CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194784 (107967)

Formula C₈H₁₁NO

MW 137.18

InChIKey NHYGCOYUWGZZQX-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

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 1.17

logP 1.2457

PSA 32.86

MR 41.8017

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.9984

PM7_Total_Energy_ev -1613.19533

PM7_Electronic_Energy_ev -8230.18504

PM7_Dipole_Debye 4.06091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 179.85

PM7_COSMO_Volue_cubic_ang 178.42

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.81

PM7_Global_Hardness_ev 4.405

PM7_Global_Softness_ev 0.22701475595913734

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -1.10125

PM7_Electrophilicity_ev 2.3005679909194097

OPENEYE_Name 3-ethyl-6-methyl-1~{H}-pyridin-2-one

SMILES c1cc([nH]c(=O)c1CC)C

Canonical_SMILES CCc1ccc([nH]c1=O)C

InChI 1/C8H11NO/c1-3-7-5-4-6(2)9-8(7)10/h4-5H,3H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H11NO/c1-3-7-5-4-6(2)9-8(7)10/h4-5H,3H2,1-2H3,(H,9,10)

AuxInfo 1/1/N:7,6,8,2,1,4,3,5,9,10/F:m/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:s1;d1;d2;s3;s4;;s3s7;s4s5;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.4822,-.4364,0;1.9834,.4289,0;0,2.5104,0;

Duplicates ChEBI194784

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194784.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194784.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194784.sdf

Formula	C₈H₁₁NO
MW	137.18
InChIKey	NHYGCOYUWGZZQX-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
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	1.17
logP	1.2457
PSA	32.86
MR	41.8017
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.9984
PM7_Total_Energy_ev	-1613.19533
PM7_Electronic_Energy_ev	-8230.18504
PM7_Dipole_Debye	4.06091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	179.85
PM7_COSMO_Volue_cubic_ang	178.42
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.81
PM7_Global_Hardness_ev	4.405
PM7_Global_Softness_ev	0.22701475595913734
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-1.10125
PM7_Electrophilicity_ev	2.3005679909194097
OPENEYE_Name	3-ethyl-6-methyl-1~{H}-pyridin-2-one
SMILES	c1cc([nH]c(=O)c1CC)C
Canonical_SMILES	CCc1ccc([nH]c1=O)C
InChI	1/C8H11NO/c1-3-7-5-4-6(2)9-8(7)10/h4-5H,3H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H11NO/c1-3-7-5-4-6(2)9-8(7)10/h4-5H,3H2,1-2H3,(H,9,10)
AuxInfo	1/1/N:7,6,8,2,1,4,3,5,9,10/F:m/rA:21nCCCCCCCCNOHHHHHHHHHHH/rB:s1;d1;d2;s3;s4;;s3s7;s4s5;d5;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;2.5981,-.505,0;1.7328,-.0038,0;0,2.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.4822,-.4364,0;1.9834,.4289,0;0,2.5104,0;
Duplicates	ChEBI194784
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194784.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194784.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194784.sdf