CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109265_p7 (9947)

Formula C₁₂H₁₄Cl₂N₃

MW 271.17

InChIKey RLULJFAFKCOCFR-XCQQWSNVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.8797

PSA 45.29

MR 75.8731

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.26893

PM7_Total_Energy_ev -2748.34837

PM7_Electronic_Energy_ev -17848.75634

PM7_Dipole_Debye 26.76531

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.736

PM7_LUMO_Energy_ev -3.948

PM7_COSMO_Area_square_ang 275.39

PM7_COSMO_Volue_cubic_ang 298.27

PM7_Electron_Affinity_ev 3.948

PM7_Ionization_Energy_ev 11.736

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -7.842

PM7_Electronigativity_ev 7.842

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 7.896374422187981

OPENEYE_Name 5,6-dichloro-2-piperidin-1-ium-4-yl-1~{H}-benzimidazole

SMILES c1c2c(cc(c1Cl)Cl)[nH]c(n2)C3CC[NH2+]CC3

Canonical_SMILES Clc1cc2[nH]c(nc2cc1Cl)C1CC[NH2+]CC1

InChI 1/C12H13Cl2N3/c13-8-5-10-11(6-9(8)14)17-12(16-10)7-1-3-15-4-2-7/h5-7,15H,1-4H2,(H,16,17)/p+1/fC12H14Cl2N3/h15-16H/q+1

InChI_3D 1S/C12H13Cl2N3/c13-8-5-10-11(6-9(8)14)17-12(16-10)7-1-3-15-4-2-7/h5-7,15H,1-4H2,(H,16,17)/p+1

AuxInfo 1/1/N:8,9,10,11,1,2,12,5,6,3,4,7,16,17,15,13,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)/F:8,9,10,11,2,1,12,6,5,4,3,7,17,16,15,14,13/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCNNN+ClClHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s8;s9;s7s8s9;s3d7;s4s7;s10s11;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;s15;/rC:.868,-.4979,0;.868,1.5137,0;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;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;-.8653,-.5012,0;-.8675,1.5033,0;.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;2.8483,1.7923,0;7.0772,-.7869,0;6.6635,-1.2809,0;

Duplicates CHEMBL109265_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109265_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109265_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109265_p7.sdf

Formula	C₁₂H₁₄Cl₂N₃
MW	271.17
InChIKey	RLULJFAFKCOCFR-XCQQWSNVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.8797
PSA	45.29
MR	75.8731
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.26893
PM7_Total_Energy_ev	-2748.34837
PM7_Electronic_Energy_ev	-17848.75634
PM7_Dipole_Debye	26.76531
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.736
PM7_LUMO_Energy_ev	-3.948
PM7_COSMO_Area_square_ang	275.39
PM7_COSMO_Volue_cubic_ang	298.27
PM7_Electron_Affinity_ev	3.948
PM7_Ionization_Energy_ev	11.736
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-7.842
PM7_Electronigativity_ev	7.842
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	7.896374422187981
OPENEYE_Name	5,6-dichloro-2-piperidin-1-ium-4-yl-1~{H}-benzimidazole
SMILES	c1c2c(cc(c1Cl)Cl)[nH]c(n2)C3CC[NH2+]CC3
Canonical_SMILES	Clc1cc2[nH]c(nc2cc1Cl)C1CC[NH2+]CC1
InChI	1/C12H13Cl2N3/c13-8-5-10-11(6-9(8)14)17-12(16-10)7-1-3-15-4-2-7/h5-7,15H,1-4H2,(H,16,17)/p+1/fC12H14Cl2N3/h15-16H/q+1
InChI_3D	1S/C12H13Cl2N3/c13-8-5-10-11(6-9(8)14)17-12(16-10)7-1-3-15-4-2-7/h5-7,15H,1-4H2,(H,16,17)/p+1
AuxInfo	1/1/N:8,9,10,11,1,2,12,5,6,3,4,7,16,17,15,13,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)/F:8,9,10,11,2,1,12,6,5,4,3,7,17,16,15,14,13/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCNNN+ClClHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s8;s9;s7s8s9;s3d7;s4s7;s10s11;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;s15;/rC:.868,-.4979,0;.868,1.5137,0;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;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;-.8653,-.5012,0;-.8675,1.5033,0;.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;2.8483,1.7923,0;7.0772,-.7869,0;6.6635,-1.2809,0;
Duplicates	CHEMBL109265_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109265_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109265_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109265_p7.sdf