CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104353 (4515)

Formula C₆H₅NO₂

MW 123.11

InChIKey JSTCPNFNKICNNO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.7901

PSA 49.66

MR 33.92

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.44231

PM7_Total_Energy_ev -1578.78207

PM7_Electronic_Energy_ev -6529.12074

PM7_Dipole_Debye 3.52551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 148.48

PM7_COSMO_Volue_cubic_ang 141.17

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -5.502

PM7_Electronigativity_ev 5.502

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 3.6631176185866408

OPENEYE_Name 4-nitrosophenol

SMILES c1cc(ccc1N=O)O

Canonical_SMILES O=Nc1ccc(cc1)O

InChI 1/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H

InChI_3D 1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8/E:(1,2)(3,4)/rA:14nCCCCCCNOOHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s6;s1;s2;s3;s4;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;

Duplicates CHEMBL104353;CHEMBL3276923_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104353.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104353.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104353.sdf

Formula	C₆H₅NO₂
MW	123.11
InChIKey	JSTCPNFNKICNNO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.7901
PSA	49.66
MR	33.92
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.44231
PM7_Total_Energy_ev	-1578.78207
PM7_Electronic_Energy_ev	-6529.12074
PM7_Dipole_Debye	3.52551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	148.48
PM7_COSMO_Volue_cubic_ang	141.17
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-5.502
PM7_Electronigativity_ev	5.502
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	3.6631176185866408
OPENEYE_Name	4-nitrosophenol
SMILES	c1cc(ccc1N=O)O
Canonical_SMILES	O=Nc1ccc(cc1)O
InChI	1/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H
InChI_3D	1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8/E:(1,2)(3,4)/rA:14nCCCCCCNOOHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s6;s1;s2;s3;s4;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	CHEMBL104353;CHEMBL3276923_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104353.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104353.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104353.sdf