CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194862 (108049)

Formula C₆H₇NO

MW 109.13

InChIKey SOHMZGMHXUQHGE-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 -25.5217

PM7_Total_Energy_ev -1313.05718

PM7_Electronic_Energy_ev -5632.54009

PM7_Dipole_Debye 4.70916

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 144.27

PM7_COSMO_Volue_cubic_ang 135.33

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 8.744

PM7_Global_Hardness_ev 4.372

PM7_Global_Softness_ev 0.22872827081427263

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.093

PM7_Electrophilicity_ev 2.534911253430924

OPENEYE_Name 5-methyl-1~{H}-pyridin-2-one

SMILES c1cc(=O)[nH]cc1C

Canonical_SMILES Cc1ccc(=O)[nH]c1

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

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

AuxInfo 1/1/N:6,1,2,3,4,5,7,8/F:m/rA:15nCCCCCCNOHHHHHHH/rB:d1;;s1d3;s2;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;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;0,2.5104,0;

Duplicates ChEBI194862

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194862.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194862.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194862.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	SOHMZGMHXUQHGE-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	-25.5217
PM7_Total_Energy_ev	-1313.05718
PM7_Electronic_Energy_ev	-5632.54009
PM7_Dipole_Debye	4.70916
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	144.27
PM7_COSMO_Volue_cubic_ang	135.33
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	8.744
PM7_Global_Hardness_ev	4.372
PM7_Global_Softness_ev	0.22872827081427263
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.093
PM7_Electrophilicity_ev	2.534911253430924
OPENEYE_Name	5-methyl-1~{H}-pyridin-2-one
SMILES	c1cc(=O)[nH]cc1C
Canonical_SMILES	Cc1ccc(=O)[nH]c1
InChI	1/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)
AuxInfo	1/1/N:6,1,2,3,4,5,7,8/F:m/rA:15nCCCCCCNOHHHHHHH/rB:d1;;s1d3;s2;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;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;0,2.5104,0;
Duplicates	ChEBI194862
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194862.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194862.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194862.sdf