CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27798_t0 (7837)

Formula C₆H₅NO₂

MW 123.11

InChIKey LQNUZADURLCDLV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.0094

PSA 49.66

MR 33.6835

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.32017

PM7_Total_Energy_ev -1577.96323

PM7_Electronic_Energy_ev -6624.4552

PM7_Dipole_Debye 5.09326

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.712

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 148.31

PM7_COSMO_Volue_cubic_ang 140.21

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 10.712

PM7_Energy_Gap_ev 9.354

PM7_Global_Hardness_ev 4.677

PM7_Global_Softness_ev 0.21381227282446014

PM7_Chemical_Potential_ev -6.035

PM7_Electronigativity_ev 6.035

PM7_Back_Donation_Energy_ev -1.16925

PM7_Electrophilicity_ev 3.8936524481505237

OPENEYE_Name nitrobenzene

SMILES c1ccc(cc1)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccccc1

InChI 1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

InChI_3D 1S/C6H6NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)/CRV:7.5/rA:14nCCCCCCN+O-OHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI27798_t0;ChEBI27798_t1;ChEBI193044_t0;ChEBI193044_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27798_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27798_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27798_t0.sdf

Formula	C₆H₅NO₂
MW	123.11
InChIKey	LQNUZADURLCDLV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.0094
PSA	49.66
MR	33.6835
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.32017
PM7_Total_Energy_ev	-1577.96323
PM7_Electronic_Energy_ev	-6624.4552
PM7_Dipole_Debye	5.09326
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.712
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	148.31
PM7_COSMO_Volue_cubic_ang	140.21
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	10.712
PM7_Energy_Gap_ev	9.354
PM7_Global_Hardness_ev	4.677
PM7_Global_Softness_ev	0.21381227282446014
PM7_Chemical_Potential_ev	-6.035
PM7_Electronigativity_ev	6.035
PM7_Back_Donation_Energy_ev	-1.16925
PM7_Electrophilicity_ev	3.8936524481505237
OPENEYE_Name	nitrobenzene
SMILES	c1ccc(cc1)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccccc1
InChI	1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
InChI_3D	1S/C6H6NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3)(4,5)(8,9)/CRV:7.5/rA:14nCCCCCCN+O-OHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;d7;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI27798_t0;ChEBI27798_t1;ChEBI193044_t0;ChEBI193044_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27798_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27798_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27798_t0.sdf