CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111082_t0 (12024)

Formula C₉H₈N₂O₅

MW 224.17

InChIKey BRQIMWBIZLRLSV-XIMAAISONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP 1.739

PSA 116.06

MR 54.9555

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.64696

PM7_Total_Energy_ev -3060.07042

PM7_Electronic_Energy_ev -16718.77569

PM7_Dipole_Debye 2.46087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.041

PM7_LUMO_Energy_ev -1.743

PM7_COSMO_Area_square_ang 230.19

PM7_COSMO_Volue_cubic_ang 236.8

PM7_Electron_Affinity_ev 1.743

PM7_Ionization_Energy_ev 10.041

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -5.892

PM7_Electronigativity_ev 5.892

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 4.1836182212581345

OPENEYE_Name 4-acetamido-3-nitro-benzoic acid

SMILES c1cc(c(cc1C(=O)O)[N+](=O)[O-])NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1[N](=O)O)C(=O)O

InChI 1/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)/f/h10,13H

InChI_3D 1S/C9H9N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)(H,15,16)

AuxInfo 1/1/N:9,1,2,3,8,4,5,6,7,10,11,14,13,16,12,15/E:(13,14)(15,16)/F:9,1,2,3,8,4,5,6,7,10,11,14,16,13,12,15/E:(15,16)/CRV:11.5/rA:24nCCCCCCCCCNN+O-OOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s5s8;s6;s11;d7;d8;d11;s7;s1;s2;s3;s9;s9;s9;s10;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.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;0,3.0104,0;-.866,3.5104,0;1.7313,-1.0038,0;-2.5966,.4976,0;.866,3.5104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-1.7365,2.5001,0;3.0322,.2444,0;

Duplicates CHEMBL111082_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111082_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111082_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111082_t0.sdf

Formula	C₉H₈N₂O₅
MW	224.17
InChIKey	BRQIMWBIZLRLSV-XIMAAISONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	1.739
PSA	116.06
MR	54.9555
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.64696
PM7_Total_Energy_ev	-3060.07042
PM7_Electronic_Energy_ev	-16718.77569
PM7_Dipole_Debye	2.46087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.041
PM7_LUMO_Energy_ev	-1.743
PM7_COSMO_Area_square_ang	230.19
PM7_COSMO_Volue_cubic_ang	236.8
PM7_Electron_Affinity_ev	1.743
PM7_Ionization_Energy_ev	10.041
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-5.892
PM7_Electronigativity_ev	5.892
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	4.1836182212581345
OPENEYE_Name	4-acetamido-3-nitro-benzoic acid
SMILES	c1cc(c(cc1C(=O)O)[N+](=O)[O-])NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1[N](=O)O)C(=O)O
InChI	1/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)/f/h10,13H
InChI_3D	1S/C9H9N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)(H,15,16)
AuxInfo	1/1/N:9,1,2,3,8,4,5,6,7,10,11,14,13,16,12,15/E:(13,14)(15,16)/F:9,1,2,3,8,4,5,6,7,10,11,14,16,13,12,15/E:(15,16)/CRV:11.5/rA:24nCCCCCCCCCNN+O-OOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;s5s8;s6;s11;d7;d8;d11;s7;s1;s2;s3;s9;s9;s9;s10;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.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;0,3.0104,0;-.866,3.5104,0;1.7313,-1.0038,0;-2.5966,.4976,0;.866,3.5104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-3.9008,2.2438,0;-1.7365,2.5001,0;3.0322,.2444,0;
Duplicates	CHEMBL111082_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111082_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111082_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111082_t0.sdf