CompChem-Database: details for selected entry

DB11318_s0_p0 (9112)

FormulaC50H74NO10P
MW880.11
InChIKeyRJCZACBLQGCNCW-CRAOSHPYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds135
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.19
logP12.643
PSA181.49
MR255.821
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-422.464
PM7_Total_Energy_ev-10454.89096
PM7_Electronic_Energy_ev-150549.46577
PM7_Dipole_Debye3.50769
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.449
PM7_LUMO_Energy_ev-0.547
PM7_COSMO_Area_square_ang771.19
PM7_COSMO_Volue_cubic_ang1199.66
PM7_Electron_Affinity_ev0.547
PM7_Ionization_Energy_ev9.449
PM7_Energy_Gap_ev8.902
PM7_Global_Hardness_ev4.451
PM7_Global_Softness_ev0.2246686137946529
PM7_Chemical_Potential_ev-4.998
PM7_Electronigativity_ev4.998
PM7_Back_Donation_Energy_ev-1.11275
PM7_Electrophilicity_ev2.806111435632442
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2,3-bis[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/f/h54,56H
InChI_3D1S/C50H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,46-47H,3-4,9-10,15-16,21-22,27-28,33-34,39-45,51H2,1-2H3,(H,54,55)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t46-,47+/m1/s1
AuxInfo1/1/N:28,29,40,41,21,22,17,18,36,37,13,14,9,10,32,33,5,6,1,2,30,31,3,4,7,8,34,35,11,12,15,16,38,39,19,20,23,24,42,43,44,45,47,48,46,50,49,25,26,27,51,52,53,54,56,55,57,58,61,60,59,62/E:(54,55)(56,57)/F:28,29,40,41,21,22,17,18,36,37,13,14,9,10,32,33,5,6,1,2,30,31,3,4,7,8,34,35,11,12,15,16,38,39,19,20,23,24,42,43,44,45,47,48,46,50,49,25,26,27,51,52,53,56,54,57,55,58,61,60,59,62/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;w17;w18;w19;w20;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s17;s14s18;s15s19;s16s20;s21s28;s22s29;s23;s24;s25s42;s26s43;;;;s27s46;s47s48;s49;d25;d26;d27;;s27;;s25s47;s26s50;s46;s48;d55s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s51;s56;s57;/rC:;-16.2583,7.6244,0;-1,1.7321,0;-14.5263,8.6244,0;-.5,-.866,0;-17.1244,8.1244,0;-.5,2.5981,0;-13.6603,8.1244,0;-2.5,-.866,0;-17.1244,10.1244,0;-1.5,4.3301,0;-11.9282,9.1244,0;-3,-1.7321,0;-17.9904,10.6244,0;-1,5.1962,0;-11.0622,8.6244,0;-5,-1.7321,0;-17.9904,12.6244,0;-2,6.9282,0;-9.3301,9.6244,0;-5.5,-2.5981,0;-18.8564,13.1244,0;-1.5,7.7942,0;-8.4641,9.1244,0;-3,10.3923,0;-5.866,10.6244,0;-8.5981,12.3564,0;-4.5,-4.3301,0;-18.8564,15.1244,0;-.5,.866,0;-15.3923,8.1244,0;-1.5,-.866,0;-17.1244,9.1244,0;-1,3.4641,0;-12.7942,8.6244,0;-4,-1.7321,0;-17.9904,11.6244,0;-1.5,6.0622,0;-10.1961,9.1244,0;-5,-3.4641,0;-18.8564,14.1244,0;-2,8.6603,0;-7.5981,9.6244,0;-2.5,9.5263,0;-6.732,10.1244,0;-8.232,13.7224,0;-4.5,11.2583,0;-5.5,12.9904,0;-9.0981,13.2224,0;-5,12.1244,0;-9.9641,12.7224,0;-2.5,11.2583,0;-5,10.1244,0;-9.0981,11.4904,0;-7,15.5885,0;-7.5981,12.3564,0;-5.634,15.2224,0;-4,10.3923,0;-5.866,11.6244,0;-7.366,14.2224,0;-6,13.8564,0;-6.5,14.7224,0;.5,0,0;-16.2583,7.1244,0;-1.5,1.7321,0;-14.5263,9.1244,0;-.25,-1.299,0;-17.5574,7.8744,0;0,2.5981,0;-13.6603,7.6244,0;-2.75,-.433,0;-16.6913,10.3744,0;-2,4.3301,0;-11.9282,9.6244,0;-2.75,-2.1651,0;-18.4234,10.3744,0;-.5,5.1962,0;-11.0622,8.1244,0;-5.25,-1.299,0;-17.5574,12.8744,0;-2.5,6.9282,0;-9.3301,10.1244,0;-6,-2.5981,0;-19.2894,12.8744,0;-1,7.7942,0;-8.4641,8.6244,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-18.3564,15.1244,0;-19.3564,15.1244,0;-18.8564,15.6244,0;-.933,.616,0;-.067,1.116,0;-15.6423,8.5574,0;-15.1423,7.6913,0;-1.5,-.366,0;-1.5,-1.366,0;-16.6244,9.1244,0;-17.6244,9.1244,0;-1.433,3.2141,0;-.567,3.7141,0;-13.0442,9.0574,0;-12.5442,8.1913,0;-4,-1.2321,0;-4,-2.2321,0;-17.4904,11.6244,0;-18.4904,11.6244,0;-1.933,5.8122,0;-1.067,6.3122,0;-10.4461,9.5574,0;-9.9461,8.6913,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-18.3564,14.1244,0;-19.3564,14.1244,0;-2.433,8.4103,0;-1.567,8.9103,0;-7.8481,10.0574,0;-7.3481,9.1913,0;-2.067,9.7763,0;-2.933,9.2763,0;-6.482,9.6913,0;-6.982,10.5574,0;-8.482,14.1555,0;-7.982,13.2894,0;-4.067,11.5083,0;-4.933,11.0083,0;-5.933,12.7404,0;-5.067,13.2404,0;-9.3481,13.6555,0;-4.567,12.3744,0;-9.9641,12.2224,0;-10.3971,12.9724,0;-7.3481,11.9234,0;-5.634,15.7224,0;
DuplicatesDB11318_s0_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11318_s0_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11318_s0_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11318_s0_p0.sdf