CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107922_p0 (8479)

Formula C₂₄H₄₃Cl₂N₅

MW 472.54

InChIKey PLIJZOIPUXTBOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.2968

PSA 16.2

MR 139.428

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.47484

PM7_Total_Energy_ev -4992.11917

PM7_Electronic_Energy_ev -49649.86268

PM7_Dipole_Debye 3.20064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 501.25

PM7_COSMO_Volue_cubic_ang 646.31

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 2.62840907960199

OPENEYE_Name ~{N}-[2-(3,4-dichlorophenyl)ethyl]-~{N},~{N}'-dimethyl-~{N}'-[2-[methyl-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]amino]ethyl]ethane-1,2-diamine

SMILES c1cc(c(cc1CCN(C)CCN(C)CCN(C)CCN(C)CCN2CCCC2)Cl)Cl

Canonical_SMILES CN(CCN(CCc1ccc(c(c1)Cl)Cl)C)CCN(CCN(CCN1CCCC1)C)C

InChI 1/C24H43Cl2N5/c1-27(12-9-22-7-8-23(25)24(26)21-22)13-14-28(2)15-16-29(3)17-18-30(4)19-20-31-10-5-6-11-31/h7-8,21H,5-6,9-20H2,1-4H3

InChI_3D 1S/C24H43Cl2N5/c1-27(12-9-22-7-8-23(25)24(26)21-22)13-14-28(2)15-16-29(3)17-18-30(4)19-20-31-10-5-6-11-31/h7-8,21H,5-6,9-20H2,1-4H3

AuxInfo 1/0/N:11,13,14,12,7,8,1,2,15,9,10,17,19,21,23,24,22,20,18,16,3,4,5,6,30,31,26,28,29,27,25/E:(5,6)(10,11)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;;;s4;;s15;s16;;;s19;s20;;s23;s9s10s16;s11s17s19;s12s18s20;s13s21s23;s14s22s24;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-8.171,9.5306,0;-8.1769,10.5306,0;-6.4359,9.5359,0;-7.3049,9.0307,0;-7.3078,11.0358,0;-6.4329,10.541,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-8.1656,5.5294,0;1.3615,5.0439,0;-4.6984,3.5347,0;-2.1057,7.0386,0;-7.3034,8.0307,0;.4993,2.5426,0;-7.3018,7.0307,0;.4977,3.5426,0;-6.4335,5.532,0;-.3706,5.0413,0;-5.5667,5.0333,0;-1.2374,5.5399,0;-3.8347,5.036,0;-2.9694,5.5373,0;.5008,1.5426,0;-7.3003,6.0307,0;.4962,4.5426,0;-4.6999,4.5347,0;-2.1042,6.0386,0;-7.3138,12.0358,0;-5.5684,11.0436,0;-8.6032,9.2793,0;-8.611,10.7787,0;-6.0028,9.2859,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-7.9149,5.0967,0;-8.4162,5.962,0;-8.5982,5.2787,0;1.1108,5.4766,0;1.6121,4.6113,0;1.7941,5.2946,0;-4.1984,3.5354,0;-5.1984,3.5339,0;-4.6976,3.0347,0;-1.6057,7.0394,0;-2.6057,7.0379,0;-2.1064,7.5386,0;-6.8034,8.0314,0;-7.8034,8.0299,0;.9993,2.5434,0;-.0007,2.5418,0;-6.8018,7.0314,0;-7.8018,7.0299,0;-.0023,3.5418,0;.9977,3.5434,0;-6.6828,5.0986,0;-6.1842,5.9654,0;-.1212,5.4747,0;-.6199,4.6079,0;-5.3174,5.4667,0;-5.8161,4.5999,0;-1.4867,5.1066,0;-.988,5.9733,0;-3.584,4.6033,0;-4.0853,5.4686,0;-3.2201,5.9699,0;-2.7188,5.1047,0;

Duplicates CHEMBL107922_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107922_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107922_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107922_p0.sdf

Formula	C₂₄H₄₃Cl₂N₅
MW	472.54
InChIKey	PLIJZOIPUXTBOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.2968
PSA	16.2
MR	139.428
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.47484
PM7_Total_Energy_ev	-4992.11917
PM7_Electronic_Energy_ev	-49649.86268
PM7_Dipole_Debye	3.20064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	501.25
PM7_COSMO_Volue_cubic_ang	646.31
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	2.62840907960199
OPENEYE_Name	~{N}-[2-(3,4-dichlorophenyl)ethyl]-~{N},~{N}'-dimethyl-~{N}'-[2-[methyl-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]amino]ethyl]ethane-1,2-diamine
SMILES	c1cc(c(cc1CCN(C)CCN(C)CCN(C)CCN(C)CCN2CCCC2)Cl)Cl
Canonical_SMILES	CN(CCN(CCc1ccc(c(c1)Cl)Cl)C)CCN(CCN(CCN1CCCC1)C)C
InChI	1/C24H43Cl2N5/c1-27(12-9-22-7-8-23(25)24(26)21-22)13-14-28(2)15-16-29(3)17-18-30(4)19-20-31-10-5-6-11-31/h7-8,21H,5-6,9-20H2,1-4H3
InChI_3D	1S/C24H43Cl2N5/c1-27(12-9-22-7-8-23(25)24(26)21-22)13-14-28(2)15-16-29(3)17-18-30(4)19-20-31-10-5-6-11-31/h7-8,21H,5-6,9-20H2,1-4H3
AuxInfo	1/0/N:11,13,14,12,7,8,1,2,15,9,10,17,19,21,23,24,22,20,18,16,3,4,5,6,30,31,26,28,29,27,25/E:(5,6)(10,11)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;;;s4;;s15;s16;;;s19;s20;;s23;s9s10s16;s11s17s19;s12s18s20;s13s21s23;s14s22s24;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-8.171,9.5306,0;-8.1769,10.5306,0;-6.4359,9.5359,0;-7.3049,9.0307,0;-7.3078,11.0358,0;-6.4329,10.541,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-8.1656,5.5294,0;1.3615,5.0439,0;-4.6984,3.5347,0;-2.1057,7.0386,0;-7.3034,8.0307,0;.4993,2.5426,0;-7.3018,7.0307,0;.4977,3.5426,0;-6.4335,5.532,0;-.3706,5.0413,0;-5.5667,5.0333,0;-1.2374,5.5399,0;-3.8347,5.036,0;-2.9694,5.5373,0;.5008,1.5426,0;-7.3003,6.0307,0;.4962,4.5426,0;-4.6999,4.5347,0;-2.1042,6.0386,0;-7.3138,12.0358,0;-5.5684,11.0436,0;-8.6032,9.2793,0;-8.611,10.7787,0;-6.0028,9.2859,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-7.9149,5.0967,0;-8.4162,5.962,0;-8.5982,5.2787,0;1.1108,5.4766,0;1.6121,4.6113,0;1.7941,5.2946,0;-4.1984,3.5354,0;-5.1984,3.5339,0;-4.6976,3.0347,0;-1.6057,7.0394,0;-2.6057,7.0379,0;-2.1064,7.5386,0;-6.8034,8.0314,0;-7.8034,8.0299,0;.9993,2.5434,0;-.0007,2.5418,0;-6.8018,7.0314,0;-7.8018,7.0299,0;-.0023,3.5418,0;.9977,3.5434,0;-6.6828,5.0986,0;-6.1842,5.9654,0;-.1212,5.4747,0;-.6199,4.6079,0;-5.3174,5.4667,0;-5.8161,4.5999,0;-1.4867,5.1066,0;-.988,5.9733,0;-3.584,4.6033,0;-4.0853,5.4686,0;-3.2201,5.9699,0;-2.7188,5.1047,0;
Duplicates	CHEMBL107922_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107922_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107922_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107922_p0.sdf