCCCNN+N+O-O-OOOOOOHHHHHHH/rB:;d1;s1d2;s2;s3d5;s2;;s8;s3s8;s4;s5;s11;s12;d7;d8;d11;d12;s6;s7;s1;s9;s9;s9;s10;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-2.5995,1.4976,0;-3.467,1.995,0;-1.735,2.0001,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;1.7313,-1.0038,0;-2.5966,.4976,0;-.866,-1.5,0;2.5995,1.4976,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-1.7365,2.5001,0;-.433,3.2604,0;3.0322,.2444,0;
Duplicates	CHEMBL111756_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111756_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111756_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111756_t0.sdf