CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107333 (7817)

Formula C₁₄H₁₃ClN

MW 230.72

InChIKey HEAHQAGTRZLTTN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 3.3349

PSA 3.88

MR 70.413

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.79021

PM7_Total_Energy_ev -2340.72571

PM7_Electronic_Energy_ev -14079.46755

PM7_Dipole_Debye 18.66169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.015

PM7_LUMO_Energy_ev -5.403

PM7_COSMO_Area_square_ang 270.36

PM7_COSMO_Volue_cubic_ang 281.38

PM7_Electron_Affinity_ev 5.403

PM7_Ionization_Energy_ev 12.015

PM7_Energy_Gap_ev 6.612

PM7_Global_Hardness_ev 3.306

PM7_Global_Softness_ev 0.3024803387779794

PM7_Chemical_Potential_ev -8.709

PM7_Electronigativity_ev 8.709

PM7_Back_Donation_Energy_ev -0.8265

PM7_Electrophilicity_ev 11.471064882032667

OPENEYE_Name 4-[(~{E})-2-(3-chlorophenyl)vinyl]-1-methyl-pyridin-1-ium

SMILES c1cc(cc(c1)Cl)C=Cc2cc[n+](cc2)C

Canonical_SMILES C[n+]1ccc(cc1)/C=C/c1cccc(c1)Cl

InChI 1/C14H13ClN/c1-16-9-7-12(8-10-16)5-6-13-3-2-4-14(15)11-13/h2-11H,1H3/q+1

InChI_3D 1S/C14H13ClN/c1-16-9-7-12(8-10-16)5-6-13-3-2-4-14(15)11-13/h2-11H,1H3/q+1/b6-5+

AuxInfo 1/0/N:14,1,2,3,13,12,4,5,7,8,6,10,9,11,16,15/E:(7,8)(9,10)/CRV:16+1/rA:29nCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d5;d3s6;s9;s10w12;;s7d8s14;s11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;s14;/rC:1.7357,-4.0013,0;1.7314,-3.0013,0;.8659,-4.5052,0;-.8675,.4975,0;.8675,.4975,0;-.0038,-3.0039,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.5,0;;-.0082,-4.009,0;.866,-1.5,0;0,-1,0;0,3.0104,0;0,2.0104,0;-.8735,-4.5103,0;2.1694,-4.25,0;2.164,-2.7506,0;.8681,-5.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-.4364,-2.7532,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;-.433,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates CHEMBL107333

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107333.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107333.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107333.sdf

Formula	C₁₄H₁₃ClN
MW	230.72
InChIKey	HEAHQAGTRZLTTN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	3.3349
PSA	3.88
MR	70.413
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.79021
PM7_Total_Energy_ev	-2340.72571
PM7_Electronic_Energy_ev	-14079.46755
PM7_Dipole_Debye	18.66169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.015
PM7_LUMO_Energy_ev	-5.403
PM7_COSMO_Area_square_ang	270.36
PM7_COSMO_Volue_cubic_ang	281.38
PM7_Electron_Affinity_ev	5.403
PM7_Ionization_Energy_ev	12.015
PM7_Energy_Gap_ev	6.612
PM7_Global_Hardness_ev	3.306
PM7_Global_Softness_ev	0.3024803387779794
PM7_Chemical_Potential_ev	-8.709
PM7_Electronigativity_ev	8.709
PM7_Back_Donation_Energy_ev	-0.8265
PM7_Electrophilicity_ev	11.471064882032667
OPENEYE_Name	4-[(~{E})-2-(3-chlorophenyl)vinyl]-1-methyl-pyridin-1-ium
SMILES	c1cc(cc(c1)Cl)C=Cc2cc[n+](cc2)C
Canonical_SMILES	C[n+]1ccc(cc1)/C=C/c1cccc(c1)Cl
InChI	1/C14H13ClN/c1-16-9-7-12(8-10-16)5-6-13-3-2-4-14(15)11-13/h2-11H,1H3/q+1
InChI_3D	1S/C14H13ClN/c1-16-9-7-12(8-10-16)5-6-13-3-2-4-14(15)11-13/h2-11H,1H3/q+1/b6-5+
AuxInfo	1/0/N:14,1,2,3,13,12,4,5,7,8,6,10,9,11,16,15/E:(7,8)(9,10)/CRV:16+1/rA:29nCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d5;d3s6;s9;s10w12;;s7d8s14;s11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;s14;/rC:1.7357,-4.0013,0;1.7314,-3.0013,0;.8659,-4.5052,0;-.8675,.4975,0;.8675,.4975,0;-.0038,-3.0039,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.5,0;;-.0082,-4.009,0;.866,-1.5,0;0,-1,0;0,3.0104,0;0,2.0104,0;-.8735,-4.5103,0;2.1694,-4.25,0;2.164,-2.7506,0;.8681,-5.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-.4364,-2.7532,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;-.433,-1.25,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	CHEMBL107333
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107333.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107333.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107333.sdf