CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101362_p0 (1440)

Formula C₁₃H₁₇N

MW 187.28

InChIKey YQYRYHNCVCFNHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

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 2.72

logP 2.7335

PSA 3.24

MR 65.265

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.56607

PM7_Total_Energy_ev -2011.83347

PM7_Electronic_Energy_ev -12867.76056

PM7_Dipole_Debye 1.70683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 239.54

PM7_COSMO_Volue_cubic_ang 253.29

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.2755

PM7_Electronigativity_ev 4.2755

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.1135276043473232

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

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

Canonical_SMILES CCN1CCC(=CC1)c1ccccc1

InChI 1/C13H17N/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3

InChI_3D 1S/C13H17N/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,7,10,9,11,6,8,14/E:(4,5)(6,7)/rA:31cCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;s12;s9s11s13;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;/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;0,4.0104,0;0,3.0104,0;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;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL101362_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101362_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101362_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101362_p0.sdf

Formula	C₁₃H₁₇N
MW	187.28
InChIKey	YQYRYHNCVCFNHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
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	2.72
logP	2.7335
PSA	3.24
MR	65.265
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.56607
PM7_Total_Energy_ev	-2011.83347
PM7_Electronic_Energy_ev	-12867.76056
PM7_Dipole_Debye	1.70683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	239.54
PM7_COSMO_Volue_cubic_ang	253.29
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.2755
PM7_Electronigativity_ev	4.2755
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.1135276043473232
OPENEYE_Name	(1~{R})-1-ethyl-4-phenyl-3,6-dihydro-2~{H}-pyridine
SMILES	c1ccc(cc1)C2=CCN(CC2)CC
Canonical_SMILES	CCN1CCC(=CC1)c1ccccc1
InChI	1/C13H17N/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3
InChI_3D	1S/C13H17N/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,7,10,9,11,6,8,14/E:(4,5)(6,7)/rA:31cCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;s12;s9s11s13;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;/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;0,4.0104,0;0,3.0104,0;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;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL101362_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101362_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101362_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101362_p0.sdf