CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179146 (95191)

Formula C₈H₉NO

MW 135.17

InChIKey NIGBUKPEJHINOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.5926

PSA 29.96

MR 39.3975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.75235

PM7_Total_Energy_ev -1585.53955

PM7_Electronic_Energy_ev -7691.26636

PM7_Dipole_Debye 3.17202

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.226

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 174.99

PM7_COSMO_Volue_cubic_ang 171.54

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 10.226

PM7_Energy_Gap_ev 9.27

PM7_Global_Hardness_ev 4.635

PM7_Global_Softness_ev 0.21574973031283712

PM7_Chemical_Potential_ev -5.591

PM7_Electronigativity_ev 5.591

PM7_Back_Donation_Energy_ev -1.15875

PM7_Electrophilicity_ev 3.3720907227615964

OPENEYE_Name 1-(2-methyl-4-pyridyl)ethanone

SMILES c1cnc(cc1C(=O)C)C

Canonical_SMILES Cc1nccc(c1)C(=O)C

InChI 1/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3

InChI_3D 1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3

AuxInfo 1/0/N:7,8,1,3,2,5,6,4,9,10/rA:19nCCCCCCCCNOHHHHHHHHH/rB:;d1;s1d2;s2;s4;s5;s6;s3d5;d6;s1;s2;s3;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;0,2.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;

Duplicates ChEBI179146

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179146.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179146.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179146.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	NIGBUKPEJHINOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.5926
PSA	29.96
MR	39.3975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.75235
PM7_Total_Energy_ev	-1585.53955
PM7_Electronic_Energy_ev	-7691.26636
PM7_Dipole_Debye	3.17202
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.226
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	174.99
PM7_COSMO_Volue_cubic_ang	171.54
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	10.226
PM7_Energy_Gap_ev	9.27
PM7_Global_Hardness_ev	4.635
PM7_Global_Softness_ev	0.21574973031283712
PM7_Chemical_Potential_ev	-5.591
PM7_Electronigativity_ev	5.591
PM7_Back_Donation_Energy_ev	-1.15875
PM7_Electrophilicity_ev	3.3720907227615964
OPENEYE_Name	1-(2-methyl-4-pyridyl)ethanone
SMILES	c1cnc(cc1C(=O)C)C
Canonical_SMILES	Cc1nccc(c1)C(=O)C
InChI	1/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3
InChI_3D	1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3
AuxInfo	1/0/N:7,8,1,3,2,5,6,4,9,10/rA:19nCCCCCCCCNOHHHHHHHHH/rB:;d1;s1d2;s2;s4;s5;s6;s3d5;d6;s1;s2;s3;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;0,2.0104,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;
Duplicates	ChEBI179146
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179146.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179146.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179146.sdf