CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25620_t0 (7506)

Formula C₇H₅NO₄

MW 167.12

InChIKey SLAMLWHELXOEJZ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 1.7076

PSA 86.96

MR 40.6428

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.32422

PM7_Total_Energy_ev -2291.44986

PM7_Electronic_Energy_ev -10880.33329

PM7_Dipole_Debye 6.02709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.909

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 176.84

PM7_COSMO_Volue_cubic_ang 177.99

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 10.909

PM7_Energy_Gap_ev 9.359

PM7_Global_Hardness_ev 4.6795

PM7_Global_Softness_ev 0.21369804466289133

PM7_Chemical_Potential_ev -6.2295

PM7_Electronigativity_ev 6.2295

PM7_Back_Donation_Energy_ev -1.169875

PM7_Electrophilicity_ev 4.146454776151298

OPENEYE_Name 2-nitrobenzoic acid

SMILES c1ccc(c(c1)C(=O)O)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccccc1C(=O)O

InChI 1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/f/h9H

InChI_3D 1S/C7H6NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,12,9,11/E:(9,10)(11,12)/F:1,2,3,4,5,6,7,8,12,10,9,11/E:(11,12)/CRV:8.5/rA:17nCCCCCCCN+O-OOOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s8;d7;d8;s7;s1;s2;s3;s4;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;2.5995,1.4976,0;.866,3.5104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;

Duplicates ChEBI25620_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25620_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25620_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25620_t0.sdf

Formula	C₇H₅NO₄
MW	167.12
InChIKey	SLAMLWHELXOEJZ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	1.7076
PSA	86.96
MR	40.6428
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.32422
PM7_Total_Energy_ev	-2291.44986
PM7_Electronic_Energy_ev	-10880.33329
PM7_Dipole_Debye	6.02709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.909
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	176.84
PM7_COSMO_Volue_cubic_ang	177.99
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	10.909
PM7_Energy_Gap_ev	9.359
PM7_Global_Hardness_ev	4.6795
PM7_Global_Softness_ev	0.21369804466289133
PM7_Chemical_Potential_ev	-6.2295
PM7_Electronigativity_ev	6.2295
PM7_Back_Donation_Energy_ev	-1.169875
PM7_Electrophilicity_ev	4.146454776151298
OPENEYE_Name	2-nitrobenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccccc1C(=O)O
InChI	1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/f/h9H
InChI_3D	1S/C7H6NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,12,9,11/E:(9,10)(11,12)/F:1,2,3,4,5,6,7,8,12,10,9,11/E:(11,12)/CRV:8.5/rA:17nCCCCCCCN+O-OOOHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s8;d7;d8;s7;s1;s2;s3;s4;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;2.5995,1.4976,0;.866,3.5104,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;
Duplicates	ChEBI25620_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25620_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25620_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025500-0000025749/ChEBI25620_t0.sdf