CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107922_p7 (8480)

Formula C₂₄H₄₄Cl₂N₅

MW 473.55

InChIKey PLIJZOIPUXTBOX-BMDOJREDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 1.8797

PSA 17.4

MR 140.686

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.63474

PM7_Total_Energy_ev -4999.41414

PM7_Electronic_Energy_ev -52505.58588

PM7_Dipole_Debye 19.75089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.08

PM7_LUMO_Energy_ev -3.848

PM7_COSMO_Area_square_ang 467.79

PM7_COSMO_Volue_cubic_ang 631.67

PM7_Electron_Affinity_ev 3.848

PM7_Ionization_Energy_ev 11.08

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -7.464

PM7_Electronigativity_ev 7.464

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 7.703442477876107

OPENEYE_Name (~{S})-2-[2-[2-(3,4-dichlorophenyl)ethyl-methyl-amino]ethyl-methyl-amino]ethyl-methyl-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]ammonium

SMILES c1cc(c(cc1CCN(C)CCN(C)CC[NH+](C)CCN(C)CCN2CCCC2)Cl)Cl

Canonical_SMILES CN(CC[N@@H+](CCN(CCN1CCCC1)C)C)CCN(CCc1ccc(c(c1)Cl)Cl)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/p+1/fC24H44Cl2N5/h29H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-7.3125,13.0307,0;-8.1771,13.5332,0;-8.18,11.528,0;-7.3095,12.0307,0;-9.0476,13.0305,0;-9.0534,12.0254,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.8438,11.036,0;1.3615,5.0439,0;-5.5698,7.0333,0;-2.6028,5.1718,0;-6.4427,11.532,0;.4993,2.5426,0;-5.5759,11.0333,0;.4977,3.5426,0;-4.7076,9.5346,0;-.3706,5.0413,0;-4.706,8.5346,0;-1.2374,5.5399,0;-3.8377,7.036,0;-2.9709,6.5373,0;.5008,1.5426,0;-4.7091,10.5346,0;.4962,4.5426,0;-4.7045,7.5347,0;-2.1042,6.0386,0;-9.9122,13.533,0;-9.9194,11.5253,0;-6.8795,13.2807,0;-8.1764,14.0332,0;-8.1784,11.028,0;.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;-3.5932,10.6033,0;-4.0945,11.4686,0;-3.4112,11.2866,0;1.1108,5.4766,0;1.6121,4.6113,0;1.7941,5.2946,0;-5.3191,6.6007,0;-5.8204,7.466,0;-6.0024,6.7827,0;-3.0362,5.4212,0;-2.1694,4.9225,0;-2.8522,4.7384,0;-6.692,11.0986,0;-6.1933,11.9654,0;.9993,2.5434,0;-.0007,2.5418,0;-5.8252,10.5999,0;-5.3266,11.4667,0;-.0023,3.5418,0;.9977,3.5434,0;-4.2076,9.5354,0;-5.2076,9.5339,0;-.1212,5.4747,0;-.6199,4.6079,0;-5.206,8.5339,0;-4.206,8.5354,0;-.988,5.9733,0;-1.4867,5.1066,0;-3.5884,7.4694,0;-4.0871,6.6026,0;-3.2203,6.1039,0;-2.7216,6.9707,0;-1.8548,6.472,0;

Duplicates CHEMBL107922_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107922_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107922_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107922_p7.sdf

Formula	C₂₄H₄₄Cl₂N₅
MW	473.55
InChIKey	PLIJZOIPUXTBOX-BMDOJREDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	1.8797
PSA	17.4
MR	140.686
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.63474
PM7_Total_Energy_ev	-4999.41414
PM7_Electronic_Energy_ev	-52505.58588
PM7_Dipole_Debye	19.75089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.08
PM7_LUMO_Energy_ev	-3.848
PM7_COSMO_Area_square_ang	467.79
PM7_COSMO_Volue_cubic_ang	631.67
PM7_Electron_Affinity_ev	3.848
PM7_Ionization_Energy_ev	11.08
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-7.464
PM7_Electronigativity_ev	7.464
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	7.703442477876107
OPENEYE_Name	(~{S})-2-[2-[2-(3,4-dichlorophenyl)ethyl-methyl-amino]ethyl-methyl-amino]ethyl-methyl-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]ammonium
SMILES	c1cc(c(cc1CCN(C)CCN(C)CC[NH+](C)CCN(C)CCN2CCCC2)Cl)Cl
Canonical_SMILES	CN(CC[N@@H+](CCN(CCN1CCCC1)C)C)CCN(CCc1ccc(c(c1)Cl)Cl)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/p+1/fC24H44Cl2N5/h29H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-7.3125,13.0307,0;-8.1771,13.5332,0;-8.18,11.528,0;-7.3095,12.0307,0;-9.0476,13.0305,0;-9.0534,12.0254,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.8438,11.036,0;1.3615,5.0439,0;-5.5698,7.0333,0;-2.6028,5.1718,0;-6.4427,11.532,0;.4993,2.5426,0;-5.5759,11.0333,0;.4977,3.5426,0;-4.7076,9.5346,0;-.3706,5.0413,0;-4.706,8.5346,0;-1.2374,5.5399,0;-3.8377,7.036,0;-2.9709,6.5373,0;.5008,1.5426,0;-4.7091,10.5346,0;.4962,4.5426,0;-4.7045,7.5347,0;-2.1042,6.0386,0;-9.9122,13.533,0;-9.9194,11.5253,0;-6.8795,13.2807,0;-8.1764,14.0332,0;-8.1784,11.028,0;.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;-3.5932,10.6033,0;-4.0945,11.4686,0;-3.4112,11.2866,0;1.1108,5.4766,0;1.6121,4.6113,0;1.7941,5.2946,0;-5.3191,6.6007,0;-5.8204,7.466,0;-6.0024,6.7827,0;-3.0362,5.4212,0;-2.1694,4.9225,0;-2.8522,4.7384,0;-6.692,11.0986,0;-6.1933,11.9654,0;.9993,2.5434,0;-.0007,2.5418,0;-5.8252,10.5999,0;-5.3266,11.4667,0;-.0023,3.5418,0;.9977,3.5434,0;-4.2076,9.5354,0;-5.2076,9.5339,0;-.1212,5.4747,0;-.6199,4.6079,0;-5.206,8.5339,0;-4.206,8.5354,0;-.988,5.9733,0;-1.4867,5.1066,0;-3.5884,7.4694,0;-4.0871,6.6026,0;-3.2203,6.1039,0;-2.7216,6.9707,0;-1.8548,6.472,0;
Duplicates	CHEMBL107922_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107922_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107922_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107922_p7.sdf