CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104154_p7 (4293)

Formula C₉H₁₆NO

MW 154.23

InChIKey OSMHAKPKSRJGTE-VUWZXRAONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

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 0.72

logP 1.3795

PSA 21.51

MR 50.7627

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.20399

PM7_Total_Energy_ev -1796.35165

PM7_Electronic_Energy_ev -10317.29902

PM7_Dipole_Debye 8.78211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.464

PM7_LUMO_Energy_ev -4.216

PM7_COSMO_Area_square_ang 203.94

PM7_COSMO_Volue_cubic_ang 210.88

PM7_Electron_Affinity_ev 4.216

PM7_Ionization_Energy_ev 13.464

PM7_Energy_Gap_ev 9.248

PM7_Global_Hardness_ev 4.624

PM7_Global_Softness_ev 0.21626297577854672

PM7_Chemical_Potential_ev -8.84

PM7_Electronigativity_ev 8.84

PM7_Back_Donation_Energy_ev -1.156

PM7_Electrophilicity_ev 8.45

OPENEYE_Name 1-[(1~{R})-1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl]ethanone

SMILES C1=C(CC[NH+](C1)CC)C(=O)C

Canonical_SMILES CC[N@@H+]1CCC(=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/p+1/fC9H16NO/h10H/q+1

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

AuxInfo 1/1/N:8,7,9,1,5,4,6,3,2,10,11/F:m/rA:27cCCCCCCCCCN+OHHHHHHHHHHHHHHHH/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;s10;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.866,-1.5,0;-1.7718,4.1135,0;-1.1275,3.3488,0;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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL104154_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104154_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104154_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104154_p7.sdf

Formula	C₉H₁₆NO
MW	154.23
InChIKey	OSMHAKPKSRJGTE-VUWZXRAONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
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	0.72
logP	1.3795
PSA	21.51
MR	50.7627
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.20399
PM7_Total_Energy_ev	-1796.35165
PM7_Electronic_Energy_ev	-10317.29902
PM7_Dipole_Debye	8.78211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.464
PM7_LUMO_Energy_ev	-4.216
PM7_COSMO_Area_square_ang	203.94
PM7_COSMO_Volue_cubic_ang	210.88
PM7_Electron_Affinity_ev	4.216
PM7_Ionization_Energy_ev	13.464
PM7_Energy_Gap_ev	9.248
PM7_Global_Hardness_ev	4.624
PM7_Global_Softness_ev	0.21626297577854672
PM7_Chemical_Potential_ev	-8.84
PM7_Electronigativity_ev	8.84
PM7_Back_Donation_Energy_ev	-1.156
PM7_Electrophilicity_ev	8.45
OPENEYE_Name	1-[(1~{R})-1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl]ethanone
SMILES	C1=C(CC[NH+](C1)CC)C(=O)C
Canonical_SMILES	CC[N@@H+]1CCC(=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/p+1/fC9H16NO/h10H/q+1
InChI_3D	1S/C9H15NO/c1-3-10-6-4-9(5-7-10)8(2)11/h4H,3,5-7H2,1-2H3/p+1
AuxInfo	1/1/N:8,7,9,1,5,4,6,3,2,10,11/F:m/rA:27cCCCCCCCCCN+OHHHHHHHHHHHHHHHH/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;s10;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.866,-1.5,0;-1.7718,4.1135,0;-1.1275,3.3488,0;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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL104154_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104154_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104154_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104154_p7.sdf