CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110528_p0 (11386)

Formula C₃₂H₆₄N₆

MW 532.9

InChIKey LTMDOPCVYDSWGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 102

Rotat_Bonds 28

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.67

logP 8.1682

PSA 110.56

MR 168.364

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.23012

PM7_Total_Energy_ev -5912.80518

PM7_Electronic_Energy_ev -69996.46581

PM7_Dipole_Debye 3.43955

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev 0.265

PM7_COSMO_Area_square_ang 607.73

PM7_COSMO_Volue_cubic_ang 810.46

PM7_Electron_Affinity_ev -0.265

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 8.992

PM7_Global_Hardness_ev 4.496

PM7_Global_Softness_ev 0.22241992882562278

PM7_Chemical_Potential_ev -4.231

PM7_Electronigativity_ev 4.231

PM7_Back_Donation_Energy_ev -1.124

PM7_Electrophilicity_ev 1.9908097197508896

OPENEYE_Name ~{N}'-(6-aminohexyl)-~{N}'-[[4-[[bis(6-aminohexyl)amino]methyl]phenyl]methyl]hexane-1,6-diamine

SMILES c1cc(ccc1CN(CCCCCCN)CCCCCCN)CN(CCCCCCN)CCCCCCN

Canonical_SMILES NCCCCCCN(Cc1ccc(cc1)CN(CCCCCCN)CCCCCCN)CCCCCCN

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

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

AuxInfo 1/0/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)/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4641,-4,0;3.4641,-4,0;3.4641,6.0104,0;-3.4641,6.0104,0;-2.5981,-3.5,0;2.5981,-3.5,0;2.5981,5.5104,0;-2.5981,5.5104,0;-4.3301,-4.5,0;4.3301,-4.5,0;4.3301,6.5104,0;-4.3301,6.5104,0;-1.7321,-3,0;1.7321,-3,0;1.7321,5.0104,0;-1.7321,5.0104,0;-5.1962,-5,0;5.1962,-5,0;5.1962,7.0104,0;-5.1962,7.0104,0;-.866,-2.5,0;.866,-2.5,0;.866,4.5104,0;-.866,4.5104,0;-6.0622,-5.5,0;6.0622,-5.5,0;6.0622,7.5104,0;-6.0622,7.5104,0;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;-3.7141,-3.567,0;-3.2141,-4.433,0;3.7141,-3.567,0;3.2141,-4.433,0;3.7141,5.5774,0;3.2141,6.4434,0;-3.7141,5.5774,0;-3.2141,6.4434,0;-2.3481,-3.933,0;-2.8481,-3.067,0;2.8481,-3.067,0;2.3481,-3.933,0;2.3481,5.9434,0;2.8481,5.0774,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-4.5801,-4.067,0;-4.0801,-4.933,0;4.5801,-4.067,0;4.0801,-4.933,0;4.5801,6.0774,0;4.0801,6.9434,0;-4.5801,6.0774,0;-4.0801,6.9434,0;-1.4821,-3.433,0;-1.9821,-2.567,0;1.9821,-2.567,0;1.4821,-3.433,0;1.4821,5.4434,0;1.9821,4.5774,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-5.4462,-4.567,0;-4.9462,-5.433,0;5.4462,-4.567,0;4.9462,-5.433,0;5.4462,6.5774,0;4.9462,7.4434,0;-5.4462,6.5774,0;-4.9462,7.4434,0;-.616,-2.933,0;-1.116,-2.067,0;1.116,-2.067,0;.616,-2.933,0;.616,4.9434,0;1.116,4.0774,0;-.616,4.9434,0;-1.116,4.0774,0;-6.4952,-5.25,0;-6.0622,-6,0;6.4952,-5.25,0;6.0622,-6,0;6.4952,7.2604,0;6.0622,8.0104,0;-6.4952,7.2604,0;-6.0622,8.0104,0;

Duplicates CHEMBL110528_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110528_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110528_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110528_p0.sdf

Formula	C₃₂H₆₄N₆
MW	532.9
InChIKey	LTMDOPCVYDSWGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	102
Rotat_Bonds	28
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.67
logP	8.1682
PSA	110.56
MR	168.364
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.23012
PM7_Total_Energy_ev	-5912.80518
PM7_Electronic_Energy_ev	-69996.46581
PM7_Dipole_Debye	3.43955
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	0.265
PM7_COSMO_Area_square_ang	607.73
PM7_COSMO_Volue_cubic_ang	810.46
PM7_Electron_Affinity_ev	-0.265
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	8.992
PM7_Global_Hardness_ev	4.496
PM7_Global_Softness_ev	0.22241992882562278
PM7_Chemical_Potential_ev	-4.231
PM7_Electronigativity_ev	4.231
PM7_Back_Donation_Energy_ev	-1.124
PM7_Electrophilicity_ev	1.9908097197508896
OPENEYE_Name	~{N}'-(6-aminohexyl)-~{N}'-[[4-[[bis(6-aminohexyl)amino]methyl]phenyl]methyl]hexane-1,6-diamine
SMILES	c1cc(ccc1CN(CCCCCCN)CCCCCCN)CN(CCCCCCN)CCCCCCN
Canonical_SMILES	NCCCCCCN(Cc1ccc(cc1)CN(CCCCCCN)CCCCCCN)CCCCCCN
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
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
AuxInfo	1/0/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)/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.4641,-4,0;3.4641,-4,0;3.4641,6.0104,0;-3.4641,6.0104,0;-2.5981,-3.5,0;2.5981,-3.5,0;2.5981,5.5104,0;-2.5981,5.5104,0;-4.3301,-4.5,0;4.3301,-4.5,0;4.3301,6.5104,0;-4.3301,6.5104,0;-1.7321,-3,0;1.7321,-3,0;1.7321,5.0104,0;-1.7321,5.0104,0;-5.1962,-5,0;5.1962,-5,0;5.1962,7.0104,0;-5.1962,7.0104,0;-.866,-2.5,0;.866,-2.5,0;.866,4.5104,0;-.866,4.5104,0;-6.0622,-5.5,0;6.0622,-5.5,0;6.0622,7.5104,0;-6.0622,7.5104,0;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;-3.7141,-3.567,0;-3.2141,-4.433,0;3.7141,-3.567,0;3.2141,-4.433,0;3.7141,5.5774,0;3.2141,6.4434,0;-3.7141,5.5774,0;-3.2141,6.4434,0;-2.3481,-3.933,0;-2.8481,-3.067,0;2.8481,-3.067,0;2.3481,-3.933,0;2.3481,5.9434,0;2.8481,5.0774,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-4.5801,-4.067,0;-4.0801,-4.933,0;4.5801,-4.067,0;4.0801,-4.933,0;4.5801,6.0774,0;4.0801,6.9434,0;-4.5801,6.0774,0;-4.0801,6.9434,0;-1.4821,-3.433,0;-1.9821,-2.567,0;1.9821,-2.567,0;1.4821,-3.433,0;1.4821,5.4434,0;1.9821,4.5774,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-5.4462,-4.567,0;-4.9462,-5.433,0;5.4462,-4.567,0;4.9462,-5.433,0;5.4462,6.5774,0;4.9462,7.4434,0;-5.4462,6.5774,0;-4.9462,7.4434,0;-.616,-2.933,0;-1.116,-2.067,0;1.116,-2.067,0;.616,-2.933,0;.616,4.9434,0;1.116,4.0774,0;-.616,4.9434,0;-1.116,4.0774,0;-6.4952,-5.25,0;-6.0622,-6,0;6.4952,-5.25,0;6.0622,-6,0;6.4952,7.2604,0;6.0622,8.0104,0;-6.4952,7.2604,0;-6.0622,8.0104,0;
Duplicates	CHEMBL110528_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110528_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110528_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110528_p0.sdf