CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110099_p7 (10892)

Formula C₂₁H₃₇Cl₂N₄

MW 416.46

InChIKey XABIADSWBZBAMY-FZZHZJQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 1.9479

PSA 14.16

MR 123.369

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.15179

PM7_Total_Energy_ev -4350.37082

PM7_Electronic_Energy_ev -40662.60892

PM7_Dipole_Debye 22.99006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.814

PM7_LUMO_Energy_ev -3.921

PM7_COSMO_Area_square_ang 434.18

PM7_COSMO_Volue_cubic_ang 566.55

PM7_Electron_Affinity_ev 3.921

PM7_Ionization_Energy_ev 10.814

PM7_Energy_Gap_ev 6.893

PM7_Global_Hardness_ev 3.4465

PM7_Global_Softness_ev 0.2901494269548818

PM7_Chemical_Potential_ev -7.3675

PM7_Electronigativity_ev 7.3675

PM7_Back_Donation_Energy_ev -0.861625

PM7_Electrophilicity_ev 7.874663608008124

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

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

Canonical_SMILES C[N@@H+](CCN(CCN1CCCC1)C)CCN(CCc1ccc(c(c1)Cl)Cl)C

InChI 1/C21H36Cl2N4/c1-24(11-8-19-6-7-20(22)21(23)18-19)12-13-25(2)14-15-26(3)16-17-27-9-4-5-10-27/h6-7,18H,4-5,8-17H2,1-3H3/p+1/fC21H37Cl2N4/h25H/q+1

InChI_3D 1S/C21H36Cl2N4/c1-24(11-8-19-6-7-20(22)21(23)18-19)12-13-25(2)14-15-26(3)16-17-27-9-4-5-10-27/h6-7,18H,4-5,8-17H2,1-3H3/p+1

AuxInfo 1/1/N:11,13,12,7,8,1,2,14,9,10,16,18,20,21,19,17,15,3,4,5,6,26,27,23,25,24,22/E:(4,5)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;;s4;;s14;s15;;;s18;s19;s9s10s15;s11s16s18;s12s17s19;s13s20s21;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-7.9939,-2.7819,0;-8.9939,-2.7877,0;-7.9991,-1.0467,0;-7.4939,-1.9158,0;-9.4991,-1.9187,0;-9.0043,-1.0438,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.9926,-2.7765,0;-2.0032,4.1548,0;-2.1311,.1905,0;-6.4939,-1.9142,0;.4981,3.2926,0;-5.4939,-1.9127,0;-.5019,3.2911,0;-3.9953,-1.0444,0;-2.0005,2.4228,0;-3.4966,-.1776,0;-2.4992,1.556,0;.5008,1.5426,0;-4.4939,-1.9112,0;-1.5019,3.2895,0;-2.9979,.6892,0;-10.4991,-1.9247,0;-9.5068,-.1793,0;-7.7426,-3.2141,0;-9.242,-3.2219,0;-7.7491,-.6137,0;.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;-4.4252,-3.0271,0;-3.56,-2.5258,0;-3.7419,-3.2091,0;-2.4358,3.9041,0;-1.5706,4.4055,0;-2.2539,4.5874,0;-1.8818,.6239,0;-2.3804,-.2429,0;-1.6977,-.0588,0;-6.4947,-1.4142,0;-6.4932,-2.4142,0;.9981,3.2934,0;.4974,3.7926,0;-5.4947,-1.4127,0;-5.4932,-2.4127,0;-.5011,2.7911,0;-.5026,3.7911,0;-3.5619,-1.2937,0;-4.4286,-.7951,0;-2.4339,2.6721,0;-1.5672,2.1734,0;-3.93,.0717,0;-3.0632,-.427,0;-2.0658,1.3066,0;-2.9326,1.8053,0;-3.4313,.9385,0;

Duplicates CHEMBL110099_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110099_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110099_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110099_p7.sdf

Formula	C₂₁H₃₇Cl₂N₄
MW	416.46
InChIKey	XABIADSWBZBAMY-FZZHZJQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	1.9479
PSA	14.16
MR	123.369
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.15179
PM7_Total_Energy_ev	-4350.37082
PM7_Electronic_Energy_ev	-40662.60892
PM7_Dipole_Debye	22.99006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.814
PM7_LUMO_Energy_ev	-3.921
PM7_COSMO_Area_square_ang	434.18
PM7_COSMO_Volue_cubic_ang	566.55
PM7_Electron_Affinity_ev	3.921
PM7_Ionization_Energy_ev	10.814
PM7_Energy_Gap_ev	6.893
PM7_Global_Hardness_ev	3.4465
PM7_Global_Softness_ev	0.2901494269548818
PM7_Chemical_Potential_ev	-7.3675
PM7_Electronigativity_ev	7.3675
PM7_Back_Donation_Energy_ev	-0.861625
PM7_Electrophilicity_ev	7.874663608008124
OPENEYE_Name	(~{R})-2-[2-(3,4-dichlorophenyl)ethyl-methyl-amino]ethyl-methyl-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]ammonium
SMILES	c1cc(c(cc1CCN(C)CC[NH+](C)CCN(C)CCN2CCCC2)Cl)Cl
Canonical_SMILES	C[N@@H+](CCN(CCN1CCCC1)C)CCN(CCc1ccc(c(c1)Cl)Cl)C
InChI	1/C21H36Cl2N4/c1-24(11-8-19-6-7-20(22)21(23)18-19)12-13-25(2)14-15-26(3)16-17-27-9-4-5-10-27/h6-7,18H,4-5,8-17H2,1-3H3/p+1/fC21H37Cl2N4/h25H/q+1
InChI_3D	1S/C21H36Cl2N4/c1-24(11-8-19-6-7-20(22)21(23)18-19)12-13-25(2)14-15-26(3)16-17-27-9-4-5-10-27/h6-7,18H,4-5,8-17H2,1-3H3/p+1
AuxInfo	1/1/N:11,13,12,7,8,1,2,14,9,10,16,18,20,21,19,17,15,3,4,5,6,26,27,23,25,24,22/E:(4,5)(9,10)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCNNNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;;s4;;s14;s15;;;s18;s19;s9s10s15;s11s16s18;s12s17s19;s13s20s21;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-7.9939,-2.7819,0;-8.9939,-2.7877,0;-7.9991,-1.0467,0;-7.4939,-1.9158,0;-9.4991,-1.9187,0;-9.0043,-1.0438,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.9926,-2.7765,0;-2.0032,4.1548,0;-2.1311,.1905,0;-6.4939,-1.9142,0;.4981,3.2926,0;-5.4939,-1.9127,0;-.5019,3.2911,0;-3.9953,-1.0444,0;-2.0005,2.4228,0;-3.4966,-.1776,0;-2.4992,1.556,0;.5008,1.5426,0;-4.4939,-1.9112,0;-1.5019,3.2895,0;-2.9979,.6892,0;-10.4991,-1.9247,0;-9.5068,-.1793,0;-7.7426,-3.2141,0;-9.242,-3.2219,0;-7.7491,-.6137,0;.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;-4.4252,-3.0271,0;-3.56,-2.5258,0;-3.7419,-3.2091,0;-2.4358,3.9041,0;-1.5706,4.4055,0;-2.2539,4.5874,0;-1.8818,.6239,0;-2.3804,-.2429,0;-1.6977,-.0588,0;-6.4947,-1.4142,0;-6.4932,-2.4142,0;.9981,3.2934,0;.4974,3.7926,0;-5.4947,-1.4127,0;-5.4932,-2.4127,0;-.5011,2.7911,0;-.5026,3.7911,0;-3.5619,-1.2937,0;-4.4286,-.7951,0;-2.4339,2.6721,0;-1.5672,2.1734,0;-3.93,.0717,0;-3.0632,-.427,0;-2.0658,1.3066,0;-2.9326,1.8053,0;-3.4313,.9385,0;
Duplicates	CHEMBL110099_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110099_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110099_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110099_p7.sdf