CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111070_p7 (12007)

Formula C₂₂H₂₉Cl₂N₅

MW 434.41

InChIKey OYVHRNFNKKWIBV-QFVJRMRRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.1238

PSA 77.06

MR 126.608

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 389.4812

PM7_Total_Energy_ev -4543.12555

PM7_Electronic_Energy_ev -40335.29804

PM7_Dipole_Debye 20.07905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.453

PM7_LUMO_Energy_ev -5.953

PM7_COSMO_Area_square_ang 443.75

PM7_COSMO_Volue_cubic_ang 520.28

PM7_Electron_Affinity_ev 5.953

PM7_Ionization_Energy_ev 13.453

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -9.703

PM7_Electronigativity_ev 9.703

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 12.553094533333333

OPENEYE_Name 2-aminoethyl-[[4-[(5,6-dichloro-2-piperidin-1-ium-4-yl-benzimidazol-1-yl)methyl]phenyl]methyl]ammonium

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

Canonical_SMILES NCC[NH2+]Cc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CC[NH2+]CC1

InChI 1/C22H27Cl2N5/c23-18-11-20-21(12-19(18)24)29(22(28-20)17-5-8-26-9-6-17)14-16-3-1-15(2-4-16)13-27-10-7-25/h1-4,11-12,17,26-27H,5-10,13-14,25H2/p+2/fC22H29Cl2N5/h26-27H/q+2

InChI_3D 1S/C22H27Cl2N5/c23-18-11-20-21(12-19(18)24)29(22(28-20)17-5-8-26-9-6-17)14-16-3-1-15(2-4-16)13-27-10-7-25/h1-4,11-12,17,26-27H,5-10,13-14,25H2/p+2

AuxInfo 1/1/N:3,4,1,2,14,15,21,16,17,22,5,6,20,19,8,7,18,11,12,9,10,13,28,29,26,25,27,23,24/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNN+NN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6s9;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8;;s21;s9d13;s10s13s19;s16s17;s21;s20s22;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s26;s27;s25;s27;/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;3.9332,5.1309,0;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;4.2423,6.0819,0;5.1694,8.9351,0;4.8604,7.984,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;5.4785,9.8861,0;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;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;4.6939,9.0896,0;5.6449,8.7805,0;5.3359,7.8295,0;4.3848,8.1385,0;7.0772,-.7869,0;5.9675,9.99,0;5.1439,10.2577,0;4.0758,7.1875,0;6.6635,-1.2809,0;5.0268,6.8784,0;

Duplicates CHEMBL111070_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111070_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111070_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111070_p7.sdf

Formula	C₂₂H₂₉Cl₂N₅
MW	434.41
InChIKey	OYVHRNFNKKWIBV-QFVJRMRRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.1238
PSA	77.06
MR	126.608
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	389.4812
PM7_Total_Energy_ev	-4543.12555
PM7_Electronic_Energy_ev	-40335.29804
PM7_Dipole_Debye	20.07905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.453
PM7_LUMO_Energy_ev	-5.953
PM7_COSMO_Area_square_ang	443.75
PM7_COSMO_Volue_cubic_ang	520.28
PM7_Electron_Affinity_ev	5.953
PM7_Ionization_Energy_ev	13.453
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-9.703
PM7_Electronigativity_ev	9.703
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	12.553094533333333
OPENEYE_Name	2-aminoethyl-[[4-[(5,6-dichloro-2-piperidin-1-ium-4-yl-benzimidazol-1-yl)methyl]phenyl]methyl]ammonium
SMILES	c1cc(ccc1Cn2c3cc(c(cc3nc2C4CC[NH2+]CC4)Cl)Cl)C[NH2+]CCN
Canonical_SMILES	NCC[NH2+]Cc1ccc(cc1)Cn1c(nc2c1cc(Cl)c(c2)Cl)C1CC[NH2+]CC1
InChI	1/C22H27Cl2N5/c23-18-11-20-21(12-19(18)24)29(22(28-20)17-5-8-26-9-6-17)14-16-3-1-15(2-4-16)13-27-10-7-25/h1-4,11-12,17,26-27H,5-10,13-14,25H2/p+2/fC22H29Cl2N5/h26-27H/q+2
InChI_3D	1S/C22H27Cl2N5/c23-18-11-20-21(12-19(18)24)29(22(28-20)17-5-8-26-9-6-17)14-16-3-1-15(2-4-16)13-27-10-7-25/h1-4,11-12,17,26-27H,5-10,13-14,25H2/p+2
AuxInfo	1/1/N:3,4,1,2,14,15,21,16,17,22,5,6,20,19,8,7,18,11,12,9,10,13,28,29,26,25,27,23,24/E:(1,2)(3,4)(5,6)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNN+NN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;d6s9;s5;s6d11;;;;s14;s15;s13s14s15;s7;s8;;s21;s9d13;s10s13s19;s16s17;s21;s20s22;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s26;s27;s25;s27;/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;3.9332,5.1309,0;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;4.2423,6.0819,0;5.1694,8.9351,0;4.8604,7.984,0;2.6938,-.3126,0;2.6938,1.3168,0;6.5772,-.7884,0;5.4785,9.8861,0;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;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;4.6939,9.0896,0;5.6449,8.7805,0;5.3359,7.8295,0;4.3848,8.1385,0;7.0772,-.7869,0;5.9675,9.99,0;5.1439,10.2577,0;4.0758,7.1875,0;6.6635,-1.2809,0;5.0268,6.8784,0;
Duplicates	CHEMBL111070_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111070_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111070_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111070_p7.sdf