CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194825 (108010)

Formula C₆H₇NO

MW 109.13

InChIKey YBDRFJXGJQULGH-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 -27.25094

PM7_Total_Energy_ev -1313.13255

PM7_Electronic_Energy_ev -5639.58714

PM7_Dipole_Debye 4.6081

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev -0.271

PM7_COSMO_Area_square_ang 144.26

PM7_COSMO_Volue_cubic_ang 135.72

PM7_Electron_Affinity_ev 0.271

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 8.985

PM7_Global_Hardness_ev 4.4925

PM7_Global_Softness_ev 0.22259321090706732

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.123125

PM7_Electrophilicity_ev 2.5254237340011128

OPENEYE_Name 4-methyl-1~{H}-pyridin-2-one

SMILES c1c[nH]c(=O)cc1C

Canonical_SMILES Cc1cc[nH]c(=O)c1

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

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

AuxInfo 1/1/N:6,1,3,2,4,5,7,8/F:m/rA:15nCCCCCCNOHHHHHHH/rB:;d1;s1d2;s2;s4;s3s5;d5;s1;s2;s3;s6;s6;s6;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;0,2.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;0,2.5104,0;

Duplicates ChEBI194825

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194825.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194825.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194825.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	YBDRFJXGJQULGH-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	-27.25094
PM7_Total_Energy_ev	-1313.13255
PM7_Electronic_Energy_ev	-5639.58714
PM7_Dipole_Debye	4.6081
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	-0.271
PM7_COSMO_Area_square_ang	144.26
PM7_COSMO_Volue_cubic_ang	135.72
PM7_Electron_Affinity_ev	0.271
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	8.985
PM7_Global_Hardness_ev	4.4925
PM7_Global_Softness_ev	0.22259321090706732
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.123125
PM7_Electrophilicity_ev	2.5254237340011128
OPENEYE_Name	4-methyl-1~{H}-pyridin-2-one
SMILES	c1c[nH]c(=O)cc1C
Canonical_SMILES	Cc1cc[nH]c(=O)c1
InChI	1/C6H7NO/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H7NO/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)
AuxInfo	1/1/N:6,1,3,2,4,5,7,8/F:m/rA:15nCCCCCCNOHHHHHHH/rB:;d1;s1d2;s2;s4;s3s5;d5;s1;s2;s3;s6;s6;s6;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;0,2.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;0,2.5104,0;
Duplicates	ChEBI194825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194825.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194825.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194825.sdf