CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110528_p7 (11387)

Formula C₃₂H₇₀N₆

MW 538.95

InChIKey LTMDOPCVYDSWGB-XBLYTZBHNA-T

Entry_Date 2023-09-01

Net_Charge 6

Number_Atoms 108

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 108

Rotat_Bonds 28

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 6

HB_Acceptor 0

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 3

XLogP3 0

XLogP 6.67

logP -0.3344

PSA 119.44

MR 175.91

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1267.32324

PM7_Total_Energy_ev -5936.02591

PM7_Electronic_Energy_ev -63069.73241

PM7_Dipole_Debye 3.62857

PM7_Point_Group C2

PM7_HOMO_Energy_ev -21.211

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 718.47

PM7_COSMO_Volue_cubic_ang 798.63

PM7_Electron_Affinity_ev -0.265

PM7_Ionization_Energy_ev -9.298

PM7_Energy_Gap_ev 9.298

PM7_Global_Hardness_ev 4.649

PM7_Global_Softness_ev 0.21510002151000215

PM7_Chemical_Potential_ev -4.231

PM7_Electronigativity_ev 4.231

PM7_Back_Donation_Energy_ev -1.16225

PM7_Electrophilicity_ev 1.925291568079157

OPENEYE_Name bis(6-azaniumylhexyl)-[[4-[[bis(6-azaniumylhexyl)ammonio]methyl]phenyl]methyl]ammonium

SMILES c1cc(ccc1C[NH+](CCCCCC[NH3+])CCCCCC[NH3+])C[NH+](CCCCCC[NH3+])CCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCC[NH+](Cc1ccc(cc1)C[NH+](CCCCCC[NH3+])CCCCCC[NH3+])CCCCCC[NH3+]

InChI 1/C32H64N6/c33-21-9-1-5-13-25-37(26-14-6-2-10-22-34)29-31-17-19-32(20-18-31)30-38(27-15-7-3-11-23-35)28-16-8-4-12-24-36/h17-20H,1-16,21-30,33-36H2/p+6/fC32H70N6/h33-38H/q+6

InChI_3D 1S/C32H64N6/c33-21-9-1-5-13-25-37(26-14-6-2-10-22-34)29-31-17-19-32(20-18-31)30-38(27-15-7-3-11-23-35)28-16-8-4-12-24-36/h17-20H,1-16,21-30,33-36H2/p+6

AuxInfo 1/1/N:9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,3,2,4,25,26,27,28,29,30,31,32,7,8,5,6,33,34,35,36,37,38/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(29,30)(31,32)(33,34,35,36)(37,38)/F:m/E:m/rA:108nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;;;;;s9;s10;s11;s12;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s7s29s30;s8s31s32;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s33;s34;s35;s36;s37;s38;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;4,-2,0;-4,-2,0;4,4.0104,0;-4,4.0104,0;3,-2,0;-3,-2,0;3,4.0104,0;-3,4.0104,0;5,-2,0;-5,-2,0;5,4.0104,0;-5,4.0104,0;2,-2,0;-2,-2,0;2,4.0104,0;-2,4.0104,0;6,-2,0;-6,-2,0;6,4.0104,0;-6,4.0104,0;1,-2,0;-1,-2,0;1,4.0104,0;-1,4.0104,0;7,-2,0;-7,-2,0;7,4.0104,0;-7,4.0104,0;0,-2,0;0,4.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,3.0104,0;-.5,3.0104,0;4,-1.5,0;4,-2.5,0;-4,-2.5,0;-4,-1.5,0;4,3.5104,0;4,4.5104,0;-4,4.5104,0;-4,3.5104,0;3,-2.5,0;3,-1.5,0;-3,-1.5,0;-3,-2.5,0;3,4.5104,0;3,3.5104,0;-3,3.5104,0;-3,4.5104,0;5,-1.5,0;5,-2.5,0;-5,-2.5,0;-5,-1.5,0;5,3.5104,0;5,4.5104,0;-5,4.5104,0;-5,3.5104,0;2,-2.5,0;2,-1.5,0;-2,-1.5,0;-2,-2.5,0;2,4.5104,0;2,3.5104,0;-2,3.5104,0;-2,4.5104,0;6,-1.5,0;6,-2.5,0;-6,-2.5,0;-6,-1.5,0;6,3.5104,0;6,4.5104,0;-6,4.5104,0;-6,3.5104,0;1,-2.5,0;1,-1.5,0;-1,-1.5,0;-1,-2.5,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;7,-1.5,0;7,-2.5,0;-7,-2.5,0;-7,-1.5,0;7,3.5104,0;7,4.5104,0;-7,4.5104,0;-7,3.5104,0;7.5,-2,0;-7.5,-2,0;7.5,4.0104,0;-7.5,4.0104,0;0,-2.5,0;0,4.5104,0;

Duplicates CHEMBL110528_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110528_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110528_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110528_p7.sdf

Formula	C₃₂H₇₀N₆
MW	538.95
InChIKey	LTMDOPCVYDSWGB-XBLYTZBHNA-T
Entry_Date	2023-09-01
Net_Charge	6
Number_Atoms	108
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	108
Rotat_Bonds	28
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	6
HB_Acceptor	0
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	3
XLogP3	0
XLogP	6.67
logP	-0.3344
PSA	119.44
MR	175.91
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1267.32324
PM7_Total_Energy_ev	-5936.02591
PM7_Electronic_Energy_ev	-63069.73241
PM7_Dipole_Debye	3.62857
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-21.211
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	718.47
PM7_COSMO_Volue_cubic_ang	798.63
PM7_Electron_Affinity_ev	-0.265
PM7_Ionization_Energy_ev	-9.298
PM7_Energy_Gap_ev	9.298
PM7_Global_Hardness_ev	4.649
PM7_Global_Softness_ev	0.21510002151000215
PM7_Chemical_Potential_ev	-4.231
PM7_Electronigativity_ev	4.231
PM7_Back_Donation_Energy_ev	-1.16225
PM7_Electrophilicity_ev	1.925291568079157
OPENEYE_Name	bis(6-azaniumylhexyl)-[[4-[[bis(6-azaniumylhexyl)ammonio]methyl]phenyl]methyl]ammonium
SMILES	c1cc(ccc1C[NH+](CCCCCC[NH3+])CCCCCC[NH3+])C[NH+](CCCCCC[NH3+])CCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCC[NH+](Cc1ccc(cc1)C[NH+](CCCCCC[NH3+])CCCCCC[NH3+])CCCCCC[NH3+]
InChI	1/C32H64N6/c33-21-9-1-5-13-25-37(26-14-6-2-10-22-34)29-31-17-19-32(20-18-31)30-38(27-15-7-3-11-23-35)28-16-8-4-12-24-36/h17-20H,1-16,21-30,33-36H2/p+6/fC32H70N6/h33-38H/q+6
InChI_3D	1S/C32H64N6/c33-21-9-1-5-13-25-37(26-14-6-2-10-22-34)29-31-17-19-32(20-18-31)30-38(27-15-7-3-11-23-35)28-16-8-4-12-24-36/h17-20H,1-16,21-30,33-36H2/p+6
AuxInfo	1/1/N:9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,3,2,4,25,26,27,28,29,30,31,32,7,8,5,6,33,34,35,36,37,38/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(29,30)(31,32)(33,34,35,36)(37,38)/F:m/E:m/rA:108nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;;;;;s9;s10;s11;s12;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s7s29s30;s8s31s32;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s33;s34;s35;s36;s37;s38;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;4,-2,0;-4,-2,0;4,4.0104,0;-4,4.0104,0;3,-2,0;-3,-2,0;3,4.0104,0;-3,4.0104,0;5,-2,0;-5,-2,0;5,4.0104,0;-5,4.0104,0;2,-2,0;-2,-2,0;2,4.0104,0;-2,4.0104,0;6,-2,0;-6,-2,0;6,4.0104,0;-6,4.0104,0;1,-2,0;-1,-2,0;1,4.0104,0;-1,4.0104,0;7,-2,0;-7,-2,0;7,4.0104,0;-7,4.0104,0;0,-2,0;0,4.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,3.0104,0;-.5,3.0104,0;4,-1.5,0;4,-2.5,0;-4,-2.5,0;-4,-1.5,0;4,3.5104,0;4,4.5104,0;-4,4.5104,0;-4,3.5104,0;3,-2.5,0;3,-1.5,0;-3,-1.5,0;-3,-2.5,0;3,4.5104,0;3,3.5104,0;-3,3.5104,0;-3,4.5104,0;5,-1.5,0;5,-2.5,0;-5,-2.5,0;-5,-1.5,0;5,3.5104,0;5,4.5104,0;-5,4.5104,0;-5,3.5104,0;2,-2.5,0;2,-1.5,0;-2,-1.5,0;-2,-2.5,0;2,4.5104,0;2,3.5104,0;-2,3.5104,0;-2,4.5104,0;6,-1.5,0;6,-2.5,0;-6,-2.5,0;-6,-1.5,0;6,3.5104,0;6,4.5104,0;-6,4.5104,0;-6,3.5104,0;1,-2.5,0;1,-1.5,0;-1,-1.5,0;-1,-2.5,0;1,4.5104,0;1,3.5104,0;-1,3.5104,0;-1,4.5104,0;7,-1.5,0;7,-2.5,0;-7,-2.5,0;-7,-1.5,0;7,3.5104,0;7,4.5104,0;-7,4.5104,0;-7,3.5104,0;7.5,-2,0;-7.5,-2,0;7.5,4.0104,0;-7.5,4.0104,0;0,-2.5,0;0,4.5104,0;
Duplicates	CHEMBL110528_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110528_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110528_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110528_p7.sdf