CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107717_p7 (8255)

Formula C₂₁H₃₈Cl₂N₃

MW 403.46

InChIKey QHHNUNAHAIOEMN-DODDYKAWNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 64

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 1.9835

PSA 13.32

MR 122.693

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 559.922

PM7_Total_Energy_ev -4159.32436

PM7_Electronic_Energy_ev -39728.78895

PM7_Dipole_Debye 18.51644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.548

PM7_LUMO_Energy_ev -9.084

PM7_COSMO_Area_square_ang 401.51

PM7_COSMO_Volue_cubic_ang 540.15

PM7_Electron_Affinity_ev 9.084

PM7_Ionization_Energy_ev 17.548

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -13.316

PM7_Electronigativity_ev 13.316

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 20.949415879017014

OPENEYE_Name (~{S})-2-(3,4-dichlorophenyl)ethyl-methyl-[3-[(~{S})-methyl(4-pyrrolidin-1-ium-1-ylbutyl)ammonio]propyl]ammonium

SMILES c1cc(c(cc1CC[NH+](C)CCC[NH+](C)CCCC[NH+]2CCCC2)Cl)Cl

Canonical_SMILES C[N@@H+](CCCC[NH+]1CCCC1)CCC[N@H+](CCc1ccc(c(c1)Cl)Cl)C

InChI 1/C21H35Cl2N3/c1-24(11-3-4-14-26-15-5-6-16-26)12-7-13-25(2)17-10-19-8-9-20(22)21(23)18-19/h8-9,18H,3-7,10-17H2,1-2H3/p+3/fC21H38Cl2N3/h24-26H/q+3

InChI_3D 1S/C21H35Cl2N3/c1-24(11-3-4-14-26-15-5-6-16-26)12-7-13-25(2)17-10-19-8-9-20(22)21(23)18-19/h8-9,18H,3-7,10-17H2,1-2H3/p+3

AuxInfo 1/1/N:12,11,15,14,7,8,16,1,2,13,19,21,20,17,9,10,18,3,4,5,6,25,26,24,23,22/E:(5,6)(15,16)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCN+N+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;;s14;s13;s15;s16;s16;s9s10s17;s11s18s20;s12s19s21;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-9.0292,10.7906,0;-9.7032,11.5293,0;-7.744,11.9563,0;-8.0511,10.9992,0;-9.396,12.4865,0;-8.4148,12.7048,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.7806,8.1034,0;-2.6143,6.4781,0;-7.3804,10.2575,0;-1.3437,3.5823,0;-2.0145,4.3239,0;-4.6974,7.2907,0;-.673,2.8406,0;-6.7097,9.5158,0;-2.6852,5.0656,0;-5.3682,8.0324,0;-4.0267,6.549,0;.5008,1.5426,0;-6.0389,8.7741,0;-3.356,5.8073,0;-10.07,13.2252,0;-8.1093,13.657,0;-9.182,10.3145,0;-10.1917,11.4229,0;-7.255,12.0606,0;.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;-6.4452,7.7325,0;-7.116,8.4742,0;-7.1515,7.768,0;-2.9496,6.8489,0;-2.2789,6.1072,0;-2.2434,6.8134,0;-7.0096,10.5929,0;-7.7512,9.9221,0;-.9729,3.9176,0;-1.7146,3.2469,0;-2.3853,3.9886,0;-1.6436,4.6593,0;-4.3266,7.6261,0;-5.0683,6.9553,0;-.3021,3.1759,0;-1.0438,2.5052,0;-6.3388,9.8512,0;-7.0805,9.1804,0;-3.0561,4.7303,0;-2.3144,5.401,0;-5.739,7.697,0;-4.9973,8.3678,0;-3.6559,6.8844,0;-4.3975,6.2137,0;.835,1.9145,0;-5.6681,9.1095,0;-3.7268,5.472,0;

Duplicates CHEMBL107717_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107717_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107717_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107717_p7.sdf

Formula	C₂₁H₃₈Cl₂N₃
MW	403.46
InChIKey	QHHNUNAHAIOEMN-DODDYKAWNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	64
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	1.9835
PSA	13.32
MR	122.693
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	559.922
PM7_Total_Energy_ev	-4159.32436
PM7_Electronic_Energy_ev	-39728.78895
PM7_Dipole_Debye	18.51644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.548
PM7_LUMO_Energy_ev	-9.084
PM7_COSMO_Area_square_ang	401.51
PM7_COSMO_Volue_cubic_ang	540.15
PM7_Electron_Affinity_ev	9.084
PM7_Ionization_Energy_ev	17.548
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-13.316
PM7_Electronigativity_ev	13.316
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	20.949415879017014
OPENEYE_Name	(~{S})-2-(3,4-dichlorophenyl)ethyl-methyl-[3-[(~{S})-methyl(4-pyrrolidin-1-ium-1-ylbutyl)ammonio]propyl]ammonium
SMILES	c1cc(c(cc1CC[NH+](C)CCC[NH+](C)CCCC[NH+]2CCCC2)Cl)Cl
Canonical_SMILES	C[N@@H+](CCCC[NH+]1CCCC1)CCC[N@H+](CCc1ccc(c(c1)Cl)Cl)C
InChI	1/C21H35Cl2N3/c1-24(11-3-4-14-26-15-5-6-16-26)12-7-13-25(2)17-10-19-8-9-20(22)21(23)18-19/h8-9,18H,3-7,10-17H2,1-2H3/p+3/fC21H38Cl2N3/h24-26H/q+3
InChI_3D	1S/C21H35Cl2N3/c1-24(11-3-4-14-26-15-5-6-16-26)12-7-13-25(2)17-10-19-8-9-20(22)21(23)18-19/h8-9,18H,3-7,10-17H2,1-2H3/p+3
AuxInfo	1/1/N:12,11,15,14,7,8,16,1,2,13,19,21,20,17,9,10,18,3,4,5,6,25,26,24,23,22/E:(5,6)(15,16)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCN+N+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;;s14;s13;s15;s16;s16;s9s10s17;s11s18s20;s12s19s21;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-9.0292,10.7906,0;-9.7032,11.5293,0;-7.744,11.9563,0;-8.0511,10.9992,0;-9.396,12.4865,0;-8.4148,12.7048,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.7806,8.1034,0;-2.6143,6.4781,0;-7.3804,10.2575,0;-1.3437,3.5823,0;-2.0145,4.3239,0;-4.6974,7.2907,0;-.673,2.8406,0;-6.7097,9.5158,0;-2.6852,5.0656,0;-5.3682,8.0324,0;-4.0267,6.549,0;.5008,1.5426,0;-6.0389,8.7741,0;-3.356,5.8073,0;-10.07,13.2252,0;-8.1093,13.657,0;-9.182,10.3145,0;-10.1917,11.4229,0;-7.255,12.0606,0;.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;-6.4452,7.7325,0;-7.116,8.4742,0;-7.1515,7.768,0;-2.9496,6.8489,0;-2.2789,6.1072,0;-2.2434,6.8134,0;-7.0096,10.5929,0;-7.7512,9.9221,0;-.9729,3.9176,0;-1.7146,3.2469,0;-2.3853,3.9886,0;-1.6436,4.6593,0;-4.3266,7.6261,0;-5.0683,6.9553,0;-.3021,3.1759,0;-1.0438,2.5052,0;-6.3388,9.8512,0;-7.0805,9.1804,0;-3.0561,4.7303,0;-2.3144,5.401,0;-5.739,7.697,0;-4.9973,8.3678,0;-3.6559,6.8844,0;-4.3975,6.2137,0;.835,1.9145,0;-5.6681,9.1095,0;-3.7268,5.472,0;
Duplicates	CHEMBL107717_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107717_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107717_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107717_p7.sdf