CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107918_p7 (8472)

Formula C₁₄H₁₈Cl₂N

MW 271.21

InChIKey IQJAHBUEFCXGSZ-BFRUFPMGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

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 3.72

logP 4.34

PSA 4.44

MR 80.2627

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.22839

PM7_Total_Energy_ev -2676.04377

PM7_Electronic_Energy_ev -18659.54586

PM7_Dipole_Debye 15.89071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.089

PM7_LUMO_Energy_ev -3.96

PM7_COSMO_Area_square_ang 283.02

PM7_COSMO_Volue_cubic_ang 335.3

PM7_Electron_Affinity_ev 3.96

PM7_Ionization_Energy_ev 12.089

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -8.0245

PM7_Electronigativity_ev 8.0245

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 7.921343369418133

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

SMILES c1cc(c(cc1CCC2=CC[NH+](CC2)C)Cl)Cl

Canonical_SMILES C[N@H+]1CCC(=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/p+1/fC14H18Cl2N/h17H/q+1

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/p+1

AuxInfo 1/1/N:12,14,13,1,2,7,10,9,11,3,8,4,5,6,16,17,15/F:m/rA:35cCCCCCCCCCCCCCCN+ClClHHHHHHHHHHHHHHHHHH/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;s15;/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;-1.1275,3.3488,0;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;-.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 CHEMBL107918_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107918_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107918_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107918_p7.sdf

Formula	C₁₄H₁₈Cl₂N
MW	271.21
InChIKey	IQJAHBUEFCXGSZ-BFRUFPMGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
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	3.72
logP	4.34
PSA	4.44
MR	80.2627
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.22839
PM7_Total_Energy_ev	-2676.04377
PM7_Electronic_Energy_ev	-18659.54586
PM7_Dipole_Debye	15.89071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.089
PM7_LUMO_Energy_ev	-3.96
PM7_COSMO_Area_square_ang	283.02
PM7_COSMO_Volue_cubic_ang	335.3
PM7_Electron_Affinity_ev	3.96
PM7_Ionization_Energy_ev	12.089
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-8.0245
PM7_Electronigativity_ev	8.0245
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	7.921343369418133
OPENEYE_Name	(1~{S})-4-[2-(3,4-dichlorophenyl)ethyl]-1-methyl-1,2,3,6-tetrahydropyridin-1-ium
SMILES	c1cc(c(cc1CCC2=CC[NH+](CC2)C)Cl)Cl
Canonical_SMILES	C[N@H+]1CCC(=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/p+1/fC14H18Cl2N/h17H/q+1
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/p+1
AuxInfo	1/1/N:12,14,13,1,2,7,10,9,11,3,8,4,5,6,16,17,15/F:m/rA:35cCCCCCCCCCCCCCCN+ClClHHHHHHHHHHHHHHHHHH/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;s15;/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;-1.1275,3.3488,0;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;-.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	CHEMBL107918_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107918_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107918_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107918_p7.sdf