CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194620 (107794)

Formula C₁₂H₉NO

MW 183.21

InChIKey SKFLCXNDKRUHTA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.3126

PSA 29.96

MR 54.1115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.72044

PM7_Total_Energy_ev -2075.89713

PM7_Electronic_Energy_ev -11610.00167

PM7_Dipole_Debye 3.52862

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.217

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 214.5

PM7_COSMO_Volue_cubic_ang 224.78

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 10.217

PM7_Energy_Gap_ev 9.366

PM7_Global_Hardness_ev 4.683

PM7_Global_Softness_ev 0.21353833013025839

PM7_Chemical_Potential_ev -5.534

PM7_Electronigativity_ev 5.534

PM7_Back_Donation_Energy_ev -1.17075

PM7_Electrophilicity_ev 3.2698223361093315

OPENEYE_Name phenyl(4-pyridyl)methanone

SMILES c1ccc(cc1)C(=O)c2ccncc2

Canonical_SMILES O=C(c1ccncc1)c1ccccc1

InChI 1/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H

InChI_3D 1S/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s10s11;s8d9;d12;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:-3.2566,-2.8802,0;-3.2595,-1.8802,0;-2.392,-3.3827,0;-2.389,-1.3776,0;-1.5215,-2.8801,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5155,-1.875,0;;0,-1,0;0,2.0104,0;.866,-1.5,0;-3.6896,-3.1302,0;-3.6929,-1.6308,0;-2.3927,-3.8827,0;-2.3905,-.8776,0;-1.0892,-3.1314,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI194620

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194620.sdf

Formula	C₁₂H₉NO
MW	183.21
InChIKey	SKFLCXNDKRUHTA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.3126
PSA	29.96
MR	54.1115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.72044
PM7_Total_Energy_ev	-2075.89713
PM7_Electronic_Energy_ev	-11610.00167
PM7_Dipole_Debye	3.52862
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.217
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	214.5
PM7_COSMO_Volue_cubic_ang	224.78
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	10.217
PM7_Energy_Gap_ev	9.366
PM7_Global_Hardness_ev	4.683
PM7_Global_Softness_ev	0.21353833013025839
PM7_Chemical_Potential_ev	-5.534
PM7_Electronigativity_ev	5.534
PM7_Back_Donation_Energy_ev	-1.17075
PM7_Electrophilicity_ev	3.2698223361093315
OPENEYE_Name	phenyl(4-pyridyl)methanone
SMILES	c1ccc(cc1)C(=O)c2ccncc2
Canonical_SMILES	O=C(c1ccncc1)c1ccccc1
InChI	1/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H
InChI_3D	1S/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s10s11;s8d9;d12;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:-3.2566,-2.8802,0;-3.2595,-1.8802,0;-2.392,-3.3827,0;-2.389,-1.3776,0;-1.5215,-2.8801,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5155,-1.875,0;;0,-1,0;0,2.0104,0;.866,-1.5,0;-3.6896,-3.1302,0;-3.6929,-1.6308,0;-2.3927,-3.8827,0;-2.3905,-.8776,0;-1.0892,-3.1314,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI194620
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194620.sdf