CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12300 (10052)

Formula C₁₂H₉NO₂

MW 199.21

InChIKey BAJQRLZAPXASRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

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 3.73

logP 3.785

PSA 45.82

MR 60.7

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.24203

PM7_Total_Energy_ev -2368.77309

PM7_Electronic_Energy_ev -13062.66282

PM7_Dipole_Debye 5.7544

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.9

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 226.77

PM7_COSMO_Volue_cubic_ang 233.88

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 9.9

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -5.6575

PM7_Electronigativity_ev 5.6575

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 3.772222304065999

OPENEYE_Name 1-nitro-4-phenyl-benzene

SMILES c1ccc(cc1)c2ccc(cc2)N(=O)=O

Canonical_SMILES O=N(=O)c1ccc(cc1)c1ccccc1

InChI 1/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H

InChI_3D 1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:13.5/rA:24nCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;d13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;-.866,6.5208,0;.866,6.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;

Duplicates DB12300

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12300.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12300.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12300.sdf

Formula	C₁₂H₉NO₂
MW	199.21
InChIKey	BAJQRLZAPXASRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
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	3.73
logP	3.785
PSA	45.82
MR	60.7
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.24203
PM7_Total_Energy_ev	-2368.77309
PM7_Electronic_Energy_ev	-13062.66282
PM7_Dipole_Debye	5.7544
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.9
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	226.77
PM7_COSMO_Volue_cubic_ang	233.88
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	9.9
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-5.6575
PM7_Electronigativity_ev	5.6575
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	3.772222304065999
OPENEYE_Name	1-nitro-4-phenyl-benzene
SMILES	c1ccc(cc1)c2ccc(cc2)N(=O)=O
Canonical_SMILES	O=N(=O)c1ccc(cc1)c1ccccc1
InChI	1/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChI_3D	1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:13.5/rA:24nCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;d13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;-.866,6.5208,0;.866,6.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;
Duplicates	DB12300
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12300.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12300.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12300.sdf