CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107278_p7 (7760)

Formula C₁₄H₁₉ClN

MW 236.76

InChIKey ZDKXXSVUVFEDNA-KTRNKXQTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.6866

PSA 4.44

MR 75.2527

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.5291

PM7_Total_Energy_ev -2422.67085

PM7_Electronic_Energy_ev -16953.21903

PM7_Dipole_Debye 12.45177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.193

PM7_LUMO_Energy_ev -3.903

PM7_COSMO_Area_square_ang 266.06

PM7_COSMO_Volue_cubic_ang 312.61

PM7_Electron_Affinity_ev 3.903

PM7_Ionization_Energy_ev 12.193

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -8.048

PM7_Electronigativity_ev 8.048

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 7.813064414957781

OPENEYE_Name (1~{S})-4-[2-(3-chlorophenyl)ethyl]-1-methyl-1,2,3,6-tetrahydropyridin-1-ium

SMILES c1cc(cc(c1)Cl)CCC2=CC[NH+](CC2)C

Canonical_SMILES C[N@H+]1CCC(=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/p+1/fC14H19ClN/h16H/q+1

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/p+1

AuxInfo 1/1/N:12,1,2,3,14,13,7,10,9,11,4,8,5,6,16,15/F:m/rA:35cCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHH/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;s15;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-.5,-2,0;.5,-2,0;.5,-1,0;-.5,-1,0;.3221,2.3928,0;

Duplicates CHEMBL107278_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107278_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107278_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107278_p7.sdf

Formula	C₁₄H₁₉ClN
MW	236.76
InChIKey	ZDKXXSVUVFEDNA-KTRNKXQTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.6866
PSA	4.44
MR	75.2527
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.5291
PM7_Total_Energy_ev	-2422.67085
PM7_Electronic_Energy_ev	-16953.21903
PM7_Dipole_Debye	12.45177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.193
PM7_LUMO_Energy_ev	-3.903
PM7_COSMO_Area_square_ang	266.06
PM7_COSMO_Volue_cubic_ang	312.61
PM7_Electron_Affinity_ev	3.903
PM7_Ionization_Energy_ev	12.193
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-8.048
PM7_Electronigativity_ev	8.048
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	7.813064414957781
OPENEYE_Name	(1~{S})-4-[2-(3-chlorophenyl)ethyl]-1-methyl-1,2,3,6-tetrahydropyridin-1-ium
SMILES	c1cc(cc(c1)Cl)CCC2=CC[NH+](CC2)C
Canonical_SMILES	C[N@H+]1CCC(=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/p+1/fC14H19ClN/h16H/q+1
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/p+1
AuxInfo	1/1/N:12,1,2,3,14,13,7,10,9,11,4,8,5,6,16,15/F:m/rA:35cCCCCCCCCCCCCCCN+ClHHHHHHHHHHHHHHHHHHH/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;s15;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-.5,-2,0;.5,-2,0;.5,-1,0;-.5,-1,0;.3221,2.3928,0;
Duplicates	CHEMBL107278_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107278_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107278_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107278_p7.sdf