CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108972_p7 (9605)

Formula C₂₂H₄₀Cl₂N₃

MW 417.48

InChIKey MQTLLDWVOYZIBC-RPZXWXSRNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 13

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 5.84

logP 2.3736

PSA 13.32

MR 127.5

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 538.71804

PM7_Total_Energy_ev -4309.97544

PM7_Electronic_Energy_ev -41759.91409

PM7_Dipole_Debye 12.88079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.515

PM7_LUMO_Energy_ev -8.491

PM7_COSMO_Area_square_ang 425.31

PM7_COSMO_Volue_cubic_ang 560.64

PM7_Electron_Affinity_ev 8.491

PM7_Ionization_Energy_ev 17.515

PM7_Energy_Gap_ev 9.024

PM7_Global_Hardness_ev 4.512

PM7_Global_Softness_ev 0.22163120567375885

PM7_Chemical_Potential_ev -13.003

PM7_Electronigativity_ev 13.003

PM7_Back_Donation_Energy_ev -1.128

PM7_Electrophilicity_ev 18.736481493794326

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

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

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

InChI 1/C22H37Cl2N3/c1-25(13-5-6-15-27-16-7-8-17-27)12-3-4-14-26(2)18-11-20-9-10-21(23)22(24)19-20/h9-10,19H,3-8,11-18H2,1-2H3/p+3/fC22H40Cl2N3/h25-27H/q+3

InChI_3D 1S/C22H37Cl2N3/c1-25(13-5-6-15-27-16-7-8-17-27)12-3-4-14-26(2)18-11-20-9-10-21(23)22(24)19-20/h9-10,19H,3-8,11-18H2,1-2H3/p+3

AuxInfo 1/1/N:12,11,17,16,15,14,7,8,1,2,13,22,20,21,18,9,10,19,3,4,5,6,26,27,25,24,23/E:(7,8)(16,17)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCN+N+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;;s16;s14;s13;s15;s16;s17;s9s10s18;s11s19s21;s12s20s22;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;s22;s23;s24;s25;/rC:6.6063,11.9384,0;7.3451,12.6124,0;7.772,10.6532,0;6.8149,10.9604,0;8.3022,12.3052,0;8.5205,11.3241,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9191,9.6899,0;1.5521,4.8528,0;6.0732,10.2897,0;-1.3437,3.5823,0;-.602,4.253,0;3.1064,7.6067,0;2.3647,6.936,0;-.673,2.8406,0;5.3315,9.6189,0;.1396,4.9237,0;3.8481,8.2774,0;1.623,6.2652,0;.5008,1.5426,0;4.5898,8.9482,0;.8813,5.5945,0;9.0409,12.9792,0;9.4727,11.0185,0;6.1302,12.0912,0;7.2386,13.1009,0;7.8763,10.1642,0;.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;3.5482,9.3545,0;4.2899,10.0252,0;3.5837,10.0607,0;1.9229,5.1882,0;1.1812,4.5174,0;1.8875,4.4819,0;6.4086,9.9188,0;5.7378,10.6605,0;-1.7146,3.2469,0;-1.6791,3.9531,0;-.9374,4.6238,0;-.2667,3.8821,0;2.771,7.9775,0;3.4418,7.2358,0;2.7001,6.5651,0;2.0294,7.3068,0;-.3021,3.1759,0;-1.0438,2.5052,0;5.6669,9.2481,0;4.9961,9.9898,0;-.1957,5.2946,0;.475,4.5529,0;3.5127,8.6483,0;4.1835,7.9066,0;1.9584,5.8944,0;1.2877,6.6361,0;.835,1.9145,0;4.9252,8.5773,0;.546,5.9653,0;

Duplicates CHEMBL108972_p7;CHEMBL2004580_m1_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108972_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108972_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108972_p7.sdf

Formula	C₂₂H₄₀Cl₂N₃
MW	417.48
InChIKey	MQTLLDWVOYZIBC-RPZXWXSRNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	13
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	5.84
logP	2.3736
PSA	13.32
MR	127.5
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	538.71804
PM7_Total_Energy_ev	-4309.97544
PM7_Electronic_Energy_ev	-41759.91409
PM7_Dipole_Debye	12.88079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.515
PM7_LUMO_Energy_ev	-8.491
PM7_COSMO_Area_square_ang	425.31
PM7_COSMO_Volue_cubic_ang	560.64
PM7_Electron_Affinity_ev	8.491
PM7_Ionization_Energy_ev	17.515
PM7_Energy_Gap_ev	9.024
PM7_Global_Hardness_ev	4.512
PM7_Global_Softness_ev	0.22163120567375885
PM7_Chemical_Potential_ev	-13.003
PM7_Electronigativity_ev	13.003
PM7_Back_Donation_Energy_ev	-1.128
PM7_Electrophilicity_ev	18.736481493794326
OPENEYE_Name	(~{S})-2-(3,4-dichlorophenyl)ethyl-methyl-[4-[(~{S})-methyl(4-pyrrolidin-1-ium-1-ylbutyl)ammonio]butyl]ammonium
SMILES	c1cc(c(cc1CC[NH+](C)CCCC[NH+](C)CCCC[NH+]2CCCC2)Cl)Cl
Canonical_SMILES	C[N@H+](CCCC[NH+]1CCCC1)CCCC[N@@H+](CCc1ccc(c(c1)Cl)Cl)C
InChI	1/C22H37Cl2N3/c1-25(13-5-6-15-27-16-7-8-17-27)12-3-4-14-26(2)18-11-20-9-10-21(23)22(24)19-20/h9-10,19H,3-8,11-18H2,1-2H3/p+3/fC22H40Cl2N3/h25-27H/q+3
InChI_3D	1S/C22H37Cl2N3/c1-25(13-5-6-15-27-16-7-8-17-27)12-3-4-14-26(2)18-11-20-9-10-21(23)22(24)19-20/h9-10,19H,3-8,11-18H2,1-2H3/p+3
AuxInfo	1/1/N:12,11,17,16,15,14,7,8,1,2,13,22,20,21,18,9,10,19,3,4,5,6,26,27,25,24,23/E:(7,8)(16,17)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCN+N+N+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;;s4;;s14;;s16;s14;s13;s15;s16;s17;s9s10s18;s11s19s21;s12s20s22;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;s22;s23;s24;s25;/rC:6.6063,11.9384,0;7.3451,12.6124,0;7.772,10.6532,0;6.8149,10.9604,0;8.3022,12.3052,0;8.5205,11.3241,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9191,9.6899,0;1.5521,4.8528,0;6.0732,10.2897,0;-1.3437,3.5823,0;-.602,4.253,0;3.1064,7.6067,0;2.3647,6.936,0;-.673,2.8406,0;5.3315,9.6189,0;.1396,4.9237,0;3.8481,8.2774,0;1.623,6.2652,0;.5008,1.5426,0;4.5898,8.9482,0;.8813,5.5945,0;9.0409,12.9792,0;9.4727,11.0185,0;6.1302,12.0912,0;7.2386,13.1009,0;7.8763,10.1642,0;.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;3.5482,9.3545,0;4.2899,10.0252,0;3.5837,10.0607,0;1.9229,5.1882,0;1.1812,4.5174,0;1.8875,4.4819,0;6.4086,9.9188,0;5.7378,10.6605,0;-1.7146,3.2469,0;-1.6791,3.9531,0;-.9374,4.6238,0;-.2667,3.8821,0;2.771,7.9775,0;3.4418,7.2358,0;2.7001,6.5651,0;2.0294,7.3068,0;-.3021,3.1759,0;-1.0438,2.5052,0;5.6669,9.2481,0;4.9961,9.9898,0;-.1957,5.2946,0;.475,4.5529,0;3.5127,8.6483,0;4.1835,7.9066,0;1.9584,5.8944,0;1.2877,6.6361,0;.835,1.9145,0;4.9252,8.5773,0;.546,5.9653,0;
Duplicates	CHEMBL108972_p7;CHEMBL2004580_m1_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108972_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108972_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108972_p7.sdf