CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111788_p7_t0 (12881)

Formula C₂₅H₃₀Cl₂N₆

MW 485.46

InChIKey CANIQNSGHHQOOR-DVRUULQGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.4306

PSA 79.72

MR 140.534

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 411.3162

PM7_Total_Energy_ev -5111.33903

PM7_Electronic_Energy_ev -46603.85953

PM7_Dipole_Debye 20.9075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.362

PM7_LUMO_Energy_ev -5.714

PM7_COSMO_Area_square_ang 489.83

PM7_COSMO_Volue_cubic_ang 574.67

PM7_Electron_Affinity_ev 5.714

PM7_Ionization_Energy_ev 13.362

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -9.538

PM7_Electronigativity_ev 9.538

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 11.895063284518828

OPENEYE_Name [4-[(5,6-dichloro-2-piperidin-1-ium-4-yl-benzimidazol-1-yl)methyl]phenyl]methyl-[2-(1~{H}-imidazol-4-yl)ethyl]ammonium

SMILES c1cc(ccc1Cn2c3cc(c(cc3nc2C4CC[NH2+]CC4)Cl)Cl)C[NH2+]CCc5c[nH]cn5

Canonical_SMILES Clc1cc2nc(n(c2cc1Cl)Cc1ccc(cc1)C[NH2+]CCc1c[nH]cn1)C1CC[NH2+]CC1

InChI 1/C25H28Cl2N6/c26-21-11-23-24(12-22(21)27)33(25(32-23)19-5-8-28-9-6-19)15-18-3-1-17(2-4-18)13-29-10-7-20-14-30-16-31-20/h1-4,11-12,14,16,19,28-29H,5-10,13,15H2,(H,30,31)/p+2/fC25H30Cl2N6/h28-30H/q+2

InChI_3D 1S/C25H28Cl2N6/c26-21-11-23-24(12-22(21)27)33(25(32-23)19-5-8-28-9-6-19)15-18-3-1-17(2-4-18)13-29-10-7-20-14-30-16-31-20/h1-4,11-12,14,16,19,28-29H,5-10,13,15H2,(H,30,31)/p+2

AuxInfo 1/1/N:3,4,1,2,17,18,24,19,20,25,5,6,23,7,22,8,10,9,21,15,13,14,11,12,16,32,33,30,31,28,26,27,29/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;s3d4;d5;d6s11;s5;s6d13;d7;;;;s17;s18;s16s17s18;s9;s10;s15;s24;d8s15;s11d16;s7s8;s12s16s22;s19s20;s23s25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;s31;s30;s31;/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;4.8918,10.6959,0;6.4314,11.1984,0;3.3119,3.2189,0;3.9332,5.1309,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;5.4785,9.8861,0;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;4.2423,6.0819,0;5.1694,8.9351,0;4.8604,7.984,0;6.4304,10.1968,0;2.6938,-.3126,0;5.4759,11.5079,0;2.6938,1.3168,0;6.5772,-.7884,0;4.5513,7.033,0;-.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;4.3918,10.6951,0;6.836,11.4923,0;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;3.7667,6.2364,0;4.7178,5.9274,0;5.6449,8.7805,0;4.6939,9.0896,0;5.3359,7.8295,0;4.3848,8.1385,0;5.32,11.983,0;7.0772,-.7869,0;4.0758,7.1875,0;6.6635,-1.2809,0;5.0268,6.8784,0;

Duplicates CHEMBL111788_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111788_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111788_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111788_p7_t0.sdf

Formula	C₂₅H₃₀Cl₂N₆
MW	485.46
InChIKey	CANIQNSGHHQOOR-DVRUULQGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.4306
PSA	79.72
MR	140.534
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	411.3162
PM7_Total_Energy_ev	-5111.33903
PM7_Electronic_Energy_ev	-46603.85953
PM7_Dipole_Debye	20.9075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.362
PM7_LUMO_Energy_ev	-5.714
PM7_COSMO_Area_square_ang	489.83
PM7_COSMO_Volue_cubic_ang	574.67
PM7_Electron_Affinity_ev	5.714
PM7_Ionization_Energy_ev	13.362
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-9.538
PM7_Electronigativity_ev	9.538
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	11.895063284518828
OPENEYE_Name	[4-[(5,6-dichloro-2-piperidin-1-ium-4-yl-benzimidazol-1-yl)methyl]phenyl]methyl-[2-(1~{H}-imidazol-4-yl)ethyl]ammonium
SMILES	c1cc(ccc1Cn2c3cc(c(cc3nc2C4CC[NH2+]CC4)Cl)Cl)C[NH2+]CCc5c[nH]cn5
Canonical_SMILES	Clc1cc2nc(n(c2cc1Cl)Cc1ccc(cc1)C[NH2+]CCc1c[nH]cn1)C1CC[NH2+]CC1
InChI	1/C25H28Cl2N6/c26-21-11-23-24(12-22(21)27)33(25(32-23)19-5-8-28-9-6-19)15-18-3-1-17(2-4-18)13-29-10-7-20-14-30-16-31-20/h1-4,11-12,14,16,19,28-29H,5-10,13,15H2,(H,30,31)/p+2/fC25H30Cl2N6/h28-30H/q+2
InChI_3D	1S/C25H28Cl2N6/c26-21-11-23-24(12-22(21)27)33(25(32-23)19-5-8-28-9-6-19)15-18-3-1-17(2-4-18)13-29-10-7-20-14-30-16-31-20/h1-4,11-12,14,16,19,28-29H,5-10,13,15H2,(H,30,31)/p+2
AuxInfo	1/1/N:3,4,1,2,17,18,24,19,20,25,5,6,23,7,22,8,10,9,21,15,13,14,11,12,16,32,33,30,31,28,26,27,29/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;s3d4;d5;d6s11;s5;s6d13;d7;;;;s17;s18;s16s17s18;s9;s10;s15;s24;d8s15;s11d16;s7s8;s12s16s22;s19s20;s23s25;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;s31;s30;s31;/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;4.8918,10.6959,0;6.4314,11.1984,0;3.3119,3.2189,0;3.9332,5.1309,0;1.736,-.0013,0;1.736,1.0058,0;;0,1.0058,0;5.4785,9.8861,0;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;4.2423,6.0819,0;5.1694,8.9351,0;4.8604,7.984,0;6.4304,10.1968,0;2.6938,-.3126,0;5.4759,11.5079,0;2.6938,1.3168,0;6.5772,-.7884,0;4.5513,7.033,0;-.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;4.3918,10.6951,0;6.836,11.4923,0;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;3.7667,6.2364,0;4.7178,5.9274,0;5.6449,8.7805,0;4.6939,9.0896,0;5.3359,7.8295,0;4.3848,8.1385,0;5.32,11.983,0;7.0772,-.7869,0;4.0758,7.1875,0;6.6635,-1.2809,0;5.0268,6.8784,0;
Duplicates	CHEMBL111788_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111788_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111788_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111788_p7_t0.sdf