CompChem-Database: details for selected entry

CHEMBL5197987_m2_s0_p7 (2540892)

FormulaC39H90N6O6P2
MW801.12
InChIKeyJZQPXQSYKQFLBU-BDDBYXDCNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms143
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds142
Rotat_Bonds42
Unbranched_Chain10
Chiral_Centers0
ONatoms12
HB_Donor6
HB_Acceptor2
OpenEye_HB_Donors14
OpenEye_HB_Acceptors2
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP6.24
logP1.9603
PSA210.12
MR234.474
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol970.62251
PM7_Total_Energy_ev-9189.08556
PM7_Electronic_Energy_ev-118060.92514
PM7_Dipole_Debye26.2988
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-18.233
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang860.27
PM7_COSMO_Volue_cubic_ang1158.61
PM7_Electron_Affinity_ev0.575
PM7_Ionization_Energy_ev-6.258
PM7_Energy_Gap_ev6.258
PM7_Global_Hardness_ev3.129
PM7_Global_Softness_ev0.31959092361776925
PM7_Chemical_Potential_ev-4.598
PM7_Electronigativity_ev4.598
PM7_Back_Donation_Energy_ev-0.78225
PM7_Electrophilicity_ev3.3783323745605625
OPENEYE_Namebis(3-azaniumylpropyl)-[2-[5-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-[(~{Z})-non-3-enoxy]phosphoryl]oxypentoxy-[(~{Z})-non-3-enoxy]phosphoryl]ethyl]ammonium
SMILESC(=CCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCC=CCCCCC)CCCCC
Canonical_SMILESCCCCC/C=CCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCC/C=CCCCCC
InChI1/C39H84N6O6P2/c1-3-5-7-9-11-13-16-34-48-52(46,38-32-44(28-20-24-40)29-21-25-41)50-36-18-15-19-37-51-53(47,49-35-17-14-12-10-8-6-4-2)39-33-45(30-22-26-42)31-23-27-43/h11-14H,3-10,15-43H2,1-2H3/p+6/fC39H90N6O6P2/h40-45H/q+6
InChI_3D1S/C39H84N6O6P2/c1-3-5-7-9-11-13-16-34-48-52(46,38-32-44(28-20-24-40)29-21-25-41)50-36-18-15-19-37-51-53(47,49-35-17-14-12-10-8-6-4-2)39-33-45(30-22-26-42)31-23-27-43/h11-14H,3-10,15-43H2,1-2H3/p+6/b13-11-,14-12-/t52-,53+
AuxInfo1/1/N:5,6,11,12,15,16,13,14,7,8,1,2,3,4,17,9,10,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(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)(50,51)(52,53)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2;s3;s4;s5;s6;s7;s8;s11s13;s12s14;;s17;s17;;;;;s20;s21;s22;s23;s20;s21;s22;s23;;;s9;s10;s18;s19;s32;s33;s24;s25;s26;s27;s28s29s32;s30s31s33;;;s34;s35;s36;s37;s38d46s48s50;s39d47s49s51;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;s41;s41;s42;s42;s43;s43;s40;s41;s42;s43;s44;s45;/rC:;11.4282,-3.7942,0;-.5,-.866,0;10.4282,-3.7942,0;-2.5,4.3301,0;13.9282,-8.1244,0;-.5,.866,0;11.9282,-4.6603,0;0,-1.7321,0;9.9282,-2.9282,0;-2,3.4641,0;13.4282,-7.2583,0;-1,1.7321,0;12.4282,-5.5263,0;-1.5,2.5981,0;12.9282,-6.3923,0;4.9641,-2.3301,0;4.0981,-2.8301,0;5.8301,-1.8301,0;-2.0981,-4.0981,0;-.0981,-7.5622,0;12.0263,-.5622,0;12.7583,2.1699,0;-2.5981,-3.2321,0;.4019,-8.4282,0;12.5263,-1.4282,0;13.6244,2.6699,0;-1.5981,-4.9641,0;-.5981,-6.6962,0;11.5263,.3038,0;11.8923,1.6699,0;-.2321,-5.3301,0;10.1603,.6699,0;.5,-2.5981,0;9.4282,-2.0622,0;3.2321,-3.3301,0;6.6962,-1.3301,0;.634,-4.8301,0;9.2942,.1699,0;-3.0981,-2.366,0;.9019,-9.2942,0;13.0263,-2.2942,0;14.4904,3.1699,0;-1.0981,-5.8301,0;11.0263,1.1699,0;2,-5.1962,0;7.9282,.5359,0;1,-3.4641,0;8.9282,-1.1962,0;2.366,-3.8301,0;7.5622,-.8301,0;1.5,-4.3301,0;8.4282,-.3301,0;.5,0,0;11.6782,-3.3612,0;-1,-.866,0;10.1782,-4.2272,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;13.4952,-8.3744,0;14.3612,-7.8744,0;14.1782,-8.5574,0;-.933,.616,0;-.067,1.116,0;11.4952,-4.9103,0;12.3612,-4.4103,0;-.433,-1.9821,0;.433,-1.4821,0;10.3612,-2.6782,0;9.4952,-3.1782,0;-1.567,3.7141,0;-2.433,3.2141,0;13.8612,-7.0083,0;12.9952,-7.5083,0;-1.433,1.4821,0;-.567,1.9821,0;11.9952,-5.7763,0;12.8612,-5.2763,0;-1.067,2.8481,0;-1.933,2.3481,0;13.3612,-6.1423,0;12.4952,-6.6423,0;5.2141,-2.7631,0;4.7141,-1.8971,0;3.8481,-2.3971,0;4.3481,-3.2631,0;6.0801,-2.2631,0;5.5801,-1.3971,0;-2.5311,-4.3481,0;-1.6651,-3.8481,0;.3349,-7.3122,0;-.5311,-7.8122,0;12.4593,-.3122,0;11.5933,-.8122,0;12.5083,2.6029,0;13.0083,1.7369,0;-3.0311,-3.4821,0;-2.1651,-2.9821,0;-.0311,-8.6782,0;.8349,-8.1782,0;12.0933,-1.6782,0;12.9593,-1.1782,0;13.8744,2.2369,0;13.3744,3.1029,0;-2.0311,-5.2141,0;-1.1651,-4.7141,0;-.1651,-6.4462,0;-1.0311,-6.9462,0;11.9593,.5538,0;11.0933,.0538,0;11.6423,2.1029,0;12.1423,1.2369,0;-.4821,-4.8971,0;.0179,-5.7631,0;10.4103,.2369,0;9.9103,1.1029,0;.067,-2.8481,0;.933,-2.3481,0;9.8612,-1.8122,0;8.9952,-2.3122,0;2.9821,-2.8971,0;3.4821,-3.7631,0;6.9462,-1.7631,0;6.4462,-.8971,0;.884,-5.2631,0;.384,-4.3971,0;9.0442,.6029,0;9.5442,-.2631,0;-3.5311,-2.616,0;-2.6651,-2.116,0;.4689,-9.5442,0;1.3349,-9.0442,0;12.5933,-2.5442,0;13.4593,-2.0442,0;14.7404,2.7369,0;14.2404,3.6029,0;-3.3481,-1.933,0;1.1519,-9.7272,0;13.2763,-2.7272,0;14.9234,3.4199,0;-1.5311,-6.0801,0;10.7763,1.6029,0;
DuplicatesCHEMBL5197987_m2_s0_p7;CHEMBL5222416_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197987_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197987_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197987_m2_s0_p7.sdf