CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178013 (94210)

Formula C₈H₉NO

MW 135.17

InChIKey MWTAIRKNMHLZBS-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 0.93

logP 1.5926

PSA 29.96

MR 39.3975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.87977

PM7_Total_Energy_ev -1585.49634

PM7_Electronic_Energy_ev -7808.99441

PM7_Dipole_Debye 2.32834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.17

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 171.27

PM7_COSMO_Volue_cubic_ang 171.09

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 10.17

PM7_Energy_Gap_ev 9.308

PM7_Global_Hardness_ev 4.654

PM7_Global_Softness_ev 0.21486892995272883

PM7_Chemical_Potential_ev -5.516

PM7_Electronigativity_ev 5.516

PM7_Back_Donation_Energy_ev -1.1635

PM7_Electrophilicity_ev 3.2688285345938977

OPENEYE_Name 1-(3-methyl-4-pyridyl)ethanone

SMILES c1cncc(c1C(=O)C)C

Canonical_SMILES CC(=O)c1ccncc1C

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

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

AuxInfo 1/0/N:7,8,1,2,3,5,6,4,9,10/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;;s1;s3d4;s4;s5;s6;s2d3;d6;s1;s2;s3;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,-1,0;1.7328,-.0038,0;-.866,-1.5,0;0,2.0104,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.116,-1.067,0;-1.299,-1.75,0;-.616,-1.933,0;

Duplicates ChEBI178013

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178013.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178013.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178013.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	MWTAIRKNMHLZBS-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	0.93
logP	1.5926
PSA	29.96
MR	39.3975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.87977
PM7_Total_Energy_ev	-1585.49634
PM7_Electronic_Energy_ev	-7808.99441
PM7_Dipole_Debye	2.32834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.17
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	171.27
PM7_COSMO_Volue_cubic_ang	171.09
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	10.17
PM7_Energy_Gap_ev	9.308
PM7_Global_Hardness_ev	4.654
PM7_Global_Softness_ev	0.21486892995272883
PM7_Chemical_Potential_ev	-5.516
PM7_Electronigativity_ev	5.516
PM7_Back_Donation_Energy_ev	-1.1635
PM7_Electrophilicity_ev	3.2688285345938977
OPENEYE_Name	1-(3-methyl-4-pyridyl)ethanone
SMILES	c1cncc(c1C(=O)C)C
Canonical_SMILES	CC(=O)c1ccncc1C
InChI	1/C8H9NO/c1-6-5-9-4-3-8(6)7(2)10/h3-5H,1-2H3
InChI_3D	1S/C8H9NO/c1-6-5-9-4-3-8(6)7(2)10/h3-5H,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,5,6,4,9,10/rA:19nCCCCCCCCNOHHHHHHHHH/rB:d1;;s1;s3d4;s4;s5;s6;s2d3;d6;s1;s2;s3;s7;s7;s7;s8;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,-1,0;1.7328,-.0038,0;-.866,-1.5,0;0,2.0104,0;.866,-1.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-1.116,-1.067,0;-1.299,-1.75,0;-.616,-1.933,0;
Duplicates	ChEBI178013
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178013.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178013.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178013.sdf