CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111605_p7 (12655)

Formula C₁₈H₁₉Cl₂N₄

MW 362.28

InChIKey BORHXPPYEHZCOI-TVVYNMQLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.7964

PSA 47.32

MR 103.056

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.16132

PM7_Total_Energy_ev -3738.56079

PM7_Electronic_Energy_ev -30116.60356

PM7_Dipole_Debye 23.30541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.637

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 347.29

PM7_COSMO_Volue_cubic_ang 414.6

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 11.637

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -7.7325

PM7_Electronigativity_ev 7.7325

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 7.656749423741837

OPENEYE_Name 5,6-dichloro-2-piperidin-1-ium-4-yl-1-(4-pyridylmethyl)benzimidazole

SMILES c1cnccc1Cn2c3cc(c(cc3nc2C4CC[NH2+]CC4)Cl)Cl

Canonical_SMILES Clc1cc2nc(n(c2cc1Cl)Cc1ccncc1)C1CC[NH2+]CC1

InChI 1/C18H18Cl2N4/c19-14-9-16-17(10-15(14)20)24(11-12-1-5-21-6-2-12)18(23-16)13-3-7-22-8-4-13/h1-2,5-6,9-10,13,22H,3-4,7-8,11H2/p+1/fC18H19Cl2N4/h22H/q+1

InChI_3D 1S/C18H18Cl2N4/c19-14-9-16-17(10-15(14)20)24(11-12-1-5-21-6-2-12)18(23-16)13-3-7-22-8-4-13/h1-2,5-6,9-10,13,22H,3-4,7-8,11H2/p+1

AuxInfo 1/1/N:1,2,13,14,5,6,15,16,3,4,18,7,17,10,11,8,9,12,23,24,19,22,20,21/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNN+ClClHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;s1d2;d3;d4s8;s3;s4d10;;;;s13;s14;s12s13s14;s7;s5d6;s8d12;s9s12s18;s15s16;s10;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s22;/rC:2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;;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;3.9332,5.1309,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;-.8653,-.5012,0;-.8675,1.5033,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;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 CHEMBL111605_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111605_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111605_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111605_p7.sdf

Formula	C₁₈H₁₉Cl₂N₄
MW	362.28
InChIKey	BORHXPPYEHZCOI-TVVYNMQLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.7964
PSA	47.32
MR	103.056
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.16132
PM7_Total_Energy_ev	-3738.56079
PM7_Electronic_Energy_ev	-30116.60356
PM7_Dipole_Debye	23.30541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.637
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	347.29
PM7_COSMO_Volue_cubic_ang	414.6
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	11.637
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-7.7325
PM7_Electronigativity_ev	7.7325
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	7.656749423741837
OPENEYE_Name	5,6-dichloro-2-piperidin-1-ium-4-yl-1-(4-pyridylmethyl)benzimidazole
SMILES	c1cnccc1Cn2c3cc(c(cc3nc2C4CC[NH2+]CC4)Cl)Cl
Canonical_SMILES	Clc1cc2nc(n(c2cc1Cl)Cc1ccncc1)C1CC[NH2+]CC1
InChI	1/C18H18Cl2N4/c19-14-9-16-17(10-15(14)20)24(11-12-1-5-21-6-2-12)18(23-16)13-3-7-22-8-4-13/h1-2,5-6,9-10,13,22H,3-4,7-8,11H2/p+1/fC18H19Cl2N4/h22H/q+1
InChI_3D	1S/C18H18Cl2N4/c19-14-9-16-17(10-15(14)20)24(11-12-1-5-21-6-2-12)18(23-16)13-3-7-22-8-4-13/h1-2,5-6,9-10,13,22H,3-4,7-8,11H2/p+1
AuxInfo	1/1/N:1,2,13,14,5,6,15,16,3,4,18,7,17,10,11,8,9,12,23,24,19,22,20,21/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNN+ClClHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;s1d2;d3;d4s8;s3;s4d10;;;;s13;s14;s12s13s14;s7;s5d6;s8d12;s9s12s18;s15s16;s10;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s22;/rC:2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;;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;3.9332,5.1309,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;-.8653,-.5012,0;-.8675,1.5033,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;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	CHEMBL111605_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111605_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111605_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111605_p7.sdf