CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104154_p0 (4292)

Formula C₉H₁₅NO

MW 153.22

InChIKey OSMHAKPKSRJGTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.1653

PSA 20.31

MR 49.8

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.39574

PM7_Total_Energy_ev -1789.16957

PM7_Electronic_Energy_ev -10025.18915

PM7_Dipole_Debye 4.14546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.116

PM7_COSMO_Area_square_ang 202.45

PM7_COSMO_Volue_cubic_ang 207.83

PM7_Electron_Affinity_ev 0.116

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.297543119266055

OPENEYE_Name 1-[(1~{R})-1-ethyl-3,6-dihydro-2~{H}-pyridin-4-yl]ethanone

SMILES C1=C(CCN(C1)CC)C(=O)C

Canonical_SMILES CCN1CCC(=CC1)C(=O)C

InChI 1/C9H15NO/c1-3-10-6-4-9(5-7-10)8(2)11/h4H,3,5-7H2,1-2H3

InChI_3D 1S/C9H15NO/c1-3-10-6-4-9(5-7-10)8(2)11/h4H,3,5-7H2,1-2H3

AuxInfo 1/0/N:8,7,9,1,5,4,6,3,2,10,11/rA:26cCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s3;;s8;s4s6s9;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.866,-1.5,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,-1.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL104154_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104154_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104154_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104154_p0.sdf

Formula	C₉H₁₅NO
MW	153.22
InChIKey	OSMHAKPKSRJGTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.1653
PSA	20.31
MR	49.8
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.39574
PM7_Total_Energy_ev	-1789.16957
PM7_Electronic_Energy_ev	-10025.18915
PM7_Dipole_Debye	4.14546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.116
PM7_COSMO_Area_square_ang	202.45
PM7_COSMO_Volue_cubic_ang	207.83
PM7_Electron_Affinity_ev	0.116
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.297543119266055
OPENEYE_Name	1-[(1~{R})-1-ethyl-3,6-dihydro-2~{H}-pyridin-4-yl]ethanone
SMILES	C1=C(CCN(C1)CC)C(=O)C
Canonical_SMILES	CCN1CCC(=CC1)C(=O)C
InChI	1/C9H15NO/c1-3-10-6-4-9(5-7-10)8(2)11/h4H,3,5-7H2,1-2H3
InChI_3D	1S/C9H15NO/c1-3-10-6-4-9(5-7-10)8(2)11/h4H,3,5-7H2,1-2H3
AuxInfo	1/0/N:8,7,9,1,5,4,6,3,2,10,11/rA:26cCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s3;;s8;s4s6s9;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.866,-1.5,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,-1.5,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL104154_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104154_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104154_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104154_p0.sdf