CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50192 (14348)

Formula C₆H₅NO

MW 107.11

InChIKey WELKBINNNXKQQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 0.801

PSA 40.92

MR 31.6847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.23498

PM7_Total_Energy_ev -1284.20541

PM7_Electronic_Energy_ev -5190.85147

PM7_Dipole_Debye 2.24616

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.537

PM7_LUMO_Energy_ev -1.842

PM7_COSMO_Area_square_ang 139.29

PM7_COSMO_Volue_cubic_ang 130.85

PM7_Electron_Affinity_ev 1.842

PM7_Ionization_Energy_ev 10.537

PM7_Energy_Gap_ev 8.695

PM7_Global_Hardness_ev 4.3475

PM7_Global_Softness_ev 0.23001725129384704

PM7_Chemical_Potential_ev -6.1895

PM7_Electronigativity_ev 6.1895

PM7_Back_Donation_Energy_ev -1.086875

PM7_Electrophilicity_ev 4.405970126509488

OPENEYE_Name 4-iminocyclohexa-2,5-dien-1-one

SMILES C1=CC(=O)C=CC1=N

Canonical_SMILES N=C1/C=CC(=O)C=C1

InChI 1/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H

InChI_3D 1S/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)/rA:13nCCCCCCNOHHHHH/rB:;d1;d2;s1s2;s3s4;d5;d6;s1;s2;s3;s4;s7;/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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;

Duplicates ChEBI50192

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50192.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50192.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50192.sdf

Formula	C₆H₅NO
MW	107.11
InChIKey	WELKBINNNXKQQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	0.801
PSA	40.92
MR	31.6847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.23498
PM7_Total_Energy_ev	-1284.20541
PM7_Electronic_Energy_ev	-5190.85147
PM7_Dipole_Debye	2.24616
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.537
PM7_LUMO_Energy_ev	-1.842
PM7_COSMO_Area_square_ang	139.29
PM7_COSMO_Volue_cubic_ang	130.85
PM7_Electron_Affinity_ev	1.842
PM7_Ionization_Energy_ev	10.537
PM7_Energy_Gap_ev	8.695
PM7_Global_Hardness_ev	4.3475
PM7_Global_Softness_ev	0.23001725129384704
PM7_Chemical_Potential_ev	-6.1895
PM7_Electronigativity_ev	6.1895
PM7_Back_Donation_Energy_ev	-1.086875
PM7_Electrophilicity_ev	4.405970126509488
OPENEYE_Name	4-iminocyclohexa-2,5-dien-1-one
SMILES	C1=CC(=O)C=CC1=N
Canonical_SMILES	N=C1/C=CC(=O)C=C1
InChI	1/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H
InChI_3D	1S/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)/rA:13nCCCCCCNOHHHHH/rB:;d1;d2;s1s2;s3s4;d5;d6;s1;s2;s3;s4;s7;/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;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;
Duplicates	ChEBI50192
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50192.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50192.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50192.sdf