CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194930 (108117)

Formula C₆H₇NO

MW 109.13

InChIKey MVKDNXIKAWKCCS-QDQILVOLNA-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 0.6833

PSA 32.86

MR 32.0287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.04548

PM7_Total_Energy_ev -1313.07863

PM7_Electronic_Energy_ev -5690.28117

PM7_Dipole_Debye 3.49473

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.073

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 143.46

PM7_COSMO_Volue_cubic_ang 136.04

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 9.073

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.6595

PM7_Electronigativity_ev 4.6595

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.459605783391866

OPENEYE_Name 3-methyl-1~{H}-pyridin-2-one

SMILES c1cc(c(=O)[nH]c1)C

Canonical_SMILES O=c1[nH]cccc1C

InChI 1/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)/f/h7H

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

AuxInfo 1/1/N:6,1,2,3,4,5,7,8/F:m/rA:15nCCCCCCNOHHHHHHH/rB:s1;d1;d2;s4;s4;s3s5;d5;s1;s2;s3;s6;s6;s6;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;0,2.5104,0;

Duplicates ChEBI194930

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194930.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194930.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194930.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	MVKDNXIKAWKCCS-QDQILVOLNA-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	0.6833
PSA	32.86
MR	32.0287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.04548
PM7_Total_Energy_ev	-1313.07863
PM7_Electronic_Energy_ev	-5690.28117
PM7_Dipole_Debye	3.49473
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.073
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	143.46
PM7_COSMO_Volue_cubic_ang	136.04
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	9.073
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.6595
PM7_Electronigativity_ev	4.6595
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.459605783391866
OPENEYE_Name	3-methyl-1~{H}-pyridin-2-one
SMILES	c1cc(c(=O)[nH]c1)C
Canonical_SMILES	O=c1[nH]cccc1C
InChI	1/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
AuxInfo	1/1/N:6,1,2,3,4,5,7,8/F:m/rA:15nCCCCCCNOHHHHHHH/rB:s1;d1;d2;s4;s4;s3s5;d5;s1;s2;s3;s6;s6;s6;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;0,2.5104,0;
Duplicates	ChEBI194930
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194930.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194930.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194930.sdf