CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100611_p0 (640)

Formula C₁₄H₁₉N

MW 201.31

InChIKey HTFZSXPLQFPODP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.122

PSA 3.24

MR 70.072

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.19201

PM7_Total_Energy_ev -2161.87918

PM7_Electronic_Energy_ev -14552.52828

PM7_Dipole_Debye 1.65112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 254.27

PM7_COSMO_Volue_cubic_ang 275.36

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.221

PM7_Electronigativity_ev 4.221

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.0804344932274637

OPENEYE_Name (1~{R})-1-isopropyl-4-phenyl-3,6-dihydro-2~{H}-pyridine

SMILES c1ccc(cc1)C2=CCN(CC2)C(C)C

Canonical_SMILES CC(N1CCC(=CC1)c1ccccc1)C

InChI 1/C14H19N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3

InChI_3D 1S/C14H19N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,7,10,9,11,14,6,8,15/E:(1,2)(4,5)(6,7)/rA:34cCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;;s12s13;s9s11s14;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-1,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1,3.7604,0;-1,3.7604,0;0,3.7604,0;0,2.0104,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-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;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;0,4.2604,0;

Duplicates CHEMBL100611_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100611_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100611_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100611_p0.sdf

Formula	C₁₄H₁₉N
MW	201.31
InChIKey	HTFZSXPLQFPODP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.122
PSA	3.24
MR	70.072
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.19201
PM7_Total_Energy_ev	-2161.87918
PM7_Electronic_Energy_ev	-14552.52828
PM7_Dipole_Debye	1.65112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	254.27
PM7_COSMO_Volue_cubic_ang	275.36
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.221
PM7_Electronigativity_ev	4.221
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.0804344932274637
OPENEYE_Name	(1~{R})-1-isopropyl-4-phenyl-3,6-dihydro-2~{H}-pyridine
SMILES	c1ccc(cc1)C2=CCN(CC2)C(C)C
Canonical_SMILES	CC(N1CCC(=CC1)c1ccccc1)C
InChI	1/C14H19N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3
InChI_3D	1S/C14H19N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,7,10,9,11,14,6,8,15/E:(1,2)(4,5)(6,7)/rA:34cCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;;s12s13;s9s11s14;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-1,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1,3.7604,0;-1,3.7604,0;0,3.7604,0;0,2.0104,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-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;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;0,4.2604,0;
Duplicates	CHEMBL100611_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100611_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100611_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100611_p0.sdf