CompChem-Database: details for selected entry

CHEMBL5192403_m2_s0_p7 (2534779)

FormulaC35H82N6O6P2
MW745.02
InChIKeyQDSSTYVCBWDGCL-NQJCWNKGNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms131
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds130
Rotat_Bonds38
Unbranched_Chain8
Chiral_Centers0
ONatoms12
HB_Donor6
HB_Acceptor2
OpenEye_HB_Donors14
OpenEye_HB_Acceptors2
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP4.26
logP0.3999
PSA210.12
MR215.246
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol996.94999
PM7_Total_Energy_ev-8589.28816
PM7_Electronic_Energy_ev-101564.67657
PM7_Dipole_Debye27.22964
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-17.607
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang836.38
PM7_COSMO_Volue_cubic_ang1042.43
PM7_Electron_Affinity_ev0.043
PM7_Ionization_Energy_ev-5.673
PM7_Energy_Gap_ev5.673
PM7_Global_Hardness_ev2.8365
PM7_Global_Softness_ev0.35254715318173807
PM7_Chemical_Potential_ev-4.459
PM7_Electronigativity_ev4.459
PM7_Back_Donation_Energy_ev-0.709125
PM7_Electrophilicity_ev3.5047912920853164
OPENEYE_Namebis(3-azaniumylpropyl)-[2-[5-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-[(~{Z})-hept-4-enoxy]phosphoryl]oxypentoxy-[(~{Z})-hept-4-enoxy]phosphoryl]ethyl]ammonium
SMILESC(=CCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC=CCC)CC
Canonical_SMILESCC/C=CCCCO[P@@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCC/C=CCC
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/p+6/fC35H82N6O6P2/h36-41H/q+6
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/p+6/b7-5-,8-6-/t48-,49-/m0/s1
AuxInfo1/1/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)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;s38;s39;s40;s41;/rC:;-1.4282,-13.5263,0;-.5,-.866,0;-2.4282,-13.5263,0;-1,1.7321,0;-.4282,-15.2583,0;-.5,.866,0;-.9282,-14.3923,0;0,-1.7321,0;-2.9282,-12.6603,0;.5,-2.5981,0;-3.4282,-11.7942,0;-1.4641,-7.1962,0;-.5981,-6.6962,0;-2.3301,-7.6962,0;3.5981,-1.9641,0;6.3301,-2.6962,0;-6.5263,-12.4282,0;-9.2583,-11.6962,0;4.4641,-1.4641,0;7.1962,-2.1962,0;-6.0263,-13.2942,0;-10.1244,-12.1962,0;4.0981,-2.8301,0;5.4641,-3.1962,0;-7.0263,-11.5622,0;-8.3923,-11.1962,0;3.7321,-4.1962,0;-6.6603,-10.1962,0;1,-3.4641,0;-3.9282,-10.9282,0;.2679,-6.1962,0;-3.1962,-8.1962,0;2.866,-4.6962,0;-5.7942,-9.6962,0;5.3301,-.9641,0;8.0622,-1.6962,0;-5.5263,-14.1603,0;-10.9904,-12.6962,0;4.5981,-3.6962,0;-7.5263,-10.6962,0;2.5,-6.0622,0;-5.4282,-8.3301,0;1.5,-4.3301,0;-4.4282,-10.0622,0;1.134,-5.6962,0;-4.0622,-8.6962,0;2,-5.1962,0;-4.9282,-9.1962,0;.5,0,0;-1.1782,-13.0933,0;-1,-.866,0;-2.6782,-13.9593,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.8612,-15.5083,0;.0048,-15.0083,0;-.1782,-15.6913,0;-.067,1.116,0;-.933,.616,0;-1.3612,-14.6423,0;-.4952,-14.1423,0;.433,-1.4821,0;-.433,-1.9821,0;-3.3612,-12.9103,0;-2.4952,-12.4103,0;.067,-2.8481,0;.933,-2.3481,0;-3.8612,-12.0442,0;-2.9952,-11.5442,0;-1.2141,-7.6292,0;-1.7141,-6.7631,0;-.8481,-6.2631,0;-.3481,-7.1292,0;-2.0801,-8.1292,0;-2.5801,-7.2631,0;3.1651,-2.2141,0;3.3481,-1.5311,0;6.5801,-3.1292,0;6.0801,-2.2631,0;-6.9593,-12.6782,0;-6.0933,-12.1782,0;-9.5083,-11.2631,0;-9.0083,-12.1292,0;4.2141,-1.0311,0;4.7141,-1.8971,0;7.4462,-2.6292,0;6.9462,-1.7631,0;-5.5933,-13.0442,0;-6.4593,-13.5442,0;-9.8744,-12.6292,0;-10.3744,-11.7631,0;4.5311,-2.5801,0;3.6651,-3.0801,0;5.7141,-3.6292,0;5.2141,-2.7631,0;-7.4593,-11.8122,0;-6.5933,-11.3122,0;-8.6423,-10.7631,0;-8.1423,-11.6292,0;3.4821,-3.7631,0;3.9821,-4.6292,0;-6.4103,-10.6292,0;-6.9103,-9.7631,0;.567,-3.7141,0;1.433,-3.2141,0;-4.3612,-11.1782,0;-3.4952,-10.6782,0;.0179,-5.7631,0;.5179,-6.6292,0;-2.9462,-8.6292,0;-3.4462,-7.7631,0;3.116,-5.1292,0;2.616,-4.2631,0;-6.0442,-9.2631,0;-5.5442,-10.1292,0;5.0801,-.5311,0;5.5801,-1.3971,0;8.3122,-2.1292,0;7.8122,-1.2631,0;-5.0933,-13.9103,0;-5.9593,-14.4103,0;-10.7404,-13.1292,0;-11.2404,-12.2631,0;5.7631,-.7141,0;8.4952,-1.4462,0;-5.2763,-14.5933,0;-11.4234,-12.9462,0;4.8481,-4.1292,0;-7.7763,-10.2631,0;
DuplicatesCHEMBL5192403_m2_s0_p7;CHEMBL5222215_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192403_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192403_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192403_m2_s0_p7.sdf