CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101664_p7 (1780)

Formula C₁₁H₁₃ClN

MW 194.68

InChIKey SXOMHACGFSJBIO-TWKISKBINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.2597

PSA 16.61

MR 61.5294

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.25803

PM7_Total_Energy_ev -1972.64835

PM7_Electronic_Energy_ev -11538.73819

PM7_Dipole_Debye 18.99016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.266

PM7_LUMO_Energy_ev -3.989

PM7_COSMO_Area_square_ang 225.12

PM7_COSMO_Volue_cubic_ang 236.16

PM7_Electron_Affinity_ev 3.989

PM7_Ionization_Energy_ev 12.266

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -8.1275

PM7_Electronigativity_ev 8.1275

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 7.980700283919295

OPENEYE_Name 4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-ium

SMILES c1cc(ccc1C2=CC[NH2+]CC2)Cl

Canonical_SMILES Clc1ccc(cc1)C1=CC[NH2+]CC1

InChI 1/C11H12ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2/p+1/fC11H13ClN/h13H/q+1

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

AuxInfo 1/1/N:1,2,3,4,7,10,9,11,5,8,6,13,12/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCCN+ClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;s9s11;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;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;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates CHEMBL101664_p7;CHEMBL2011566_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101664_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101664_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101664_p7.sdf

Formula	C₁₁H₁₃ClN
MW	194.68
InChIKey	SXOMHACGFSJBIO-TWKISKBINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.2597
PSA	16.61
MR	61.5294
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.25803
PM7_Total_Energy_ev	-1972.64835
PM7_Electronic_Energy_ev	-11538.73819
PM7_Dipole_Debye	18.99016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.266
PM7_LUMO_Energy_ev	-3.989
PM7_COSMO_Area_square_ang	225.12
PM7_COSMO_Volue_cubic_ang	236.16
PM7_Electron_Affinity_ev	3.989
PM7_Ionization_Energy_ev	12.266
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-8.1275
PM7_Electronigativity_ev	8.1275
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	7.980700283919295
OPENEYE_Name	4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-ium
SMILES	c1cc(ccc1C2=CC[NH2+]CC2)Cl
Canonical_SMILES	Clc1ccc(cc1)C1=CC[NH2+]CC1
InChI	1/C11H12ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2/p+1/fC11H13ClN/h13H/q+1
InChI_3D	1S/C11H12ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2/p+1
AuxInfo	1/1/N:1,2,3,4,7,10,9,11,5,8,6,13,12/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCCN+ClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;s9s11;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;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;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	CHEMBL101664_p7;CHEMBL2011566_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101664_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101664_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101664_p7.sdf