CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI262350_t0 (108703)

Formula C₇H₅NO₄

MW 167.12

InChIKey OTLNPYWUJOZPPA-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 -65.00512

PM7_Total_Energy_ev -2291.70848

PM7_Electronic_Energy_ev -10433.83232

PM7_Dipole_Debye 3.46747

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.028

PM7_LUMO_Energy_ev -2.018

PM7_COSMO_Area_square_ang 179.76

PM7_COSMO_Volue_cubic_ang 177.24

PM7_Electron_Affinity_ev 2.018

PM7_Ionization_Energy_ev 11.028

PM7_Energy_Gap_ev 9.01

PM7_Global_Hardness_ev 4.505

PM7_Global_Softness_ev 0.22197558268590456

PM7_Chemical_Potential_ev -6.523

PM7_Electronigativity_ev 6.523

PM7_Back_Donation_Energy_ev -1.12625

PM7_Electrophilicity_ev 4.722478246392897

OPENEYE_Name 4-nitrobenzoic acid

SMILES c1cc(ccc1C(=O)O)[N+](=O)[O-]

Canonical_SMILES OC(=O)c1ccc(cc1)[N](=O)O

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

InChI_3D 1S/C7H6NO4/c9-7(10)5-1-3-6(4-2-5)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:(1,2)(3,4)(9,10)(11,12)/F:1,2,3,4,5,6,7,8,12,10,9,11/E:(1,2)(3,4)(11,12)/CRV:8.5/rA:17nCCCCCCCN+O-OOOHHHHH/rB:;d1;s2;s1d2;s3d4;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;0,-1,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-2,0;

Duplicates ChEBI262350_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000262250-0000262499/ChEBI262350_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000262250-0000262499/ChEBI262350_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000262250-0000262499/ChEBI262350_t0.sdf

Formula	C₇H₅NO₄
MW	167.12
InChIKey	OTLNPYWUJOZPPA-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	-65.00512
PM7_Total_Energy_ev	-2291.70848
PM7_Electronic_Energy_ev	-10433.83232
PM7_Dipole_Debye	3.46747
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.028
PM7_LUMO_Energy_ev	-2.018
PM7_COSMO_Area_square_ang	179.76
PM7_COSMO_Volue_cubic_ang	177.24
PM7_Electron_Affinity_ev	2.018
PM7_Ionization_Energy_ev	11.028
PM7_Energy_Gap_ev	9.01
PM7_Global_Hardness_ev	4.505
PM7_Global_Softness_ev	0.22197558268590456
PM7_Chemical_Potential_ev	-6.523
PM7_Electronigativity_ev	6.523
PM7_Back_Donation_Energy_ev	-1.12625
PM7_Electrophilicity_ev	4.722478246392897
OPENEYE_Name	4-nitrobenzoic acid
SMILES	c1cc(ccc1C(=O)O)[N+](=O)[O-]
Canonical_SMILES	OC(=O)c1ccc(cc1)[N](=O)O
InChI	1/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/f/h9H
InChI_3D	1S/C7H6NO4/c9-7(10)5-1-3-6(4-2-5)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:(1,2)(3,4)(9,10)(11,12)/F:1,2,3,4,5,6,7,8,12,10,9,11/E:(1,2)(3,4)(11,12)/CRV:8.5/rA:17nCCCCCCCN+O-OOOHHHHH/rB:;d1;s2;s1d2;s3d4;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;0,-1,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-2,0;
Duplicates	ChEBI262350_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000262250-0000262499/ChEBI262350_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000262250-0000262499/ChEBI262350_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000262250-0000262499/ChEBI262350_t0.sdf