CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194916 (108103)

Formula C₆H₇NO

MW 109.13

InChIKey DVVGIUUJYPYENY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 0.3853

PSA 22

MR 31.964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.42001

PM7_Total_Energy_ev -1312.7045

PM7_Electronic_Energy_ev -5715.39917

PM7_Dipole_Debye 4.24284

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 143.48

PM7_COSMO_Volue_cubic_ang 135.91

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 2.484723169622556

OPENEYE_Name 1-methylpyridin-2-one

SMILES c1cc(=O)n(cc1)C

Canonical_SMILES O=c1ccccn1C

InChI 1/C6H7NO/c1-7-5-3-2-4-6(7)8/h2-5H,1H3

InChI_3D 1S/C6H7NO/c1-7-5-3-2-4-6(7)8/h2-5H,1H3

AuxInfo 1/0/N:6,1,3,2,4,5,7,8/rA:15nCCCCCCNOHHHHHHH/rB:d1;s1;d3;s2;;s4s5s6;d5;s1;s2;s3;s4;s6;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,3.0104,0;0,2.0104,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI194916

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194916.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194916.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194916.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	DVVGIUUJYPYENY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	0.3853
PSA	22
MR	31.964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.42001
PM7_Total_Energy_ev	-1312.7045
PM7_Electronic_Energy_ev	-5715.39917
PM7_Dipole_Debye	4.24284
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	143.48
PM7_COSMO_Volue_cubic_ang	135.91
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	2.484723169622556
OPENEYE_Name	1-methylpyridin-2-one
SMILES	c1cc(=O)n(cc1)C
Canonical_SMILES	O=c1ccccn1C
InChI	1/C6H7NO/c1-7-5-3-2-4-6(7)8/h2-5H,1H3
InChI_3D	1S/C6H7NO/c1-7-5-3-2-4-6(7)8/h2-5H,1H3
AuxInfo	1/0/N:6,1,3,2,4,5,7,8/rA:15nCCCCCCNOHHHHHHH/rB:d1;s1;d3;s2;;s4s5s6;d5;s1;s2;s3;s4;s6;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,3.0104,0;0,2.0104,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI194916
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194916.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194916.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194916.sdf