CompChem-Database: details for selected entry

DB14099_s0 (11813)

FormulaC44H88NO8P
MW790.15
InChIKeyNRJAVPSFFCBXDT-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds142
Rotat_Bonds45
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP14.73
logP12.8042
PSA118.17
MR230.562
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-558.02917
PM7_Total_Energy_ev-9322.6748
PM7_Electronic_Energy_ev-113660.21097
PM7_Dipole_Debye17.26911
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.049
PM7_LUMO_Energy_ev-0.745
PM7_COSMO_Area_square_ang849.65
PM7_COSMO_Volue_cubic_ang1139.44
PM7_Electron_Affinity_ev0.745
PM7_Ionization_Energy_ev8.049
PM7_Energy_Gap_ev7.304
PM7_Global_Hardness_ev3.652
PM7_Global_Softness_ev0.2738225629791895
PM7_Chemical_Potential_ev-4.397
PM7_Electronigativity_ev4.397
PM7_Back_Donation_Energy_ev-0.913
PM7_Electrophilicity_ev2.6469891840087625
OPENEYE_Name[(2~{S})-2,3-di(octadecanoyloxy)propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3
InChI_3D1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m0/s1
AuxInfo1/0/N:3,4,5,6,7,10,11,14,15,18,19,22,23,26,27,30,31,34,35,38,39,36,37,32,33,28,29,24,25,20,21,16,17,12,13,8,9,40,41,42,43,44,1,2,45,47,48,46,49,50,52,53,51,54/E:(3,4,5)(48,49)/CRV:45+1,48-1/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s36;s35s37;;s40;;;s42s43;s5s6s7s40;;d1;d2;;s1s42;s2s44;s41;s43;s46d49s52s53;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s44;/rC:;-4,1.7321,0;-8.5,-14.7224,0;-21,1.732,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-.5,-.866,0;-5,1.7321,0;-8,-13.8564,0;-20,1.732,0;-1,-1.7321,0;-6,1.7321,0;-7.5,-12.9904,0;-19,1.732,0;-1.5,-2.5981,0;-7,1.7321,0;-7,-12.1244,0;-18,1.732,0;-2,-3.4641,0;-8,1.7321,0;-6.5,-11.2583,0;-17,1.732,0;-2.5,-4.3301,0;-9,1.7321,0;-6,-10.3923,0;-16,1.732,0;-3,-5.1962,0;-10,1.7321,0;-5.5,-9.5263,0;-15,1.732,0;-3.5,-6.0622,0;-11,1.7321,0;-5,-8.6603,0;-14,1.732,0;-4,-6.9282,0;-12,1.732,0;-4.5,-7.7942,0;-13,1.732,0;-2.5,6.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-3.5,2.5981,0;-3.5,3.866,0;-.5,.866,0;-3.5,.866,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-21,2.232,0;-21,1.232,0;-21.5,1.732,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-.067,-1.116,0;-.933,-.616,0;-5,2.2321,0;-5,1.2321,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-20,1.232,0;-20,2.232,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6,2.2321,0;-6,1.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-19,1.232,0;-19,2.232,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7,2.2321,0;-7,1.2321,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-18,1.232,0;-18,2.232,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-8,2.2321,0;-8,1.2321,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-17,1.232,0;-17,2.232,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-9,2.2321,0;-9,1.2321,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-16,1.232,0;-16,2.232,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-10,2.2321,0;-10,1.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-15,1.232,0;-15,2.232,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-11,2.2321,0;-11,1.2321,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-14,1.232,0;-14,2.232,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-12,2.232,0;-12,1.232,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-13,1.232,0;-13,2.232,0;-2,6.866,0;-3,6.866,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,.366,0;
DuplicatesDB14099_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14099_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14099_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14099_s0.sdf