CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110368_p7 (11207)

Formula C₁₉H₁₉Cl₂FN₃

MW 379.29

InChIKey WAFXPQSOYPOPEQ-RYTWGVTANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 5.5405

PSA 34.43

MR 105.219

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.57161

PM7_Total_Energy_ev -4141.03726

PM7_Electronic_Energy_ev -32373.52779

PM7_Dipole_Debye 23.43535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.612

PM7_LUMO_Energy_ev -3.836

PM7_COSMO_Area_square_ang 359.46

PM7_COSMO_Volue_cubic_ang 428.74

PM7_Electron_Affinity_ev 3.836

PM7_Ionization_Energy_ev 11.612

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -7.724

PM7_Electronigativity_ev 7.724

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 7.672347736625515

OPENEYE_Name 5,6-dichloro-1-[(4-fluorophenyl)methyl]-2-piperidin-1-ium-4-yl-benzimidazole

SMILES c1cc(ccc1Cn2c3cc(c(cc3nc2C4CC[NH2+]CC4)Cl)Cl)F

Canonical_SMILES Fc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CC[NH2+]CC1

InChI 1/C19H18Cl2FN3/c20-15-9-17-18(10-16(15)21)25(11-12-1-3-14(22)4-2-12)19(24-17)13-5-7-23-8-6-13/h1-4,9-10,13,23H,5-8,11H2/p+1/fC19H19Cl2FN3/h23H/q+1

InChI_3D 1S/C19H18Cl2FN3/c20-15-9-17-18(10-16(15)21)25(11-12-1-3-14(22)4-2-12)19(24-17)13-5-7-23-8-6-13/h1-4,9-10,13,23H,5-8,11H2/p+1

AuxInfo 1/1/N:1,2,3,4,14,15,16,17,5,6,19,7,18,10,11,12,8,9,13,24,25,23,22,20,21/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNN+FClClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8d13;s9s13s19;s16s17;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s22;/rC:2.6406,3.9601,0;4.2907,3.4239,0;2.9513,4.9161,0;4.6013,4.3799,0;.868,-.4979,0;.868,1.5137,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;;0,1.0058,0;3.2858,.5022,0;5.9742,.848,0;4.8603,-.4822,0;6.7449,.2027,0;5.631,-1.1275,0;5.0358,.5023,0;3.0028,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;4.2423,6.0819,0;-.8653,-.5012,0;-.8675,1.5033,0;2.1517,3.8555,0;4.6247,3.0519,0;2.6156,5.2867,0;5.0907,4.4824,0;.8677,-.9979,0;.868,2.0137,0;5.7229,1.2803,0;6.3566,1.1702,0;4.6103,-.9152,0;4.3906,-.3108,0;6.9936,.6364,0;7.2155,.034,0;5.8797,-1.5613,0;5.2477,-1.4486,0;4.948,.9945,0;3.4784,2.1133,0;2.5273,2.4224,0;7.0772,-.7869,0;6.6635,-1.2809,0;

Duplicates CHEMBL110368_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110368_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110368_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110368_p7.sdf

Formula	C₁₉H₁₉Cl₂FN₃
MW	379.29
InChIKey	WAFXPQSOYPOPEQ-RYTWGVTANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	5.5405
PSA	34.43
MR	105.219
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.57161
PM7_Total_Energy_ev	-4141.03726
PM7_Electronic_Energy_ev	-32373.52779
PM7_Dipole_Debye	23.43535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.612
PM7_LUMO_Energy_ev	-3.836
PM7_COSMO_Area_square_ang	359.46
PM7_COSMO_Volue_cubic_ang	428.74
PM7_Electron_Affinity_ev	3.836
PM7_Ionization_Energy_ev	11.612
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-7.724
PM7_Electronigativity_ev	7.724
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	7.672347736625515
OPENEYE_Name	5,6-dichloro-1-[(4-fluorophenyl)methyl]-2-piperidin-1-ium-4-yl-benzimidazole
SMILES	c1cc(ccc1Cn2c3cc(c(cc3nc2C4CC[NH2+]CC4)Cl)Cl)F
Canonical_SMILES	Fc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CC[NH2+]CC1
InChI	1/C19H18Cl2FN3/c20-15-9-17-18(10-16(15)21)25(11-12-1-3-14(22)4-2-12)19(24-17)13-5-7-23-8-6-13/h1-4,9-10,13,23H,5-8,11H2/p+1/fC19H19Cl2FN3/h23H/q+1
InChI_3D	1S/C19H18Cl2FN3/c20-15-9-17-18(10-16(15)21)25(11-12-1-3-14(22)4-2-12)19(24-17)13-5-7-23-8-6-13/h1-4,9-10,13,23H,5-8,11H2/p+1
AuxInfo	1/1/N:1,2,3,4,14,15,16,17,5,6,19,7,18,10,11,12,8,9,13,24,25,23,22,20,21/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNN+FClClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8d13;s9s13s19;s16s17;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s22;s22;/rC:2.6406,3.9601,0;4.2907,3.4239,0;2.9513,4.9161,0;4.6013,4.3799,0;.868,-.4979,0;.868,1.5137,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;;0,1.0058,0;3.2858,.5022,0;5.9742,.848,0;4.8603,-.4822,0;6.7449,.2027,0;5.631,-1.1275,0;5.0358,.5023,0;3.0028,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;4.2423,6.0819,0;-.8653,-.5012,0;-.8675,1.5033,0;2.1517,3.8555,0;4.6247,3.0519,0;2.6156,5.2867,0;5.0907,4.4824,0;.8677,-.9979,0;.868,2.0137,0;5.7229,1.2803,0;6.3566,1.1702,0;4.6103,-.9152,0;4.3906,-.3108,0;6.9936,.6364,0;7.2155,.034,0;5.8797,-1.5613,0;5.2477,-1.4486,0;4.948,.9945,0;3.4784,2.1133,0;2.5273,2.4224,0;7.0772,-.7869,0;6.6635,-1.2809,0;
Duplicates	CHEMBL110368_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110368_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110368_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110368_p7.sdf