CompChem-Database: details for selected entry

CHEMBL5192403_m2_s0_p0 (2534778)

FormulaC35H76N6O6P2
MW738.97
InChIKeyQDSSTYVCBWDGCL-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms125
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds124
Rotat_Bonds38
Unbranched_Chain8
Chiral_Centers0
ONatoms12
HB_Donor4
HB_Acceptor2
OpenEye_HB_Donors8
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations2
XLogP30
XLogP4.26
logP8.9025
PSA201.24
MR207.7
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-383.52966
PM7_Total_Energy_ev-8568.48282
PM7_Electronic_Energy_ev-114655.20154
PM7_Dipole_Debye8.05357
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.875
PM7_LUMO_Energy_ev-0.043
PM7_COSMO_Area_square_ang677.06
PM7_COSMO_Volue_cubic_ang1036.66
PM7_Electron_Affinity_ev0.043
PM7_Ionization_Energy_ev8.875
PM7_Energy_Gap_ev8.832
PM7_Global_Hardness_ev4.416
PM7_Global_Softness_ev0.22644927536231885
PM7_Chemical_Potential_ev-4.459
PM7_Electronigativity_ev4.459
PM7_Back_Donation_Energy_ev-1.104
PM7_Electrophilicity_ev2.2512093523550725
OPENEYE_Name~{N}'-(3-aminopropyl)-~{N}'-[2-[5-[2-[bis(3-aminopropyl)amino]ethyl-[(~{Z})-hept-4-enoxy]phosphoryl]oxypentoxy-[(~{Z})-hept-4-enoxy]phosphoryl]ethyl]propane-1,3-diamine
SMILESC(=CCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCC=CCC)CC
Canonical_SMILESNCCCN(CC[P@](=O)(OCCC/C=CCC)OCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCCC/C=CCC)CCCN
InChI1/C35H76N6O6P2/c1-3-5-7-9-12-30-44-48(42,34-28-40(24-16-20-36)25-17-21-37)46-32-14-11-15-33-47-49(43,45-31-13-10-8-6-4-2)35-29-41(26-18-22-38)27-19-23-39/h5-8H,3-4,9-39H2,1-2H3
InChI_3D1S/C35H76N6O6P2/c1-3-5-7-9-12-30-44-48(42,34-28-40(24-16-20-36)25-17-21-37)46-32-14-11-15-33-47-49(43,45-31-13-10-8-6-4-2)35-29-41(26-18-22-38)27-19-23-39/h5-8H,3-4,9-39H2,1-2H3/b7-5-,8-6-/t48-,49-/m0/s1
AuxInfo1/0/N:5,6,7,8,1,2,3,4,9,10,13,11,12,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49/E:(1,2)(3,4)(5,6)(7,8)(9,10)(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)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s5;s2s6;s3;s4;s9;s10;;s13;s13;;;;;s16;s17;s18;s19;s16;s17;s18;s19;;;s11;s12;s14;s15;s28;s29;s20;s21;s22;s23;s24s25s28;s26s27s29;;;s30;s31;s32;s33;s34d42s44s46;s35d43s45s47;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;/rC:;0,-9.7321,0;-.5,-.866,0;-.5,-8.866,0;-1,1.7321,0;2,-9.7321,0;-.5,.866,0;1,-9.7321,0;-1.5,-.866,0;-1.5,-8.866,0;-2.5,-.866,0;-2.5,-8.866,0;-5.5,-4.866,0;-5.5,-3.866,0;-5.5,-5.866,0;-3.768,3.134,0;-7.2321,3.134,0;-3.7679,-12.866,0;-7.232,-12.866,0;-2.9019,3.634,0;-8.0981,3.634,0;-2.9019,-13.366,0;-8.0981,-13.366,0;-4.634,2.634,0;-6.366,2.634,0;-4.634,-12.366,0;-6.366,-12.366,0;-5.5,1.134,0;-5.5,-10.866,0;-3.5,-.866,0;-3.5,-8.866,0;-5.5,-2.866,0;-5.5,-6.866,0;-5.5,.134,0;-5.5,-9.866,0;-2.0359,4.134,0;-8.9641,4.134,0;-2.0359,-13.866,0;-8.9641,-13.866,0;-5.5,2.134,0;-5.5,-11.866,0;-6.5,-.866,0;-6.5,-8.866,0;-4.5,-.866,0;-4.5,-8.866,0;-5.5,-1.866,0;-5.5,-7.866,0;-5.5,-.866,0;-5.5,-8.866,0;.5,0,0;-.25,-10.1651,0;-.25,-1.299,0;-.25,-8.433,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;2,-9.2321,0;2,-10.2321,0;2.5,-9.7321,0;-.067,1.116,0;-.933,.616,0;1,-9.2321,0;1,-10.2321,0;-1.5,-.366,0;-1.5,-1.366,0;-1.5,-9.366,0;-1.5,-8.366,0;-2.5,-.366,0;-2.5,-1.366,0;-2.5,-9.366,0;-2.5,-8.366,0;-5,-4.866,0;-6,-4.866,0;-5,-3.866,0;-6,-3.866,0;-5,-5.866,0;-6,-5.866,0;-4.018,3.567,0;-3.518,2.701,0;-7.4821,2.701,0;-6.9821,3.567,0;-4.0179,-13.299,0;-3.5179,-12.433,0;-7.482,-12.433,0;-6.982,-13.299,0;-2.6519,3.201,0;-3.1519,4.067,0;-7.8481,4.067,0;-8.3481,3.201,0;-2.6519,-12.933,0;-3.1519,-13.799,0;-7.8481,-13.799,0;-8.3481,-12.933,0;-4.884,3.067,0;-4.384,2.201,0;-6.616,2.201,0;-6.116,3.067,0;-4.884,-12.799,0;-4.384,-11.933,0;-6.616,-11.933,0;-6.116,-12.799,0;-5,1.134,0;-6,1.134,0;-5,-10.866,0;-6,-10.866,0;-3.5,-.366,0;-3.5,-1.366,0;-3.5,-9.366,0;-3.5,-8.366,0;-5,-2.866,0;-6,-2.866,0;-5,-6.866,0;-6,-6.866,0;-6,.134,0;-5,.134,0;-6,-9.866,0;-5,-9.866,0;-1.6029,3.884,0;-2.0359,4.634,0;-8.9641,4.634,0;-9.3971,3.884,0;-1.6029,-13.616,0;-2.0359,-14.366,0;-8.9641,-14.366,0;-9.3971,-13.616,0;
DuplicatesCHEMBL5192403_m2_s0_p0;CHEMBL5222215_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192403_m2_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192403_m2_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192403_m2_s0_p0.sdf