CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107918_p0 (8471)

Formula C₁₄H₁₇Cl₂N

MW 270.2

InChIKey IQJAHBUEFCXGSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

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 3.72

logP 4.1258

PSA 3.24

MR 79.3

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.72493

PM7_Total_Energy_ev -2668.79688

PM7_Electronic_Energy_ev -18106.97563

PM7_Dipole_Debye 5.07813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 283.14

PM7_COSMO_Volue_cubic_ang 329.83

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.481797254073627

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

SMILES c1cc(c(cc1CCC2=CCN(CC2)C)Cl)Cl

Canonical_SMILES CN1CCC(=CC1)CCc1ccc(c(c1)Cl)Cl

InChI 1/C14H17Cl2N/c1-17-8-6-11(7-9-17)2-3-12-4-5-13(15)14(16)10-12/h4-6,10H,2-3,7-9H2,1H3

InChI_3D 1S/C14H17Cl2N/c1-17-8-6-11(7-9-17)2-3-12-4-5-13(15)14(16)10-12/h4-6,10H,2-3,7-9H2,1H3

AuxInfo 1/0/N:12,14,13,1,2,7,10,9,11,3,8,4,5,6,16,17,15/rA:34cCCCCCCCCCCCCCCNClClHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s8;s10;;s4;s8s13;s9s11s12;s5;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.8653,-3.5013,0;.8697,-4.5013,0;-.8698,-3.5039,0;0,-3,0;-.0001,-5.0052,0;-.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;.0043,-6.0051,0;-1.7396,-5.0103,0;1.298,-3.2506,0;1.3034,-4.75,0;-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 CHEMBL107918_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107918_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107918_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107918_p0.sdf

Formula	C₁₄H₁₇Cl₂N
MW	270.2
InChIKey	IQJAHBUEFCXGSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
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	3.72
logP	4.1258
PSA	3.24
MR	79.3
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.72493
PM7_Total_Energy_ev	-2668.79688
PM7_Electronic_Energy_ev	-18106.97563
PM7_Dipole_Debye	5.07813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	283.14
PM7_COSMO_Volue_cubic_ang	329.83
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.481797254073627
OPENEYE_Name	(1~{S})-4-[2-(3,4-dichlorophenyl)ethyl]-1-methyl-3,6-dihydro-2~{H}-pyridine
SMILES	c1cc(c(cc1CCC2=CCN(CC2)C)Cl)Cl
Canonical_SMILES	CN1CCC(=CC1)CCc1ccc(c(c1)Cl)Cl
InChI	1/C14H17Cl2N/c1-17-8-6-11(7-9-17)2-3-12-4-5-13(15)14(16)10-12/h4-6,10H,2-3,7-9H2,1H3
InChI_3D	1S/C14H17Cl2N/c1-17-8-6-11(7-9-17)2-3-12-4-5-13(15)14(16)10-12/h4-6,10H,2-3,7-9H2,1H3
AuxInfo	1/0/N:12,14,13,1,2,7,10,9,11,3,8,4,5,6,16,17,15/rA:34cCCCCCCCCCCCCCCNClClHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s8;s10;;s4;s8s13;s9s11s12;s5;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:.8653,-3.5013,0;.8697,-4.5013,0;-.8698,-3.5039,0;0,-3,0;-.0001,-5.0052,0;-.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;.0043,-6.0051,0;-1.7396,-5.0103,0;1.298,-3.2506,0;1.3034,-4.75,0;-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	CHEMBL107918_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107918_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107918_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107918_p0.sdf