CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100177_p0 (192)

Formula C₁₄H₁₇N

MW 199.3

InChIKey KIIHGSRIHHBPCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 3

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 3.04

logP 2.8996

PSA 3.24

MR 69.598

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.12242

PM7_Total_Energy_ev -2133.89356

PM7_Electronic_Energy_ev -13831.20558

PM7_Dipole_Debye 1.66882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 254.04

PM7_COSMO_Volue_cubic_ang 270.47

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 2.1650657834627682

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

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

Canonical_SMILES C=CCN1CCC(=CC1)c1ccccc1

InChI 1/C14H17N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-8H,1,9-12H2

InChI_3D 1S/C14H17N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-8H,1,9-12H2

AuxInfo 1/0/N:9,10,1,2,3,4,5,7,12,14,11,13,6,8,15/E:(4,5)(6,7)/rA:32cCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;;d9;s7;s8;s12;s10;s11s13s14;s1;s2;s3;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;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;;.866,4.5104,0;0,4.0104,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;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;.866,5.0104,0;1.299,4.2604,0;-.433,4.2604,0;-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;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL100177_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p0.sdf

Formula	C₁₄H₁₇N
MW	199.3
InChIKey	KIIHGSRIHHBPCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	3
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	3.04
logP	2.8996
PSA	3.24
MR	69.598
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.12242
PM7_Total_Energy_ev	-2133.89356
PM7_Electronic_Energy_ev	-13831.20558
PM7_Dipole_Debye	1.66882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	254.04
PM7_COSMO_Volue_cubic_ang	270.47
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	2.1650657834627682
OPENEYE_Name	(1~{S})-1-allyl-4-phenyl-3,6-dihydro-2~{H}-pyridine
SMILES	c1ccc(cc1)C2=CCN(CC2)CC=C
Canonical_SMILES	C=CCN1CCC(=CC1)c1ccccc1
InChI	1/C14H17N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-8H,1,9-12H2
InChI_3D	1S/C14H17N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-8H,1,9-12H2
AuxInfo	1/0/N:9,10,1,2,3,4,5,7,12,14,11,13,6,8,15/E:(4,5)(6,7)/rA:32cCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;;d9;s7;s8;s12;s10;s11s13s14;s1;s2;s3;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;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;;.866,4.5104,0;0,4.0104,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;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;.866,5.0104,0;1.299,4.2604,0;-.433,4.2604,0;-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;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL100177_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p0.sdf