CompChem-Database: details for selected entry

CHEMBL5193182_m2_s0_p0 (2535655)

FormulaC36H78N6O6P2
MW753
InChIKeyDYJKGTNOZJQRFV-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds127
Rotat_Bonds39
Unbranched_Chain8
Chiral_Centers0
ONatoms12
HB_Donor4
HB_Acceptor2
OpenEye_HB_Donors8
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations2
XLogP30
XLogP4.75
logP9.2926
PSA201.24
MR212.507
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-378.80653
PM7_Total_Energy_ev-8718.37407
PM7_Electronic_Energy_ev-111181.14531
PM7_Dipole_Debye7.53061
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.911
PM7_LUMO_Energy_ev0.07
PM7_COSMO_Area_square_ang739.28
PM7_COSMO_Volue_cubic_ang1038.54
PM7_Electron_Affinity_ev-0.07
PM7_Ionization_Energy_ev8.911
PM7_Energy_Gap_ev8.981
PM7_Global_Hardness_ev4.4905
PM7_Global_Softness_ev0.2226923505177597
PM7_Chemical_Potential_ev-4.4205
PM7_Electronigativity_ev4.4205
PM7_Back_Donation_Energy_ev-1.122625
PM7_Electrophilicity_ev2.1757955962587685
OPENEYE_Name~{N}'-(3-aminopropyl)-~{N}'-[2-[6-[2-[bis(3-aminopropyl)amino]ethyl-[(~{Z})-hept-4-enoxy]phosphoryl]oxyhexoxy-[(~{Z})-hept-4-enoxy]phosphoryl]ethyl]propane-1,3-diamine
SMILESC(=CCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCC=CCC)CC
Canonical_SMILESNCCCN(CC[P@](=O)(OCCC/C=CCC)OCCCCCCO[P@@](=O)(CCN(CCCN)CCCN)OCCC/C=CCC)CCCN
InChI1/C36H78N6O6P2/c1-3-5-7-9-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-12-16-34-48-50(44,46-32-14-10-8-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h5-8H,3-4,9-40H2,1-2H3
InChI_3D1S/C36H78N6O6P2/c1-3-5-7-9-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-12-16-34-48-50(44,46-32-14-10-8-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h5-8H,3-4,9-40H2,1-2H3/b7-5-,8-6-/t49-,50+
AuxInfo1/0/N:5,6,7,8,1,2,3,4,9,10,13,14,11,12,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50/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)(37,38,39,40)(41,42)(43,44)(45,46)(47,48)(49,50)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s5;s2s6;s3;s4;s9;s10;;s13;s13;s14;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s11;s12;s15;s16;s29;s30;s21;s22;s23;s24;s25s26s29;s27s28s30;;;s31;s32;s33;s34;s35d43s45s47;s36d44s46s48;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;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;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-11,9,0;-.5,-.866,0;-10.5,8.134,0;-1,1.7321,0;-13,9,0;-.5,.866,0;-12,9,0;-1.5,-.866,0;-9.5,8.134,0;-2.5,-.866,0;-8.5,8.134,0;-5.5,3.134,0;-5.5,4.134,0;-5.5,2.134,0;-5.5,5.134,0;-3.7679,-4.866,0;-7.2321,-4.866,0;-7.232,12.134,0;-3.7679,12.134,0;-2.9019,-5.366,0;-8.0981,-5.366,0;-8.0981,12.634,0;-2.9019,12.634,0;-4.634,-4.366,0;-6.366,-4.366,0;-6.366,11.634,0;-4.634,11.634,0;-5.5,-2.866,0;-5.5,10.134,0;-3.5,-.866,0;-7.5,8.134,0;-5.5,1.134,0;-5.5,6.134,0;-5.5,-1.866,0;-5.5,9.134,0;-2.0359,-5.866,0;-8.9641,-5.866,0;-8.9641,13.134,0;-2.0359,13.134,0;-5.5,-3.866,0;-5.5,11.134,0;-6.5,-.866,0;-4.5,8.134,0;-4.5,-.866,0;-6.5,8.134,0;-5.5,.134,0;-5.5,7.134,0;-5.5,-.866,0;-5.5,8.134,0;.5,0,0;-10.75,9.433,0;-.25,-1.299,0;-10.75,7.701,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-13,8.5,0;-13,9.5,0;-13.5,9,0;-.067,1.116,0;-.933,.616,0;-12,8.5,0;-12,9.5,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,8.634,0;-9.5,7.634,0;-2.5,-1.366,0;-2.5,-.366,0;-8.5,8.634,0;-8.5,7.634,0;-5,3.134,0;-6,3.134,0;-6,4.134,0;-5,4.134,0;-5,2.134,0;-6,2.134,0;-6,5.134,0;-5,5.134,0;-4.0179,-5.299,0;-3.5179,-4.433,0;-7.4821,-4.433,0;-6.9821,-5.299,0;-6.982,12.567,0;-7.482,11.701,0;-3.5179,11.701,0;-4.0179,12.567,0;-2.6519,-4.933,0;-3.1519,-5.799,0;-7.8481,-5.799,0;-8.3481,-4.933,0;-8.3481,12.201,0;-7.8481,13.067,0;-3.1519,13.067,0;-2.6519,12.201,0;-4.884,-4.799,0;-4.384,-3.933,0;-6.616,-3.933,0;-6.116,-4.799,0;-6.116,12.067,0;-6.616,11.201,0;-4.384,11.201,0;-4.884,12.067,0;-5,-2.866,0;-6,-2.866,0;-6,10.134,0;-5,10.134,0;-3.5,-1.366,0;-3.5,-.366,0;-7.5,8.634,0;-7.5,7.634,0;-5,1.134,0;-6,1.134,0;-6,6.134,0;-5,6.134,0;-6,-1.866,0;-5,-1.866,0;-5,9.134,0;-6,9.134,0;-1.6029,-5.616,0;-2.0359,-6.366,0;-8.9641,-6.366,0;-9.3971,-5.616,0;-9.3971,12.884,0;-8.9641,13.634,0;-2.0359,13.634,0;-1.6029,12.884,0;
DuplicatesCHEMBL5193182_m2_s0_p0;CHEMBL5222251_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193182_m2_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193182_m2_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193182_m2_s0_p0.sdf