CompChem-Database: details for selected entry

CHEMBL5198205_m2_s0_p0 (2541126)

FormulaC39H84N6O6P2
MW795.08
InChIKeyLPAHROLFVSYVNK-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds136
Rotat_Bonds42
Unbranched_Chain11
Chiral_Centers0
ONatoms12
HB_Donor4
HB_Acceptor2
OpenEye_HB_Donors8
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP6.24
logP10.4629
PSA201.24
MR226.928
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-396.28135
PM7_Total_Energy_ev-9168.13903
PM7_Electronic_Energy_ev-125839.51525
PM7_Dipole_Debye9.36777
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.634
PM7_LUMO_Energy_ev-0.211
PM7_COSMO_Area_square_ang790.54
PM7_COSMO_Volue_cubic_ang1127.57
PM7_Electron_Affinity_ev0.211
PM7_Ionization_Energy_ev8.634
PM7_Energy_Gap_ev8.423
PM7_Global_Hardness_ev4.2115
PM7_Global_Softness_ev0.23744509082274723
PM7_Chemical_Potential_ev-4.4225
PM7_Electronigativity_ev4.4225
PM7_Back_Donation_Energy_ev-1.052875
PM7_Electrophilicity_ev2.32203564644426
OPENEYE_Name~{N}'-(3-aminopropyl)-~{N}'-[2-[3-[2-[bis(3-aminopropyl)amino]ethyl-[(~{Z})-dec-4-enoxy]phosphoryl]oxypropoxy-[(~{Z})-dec-4-enoxy]phosphoryl]ethyl]propane-1,3-diamine
SMILESC(=CCCCOP(=O)(CCN(CCCN)CCCN)OCCCOP(=O)(CCN(CCCN)CCCN)OCCCC=CCCCCC)CCCCC
Canonical_SMILESNCCCN(CC[P@@](=O)(OCCC/C=CCCCCC)OCCCO[P@@](=O)(CCN(CCCN)CCCN)OCCC/C=CCCCCC)CCCN
InChI1/C39H84N6O6P2/c1-3-5-7-9-11-13-15-17-34-48-52(46,38-32-44(28-19-24-40)29-20-25-41)50-36-23-37-51-53(47,39-33-45(30-21-26-42)31-22-27-43)49-35-18-16-14-12-10-8-6-4-2/h11-14H,3-10,15-43H2,1-2H3
InChI_3D1S/C39H84N6O6P2/c1-3-5-7-9-11-13-15-17-34-48-52(46,38-32-44(28-19-24-40)29-20-25-41)50-36-23-37-51-53(47,39-33-45(30-21-26-42)31-22-27-43)49-35-18-16-14-12-10-8-6-4-2/h11-14H,3-10,15-43H2,1-2H3/b13-11-,14-12-/t52-,53-/m1/s1
AuxInfo1/0/N:5,6,11,12,17,18,13,14,7,8,1,2,3,4,9,10,15,16,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)(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)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;;;;;;s19;s20;s21;s22;s19;s20;s21;s22;;;s15;s16;s23;s23;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;/rC:;10.6962,-6.5263,0;-.5,-.866,0;9.6962,-6.5263,0;-2.5,4.3301,0;13.1962,-10.8564,0;-.5,.866,0;11.1962,-7.3923,0;0,-1.7321,0;9.1962,-5.6603,0;-2,3.4641,0;12.6962,-9.9904,0;-1,1.7321,0;11.6962,-8.2583,0;.5,-2.5981,0;8.6962,-4.7942,0;-1.5,2.5981,0;12.1962,-9.1244,0;2.5,-9.5263,0;5.5,-7.7942,0;11.5263,-1.6962,0;9.7942,1.3038,0;4.5981,-3.6962,0;2,-10.3923,0;6.5,-7.7942,0;12.3923,-2.1962,0;9.7942,2.3038,0;3,-8.6603,0;4.5,-7.7942,0;10.6603,-1.1962,0;9.7942,.3038,0;3,-6.9282,0;8.9282,-1.1962,0;1,-3.4641,0;8.1962,-3.9282,0;3.7321,-4.1962,0;5.4641,-3.1962,0;2.5,-6.0622,0;8.0622,-1.6962,0;1.5,-11.2583,0;7.5,-7.7942,0;13.2583,-2.6962,0;9.7942,3.3038,0;3.5,-7.7942,0;9.7942,-.6962,0;1.134,-5.6962,0;6.6962,-1.3301,0;1.5,-4.3301,0;7.6962,-3.0622,0;2.866,-4.6962,0;6.3301,-2.6962,0;2,-5.1962,0;7.1962,-2.1962,0;.5,0,0;10.9462,-6.0933,0;-1,-.866,0;9.4462,-6.9593,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;12.7631,-11.1064,0;13.6292,-10.6064,0;13.4462,-11.2894,0;-.933,.616,0;-.067,1.116,0;10.7631,-7.6423,0;11.6292,-7.1423,0;-.433,-1.9821,0;.433,-1.4821,0;9.6292,-5.4103,0;8.7631,-5.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;13.1292,-9.7404,0;12.2631,-10.2404,0;-1.433,1.4821,0;-.567,1.9821,0;11.2631,-8.5083,0;12.1292,-8.0083,0;.067,-2.8481,0;.933,-2.3481,0;9.1292,-4.5442,0;8.2631,-5.0442,0;-1.067,2.8481,0;-1.933,2.3481,0;12.6292,-8.8744,0;11.7631,-9.3744,0;2.933,-9.7763,0;2.067,-9.2763,0;5.5,-7.2942,0;5.5,-8.2942,0;11.7763,-1.2631,0;11.2763,-2.1292,0;9.2942,1.3038,0;10.2942,1.3038,0;4.8481,-4.1292,0;4.3481,-3.2631,0;1.567,-10.1423,0;2.433,-10.6423,0;6.5,-8.2942,0;6.5,-7.2942,0;12.1423,-2.6292,0;12.6423,-1.7631,0;10.2942,2.3038,0;9.2942,2.3038,0;3.433,-8.9103,0;2.567,-8.4103,0;4.5,-7.2942,0;4.5,-8.2942,0;10.9103,-.7631,0;10.4103,-1.6292,0;9.2942,.3038,0;10.2942,.3038,0;2.567,-7.1782,0;3.433,-6.6782,0;9.1782,-1.6292,0;8.6782,-.7631,0;.567,-3.7141,0;1.433,-3.2141,0;8.6292,-3.6782,0;7.7631,-4.1782,0;3.4821,-3.7631,0;3.9821,-4.6292,0;5.7141,-3.6292,0;5.2141,-2.7631,0;2.933,-5.8122,0;2.067,-6.3122,0;7.8122,-1.2631,0;8.3122,-2.1292,0;1,-11.2583,0;1.75,-11.6913,0;7.75,-7.3612,0;7.75,-8.2272,0;13.2583,-3.1962,0;13.6913,-2.4462,0;10.2272,3.5538,0;9.3612,3.5538,0;
DuplicatesCHEMBL5198205_m2_s0_p0;CHEMBL5222440_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198205_m2_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198205_m2_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198205_m2_s0_p0.sdf