CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107278_p0 (7759)

Formula C₁₄H₁₈ClN

MW 235.76

InChIKey ZDKXXSVUVFEDNA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

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 3.11

logP 3.4724

PSA 3.24

MR 74.29

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.71737

PM7_Total_Energy_ev -2415.35381

PM7_Electronic_Energy_ev -16401.35348

PM7_Dipole_Debye 3.59997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.013

PM7_COSMO_Area_square_ang 266.46

PM7_COSMO_Volue_cubic_ang 307.08

PM7_Electron_Affinity_ev 0.013

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.3065

PM7_Electronigativity_ev 4.3065

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.159769680913008

OPENEYE_Name (1~{S})-4-[2-(3-chlorophenyl)ethyl]-1-methyl-3,6-dihydro-2~{H}-pyridine

SMILES c1cc(cc(c1)Cl)CCC2=CCN(CC2)C

Canonical_SMILES CN1CCC(=CC1)CCc1cccc(c1)Cl

InChI 1/C14H18ClN/c1-16-9-7-12(8-10-16)5-6-13-3-2-4-14(15)11-13/h2-4,7,11H,5-6,8-10H2,1H3

InChI_3D 1S/C14H18ClN/c1-16-9-7-12(8-10-16)5-6-13-3-2-4-14(15)11-13/h2-4,7,11H,5-6,8-10H2,1H3

AuxInfo 1/0/N:12,1,2,3,14,13,7,10,9,11,4,8,5,6,16,15/rA:34cCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s8;s10;;s5;s8s13;s9s11s12;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.8697,-4.5013,0;.8653,-3.5013,0;-.0001,-5.0052,0;-.8698,-3.5039,0;0,-3,0;-.8743,-4.509,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,-2,0;0,-1,0;0,2.0104,0;-1.7396,-5.0103,0;1.3034,-4.75,0;1.298,-3.2506,0;.0021,-5.5052,0;-1.3024,-3.2532,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.5,-2,0;.5,-2,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL107278_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107278_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107278_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107278_p0.sdf

Formula	C₁₄H₁₈ClN
MW	235.76
InChIKey	ZDKXXSVUVFEDNA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
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	3.11
logP	3.4724
PSA	3.24
MR	74.29
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.71737
PM7_Total_Energy_ev	-2415.35381
PM7_Electronic_Energy_ev	-16401.35348
PM7_Dipole_Debye	3.59997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.013
PM7_COSMO_Area_square_ang	266.46
PM7_COSMO_Volue_cubic_ang	307.08
PM7_Electron_Affinity_ev	0.013
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.3065
PM7_Electronigativity_ev	4.3065
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.159769680913008
OPENEYE_Name	(1~{S})-4-[2-(3-chlorophenyl)ethyl]-1-methyl-3,6-dihydro-2~{H}-pyridine
SMILES	c1cc(cc(c1)Cl)CCC2=CCN(CC2)C
Canonical_SMILES	CN1CCC(=CC1)CCc1cccc(c1)Cl
InChI	1/C14H18ClN/c1-16-9-7-12(8-10-16)5-6-13-3-2-4-14(15)11-13/h2-4,7,11H,5-6,8-10H2,1H3
InChI_3D	1S/C14H18ClN/c1-16-9-7-12(8-10-16)5-6-13-3-2-4-14(15)11-13/h2-4,7,11H,5-6,8-10H2,1H3
AuxInfo	1/0/N:12,1,2,3,14,13,7,10,9,11,4,8,5,6,16,15/rA:34cCCCCCCCCCCCCCCNClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;s8;s10;;s5;s8s13;s9s11s12;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.8697,-4.5013,0;.8653,-3.5013,0;-.0001,-5.0052,0;-.8698,-3.5039,0;0,-3,0;-.8743,-4.509,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,-2,0;0,-1,0;0,2.0104,0;-1.7396,-5.0103,0;1.3034,-4.75,0;1.298,-3.2506,0;.0021,-5.5052,0;-1.3024,-3.2532,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.5,-2,0;.5,-2,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL107278_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107278_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107278_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107278_p0.sdf