CompChem-Database: details for selected entry

CHEMBL5199779_m2 (2542775)

FormulaC30H38O2P
MW461.6
InChIKeySDNNCNYRBQDZMM-CZINCNKRNA-O
Entry_Date2023-10-01
Net_Charge1
Number_Atoms71
Number_Heavy_Atoms33
Number_Rings3
Number_Bonds73
Rotat_Bonds16
Unbranched_Chain11
Chiral_Centers0
ONatoms2
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations1
XLogP30
XLogP9.27
logP6.9661
PSA50.89
MR145.661
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol58.53253
PM7_Total_Energy_ev-4959.15035
PM7_Electronic_Energy_ev-43703.63369
PM7_Dipole_Debye19.25129
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.115
PM7_LUMO_Energy_ev-3.572
PM7_COSMO_Area_square_ang528.3
PM7_COSMO_Volue_cubic_ang610.74
PM7_Electron_Affinity_ev3.572
PM7_Ionization_Energy_ev12.115
PM7_Energy_Gap_ev8.543
PM7_Global_Hardness_ev4.2715
PM7_Global_Softness_ev0.23410979749502517
PM7_Chemical_Potential_ev-7.8435
PM7_Electronigativity_ev7.8435
PM7_Back_Donation_Energy_ev-1.067875
PM7_Electrophilicity_ev7.201274991220883
OPENEYE_Name11-carboxyundecyl(triphenyl)phosphonium
SMILESc1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCCC(=O)O
Canonical_SMILESOC(=O)CCCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1
InChI1/C30H37O2P/c31-30(32)25-17-6-4-2-1-3-5-7-18-26-33(27-19-11-8-12-20-27,28-21-13-9-14-22-28)29-23-15-10-16-24-29/h8-16,19-24H,1-7,17-18,25-26H2/p+1/fC30H38O2P/h31H/q+1
InChI_3D1S/C30H39O2P/c31-30(32)25-17-6-4-2-1-3-5-7-18-26-33(27-19-11-8-12-20-27,28-21-13-9-14-22-28)29-23-15-10-16-24-29/h8-16,19-24,33H,1-7,17-18,25-26H2,(H,31,32)
AuxInfo1/1/N:25,24,26,23,27,22,28,1,2,3,4,5,6,7,8,9,21,29,10,11,12,13,14,15,20,30,16,17,18,19,31,32,33/E:(8,9,10)(11,12,13,14,15,16)(19,20,21,22,23,24)(27,28,29)(31,32)/F:25,24,26,23,27,22,28,1,2,3,4,5,6,7,8,9,21,29,10,11,12,13,14,15,20,30,16,17,18,19,32,31,33/E:(8,9,10)(11,12,13,14,15,16)(19,20,21,22,23,24)(27,28,29)/CRV:32-1,33+1/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;d19;s19;s16s17s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,15.7604,0;0,14.7604,0;0,13.7604,0;0,12.7604,0;0,11.7604,0;0,10.7604,0;0,9.7604,0;0,8.7604,0;0,7.7604,0;0,6.7604,0;0,5.7604,0;0,4.7604,0;.866,16.2604,0;-.866,16.2604,0;0,3.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;.5,14.7604,0;-.5,14.7604,0;.5,13.7604,0;-.5,13.7604,0;.5,12.7604,0;-.5,12.7604,0;.5,11.7604,0;-.5,11.7604,0;.5,10.7604,0;-.5,10.7604,0;.5,9.7604,0;-.5,9.7604,0;.5,8.7604,0;-.5,8.7604,0;.5,7.7604,0;-.5,7.7604,0;.5,6.7604,0;-.5,6.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;-.866,16.7604,0;
DuplicatesCHEMBL5199779_m2;CHEMBL5222543
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199779_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199779_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199779_m2.sdf