CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101664_p0 (1779)

Formula C₁₁H₁₂ClN

MW 193.68

InChIKey SXOMHACGFSJBIO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.0455

PSA 12.03

MR 60.5667

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.01223

PM7_Total_Energy_ev -1965.6243

PM7_Electronic_Energy_ev -11255.38471

PM7_Dipole_Debye 3.23673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 222.61

PM7_COSMO_Volue_cubic_ang 232.39

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.5914658010665432

OPENEYE_Name 4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine

SMILES c1cc(ccc1C2=CCNCC2)Cl

Canonical_SMILES Clc1ccc(cc1)C1=CCNCC1

InChI 1/C11H12ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2

InChI_3D 1S/C11H12ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2

AuxInfo 1/0/N:1,2,3,4,7,10,9,11,5,8,6,13,12/E:(1,2)(3,4)/rA:25nCCCCCCCCCCCNClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;s9s11;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-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;0,2.5104,0;

Duplicates CHEMBL101664_p0;CHEMBL2011566_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101664_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101664_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101664_p0.sdf

Formula	C₁₁H₁₂ClN
MW	193.68
InChIKey	SXOMHACGFSJBIO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.0455
PSA	12.03
MR	60.5667
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.01223
PM7_Total_Energy_ev	-1965.6243
PM7_Electronic_Energy_ev	-11255.38471
PM7_Dipole_Debye	3.23673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	222.61
PM7_COSMO_Volue_cubic_ang	232.39
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.5914658010665432
OPENEYE_Name	4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine
SMILES	c1cc(ccc1C2=CCNCC2)Cl
Canonical_SMILES	Clc1ccc(cc1)C1=CCNCC1
InChI	1/C11H12ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2
InChI_3D	1S/C11H12ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2
AuxInfo	1/0/N:1,2,3,4,7,10,9,11,5,8,6,13,12/E:(1,2)(3,4)/rA:25nCCCCCCCCCCCNClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;s9s11;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-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;0,2.5104,0;
Duplicates	CHEMBL101664_p0;CHEMBL2011566_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101664_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101664_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101664_p0.sdf