CompChem-Database: details for selected entry

CHEMBL5188528_m2_s0_p7 (2530515)

FormulaC33H78N6O6P2
MW716.96
InChIKeyKQYQFBCZCYMPEB-KFHGIGMBNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms125
Number_Heavy_Atoms47
Number_Rings0
Number_Bonds124
Rotat_Bonds36
Unbranched_Chain8
Chiral_Centers0
ONatoms12
HB_Donor6
HB_Acceptor2
OpenEye_HB_Donors14
OpenEye_HB_Acceptors2
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP3.27
logP-0.3803
PSA210.12
MR205.632
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol1021.84774
PM7_Total_Energy_ev-8288.46631
PM7_Electronic_Energy_ev-100124.68463
PM7_Dipole_Debye51.09912
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-18.113
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang765.39
PM7_COSMO_Volue_cubic_ang960.36
PM7_Electron_Affinity_ev0.078
PM7_Ionization_Energy_ev-5.492
PM7_Energy_Gap_ev5.492
PM7_Global_Hardness_ev2.746
PM7_Global_Softness_ev0.3641660597232338
PM7_Chemical_Potential_ev-4.5445
PM7_Electronigativity_ev4.5445
PM7_Back_Donation_Energy_ev-0.6865
PM7_Electrophilicity_ev3.7604661780772033
OPENEYE_Namebis(3-azaniumylpropyl)-[2-[3-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-[(~{Z})-hept-4-enoxy]phosphoryl]oxypropoxy-[(~{Z})-hept-4-enoxy]phosphoryl]ethyl]ammonium
SMILESC(=CCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC=CCC)CC
Canonical_SMILESCC/C=CCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCC/C=CCC
InChI1/C33H72N6O6P2/c1-3-5-7-9-11-28-42-46(40,32-26-38(22-13-18-34)23-14-19-35)44-30-17-31-45-47(41,43-29-12-10-8-6-4-2)33-27-39(24-15-20-36)25-16-21-37/h5-8H,3-4,9-37H2,1-2H3/p+6/fC33H78N6O6P2/h34-39H/q+6
InChI_3D1S/C33H72N6O6P2/c1-3-5-7-9-11-28-42-46(40,32-26-38(22-13-18-34)23-14-19-35)44-30-17-31-45-47(41,43-29-12-10-8-6-4-2)33-27-39(24-15-20-36)25-16-21-37/h5-8H,3-4,9-37H2,1-2H3/p+6/b7-5-,8-6-/t46-,47+
AuxInfo1/1/N:5,6,7,8,1,2,3,4,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(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)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s5;s2s6;s3;s4;s9;s10;;;;;;s13;s14;s15;s16;s13;s14;s15;s16;;;s11;s12;s17;s17;s26;s27;s18;s19;s20;s21;s22s23s26;s24s25s27;;;s28;s29;s30;s31;s32d40s42s44;s33d41s43s45;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;s34;s35;s36;s37;s38;s39;/rC:;-1.1962,-13.3923,0;-.5,-.866,0;-.6962,-12.5263,0;-1,1.7321,0;-.1962,-15.1244,0;-.5,.866,0;-.6962,-14.2583,0;0,-1.7321,0;-1.1962,-11.6603,0;.5,-2.5981,0;-1.6962,-10.7942,0;3.5981,-1.9641,0;6.3301,-2.6962,0;-4.7942,-11.4282,0;-7.5263,-10.6961,0;-.5981,-6.6962,0;3.0981,-1.0981,0;7.1962,-2.1962,0;-4.2942,-12.2942,0;-8.3923,-11.1961,0;4.0981,-2.8301,0;5.4641,-3.1962,0;-5.2942,-10.5622,0;-6.6603,-10.1961,0;3.732,-4.1962,0;-4.9282,-9.1961,0;1,-3.4641,0;-2.1962,-9.9282,0;.2679,-6.1962,0;-1.4641,-7.1962,0;2.866,-4.6962,0;-4.0622,-8.6961,0;2.5981,-.2321,0;8.0622,-1.6962,0;-3.7942,-13.1603,0;-9.2583,-11.6961,0;4.5981,-3.6962,0;-5.7942,-9.6961,0;2.5,-6.0622,0;-3.6962,-7.3301,0;1.5,-4.3301,0;-2.6962,-9.0622,0;1.134,-5.6962,0;-2.3301,-7.6962,0;2,-5.1962,0;-3.1962,-8.1961,0;.5,0,0;-1.6962,-13.3923,0;-1,-.866,0;-.1962,-12.5263,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.6292,-15.3744,0;.2369,-14.8744,0;.0538,-15.5574,0;-.067,1.116,0;-.933,.616,0;-1.1292,-14.5083,0;-.2631,-14.0083,0;.433,-1.4821,0;-.433,-1.9821,0;-1.6292,-11.9103,0;-.7631,-11.4103,0;.933,-2.3481,0;.067,-2.8481,0;-2.1292,-11.0442,0;-1.2631,-10.5442,0;3.1651,-2.2141,0;4.0311,-1.7141,0;6.5801,-3.1292,0;6.0801,-2.2631,0;-5.2272,-11.6782,0;-4.3612,-11.1782,0;-7.7763,-10.2631,0;-7.2763,-11.1292,0;-.3481,-7.1292,0;-.8481,-6.2631,0;3.5311,-.8481,0;2.6651,-1.3481,0;7.4462,-2.6292,0;6.9462,-1.7631,0;-3.8612,-12.0442,0;-4.7272,-12.5442,0;-8.1423,-11.6292,0;-8.6423,-10.7631,0;3.6651,-3.0801,0;4.5311,-2.5801,0;5.2141,-2.7631,0;5.7141,-3.6292,0;-5.7272,-10.8122,0;-4.8612,-10.3122,0;-6.9103,-9.7631,0;-6.4103,-10.6292,0;3.4821,-3.7631,0;3.982,-4.6292,0;-4.6782,-9.6292,0;-5.1782,-8.7631,0;1.433,-3.2141,0;.567,-3.7141,0;-2.6292,-10.1782,0;-1.7631,-9.6782,0;.0179,-5.7631,0;.5179,-6.6292,0;-1.2141,-7.6292,0;-1.7141,-6.7631,0;3.116,-5.1292,0;2.616,-4.2631,0;-4.3122,-8.2631,0;-3.8122,-9.1292,0;3.0311,.0179,0;2.1651,-.4821,0;8.3122,-2.1292,0;7.8122,-1.2631,0;-3.3612,-12.9103,0;-4.2272,-13.4103,0;-9.0083,-12.1292,0;-9.5083,-11.2631,0;2.3481,.201,0;8.4952,-1.4462,0;-3.5442,-13.5933,0;-9.6913,-11.9461,0;4.8481,-4.1292,0;-6.0442,-9.2631,0;
DuplicatesCHEMBL5188528_m2_s0_p7;CHEMBL5221748_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188528_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188528_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188528_m2_s0_p7.sdf