CompChem-Database: details for selected entry

DB00144_s0_p0 (50)

FormulaC42H82NO10P
MW792.08
InChIKeyTZCPCKNHXULUIY-SBINUIPMNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds135
Rotat_Bonds46
Unbranched_Chain17
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.9
logP12.2102
PSA181.49
MR223.053
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-671.28112
PM7_Total_Energy_ev-9588.33988
PM7_Electronic_Energy_ev-117054.14571
PM7_Dipole_Debye4.60542
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.23
PM7_LUMO_Energy_ev-0.626
PM7_COSMO_Area_square_ang806.45
PM7_COSMO_Volue_cubic_ang1124.68
PM7_Electron_Affinity_ev0.626
PM7_Ionization_Energy_ev10.23
PM7_Energy_Gap_ev9.604
PM7_Global_Hardness_ev4.802
PM7_Global_Softness_ev0.20824656393169513
PM7_Chemical_Potential_ev-5.428
PM7_Electronigativity_ev5.428
PM7_Back_Donation_Energy_ev-1.2005
PM7_Electrophilicity_ev3.0678034152436484
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2,3-di(octadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[P@@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1
AuxInfo1/1/N:4,5,8,9,12,13,16,17,20,21,24,25,28,29,32,33,36,37,34,35,30,31,26,27,22,23,18,19,14,15,10,11,6,7,39,40,38,42,41,1,2,3,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:4,5,8,9,12,13,16,17,20,21,24,25,28,29,32,33,36,37,34,35,30,31,26,27,22,23,18,19,14,15,10,11,6,7,39,40,38,42,41,1,2,3,43,44,45,48,46,49,47,50,53,52,51,54/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s34;s33s35;;;;s3s38;s39s40;s41;d1;d2;d3;;s3;;s1s39;s2s42;s38;s40;d47s49s52s53;s4;s4;s4;s5;s5;s5;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;s42;s43;s43;s48;s49;/rC:;-1.2321,2.5981,0;-1.0981,5.8301,0;-8.5,-14.7224,0;-15.9545,11.0981,0;-.5,-.866,0;-2.0981,3.0981,0;-8,-13.8564,0;-15.0885,10.5981,0;-1,-1.7321,0;-2.9641,3.5981,0;-7.5,-12.9904,0;-14.2224,10.0981,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-7,-12.1244,0;-13.3564,9.5981,0;-2,-3.4641,0;-4.6962,4.5981,0;-6.5,-11.2583,0;-12.4904,9.0981,0;-2.5,-4.3301,0;-5.5622,5.0981,0;-6,-10.3923,0;-11.6244,8.5981,0;-3,-5.1962,0;-6.4282,5.5981,0;-5.5,-9.5263,0;-10.7583,8.0981,0;-3.5,-6.0622,0;-7.2942,6.0981,0;-5,-8.6603,0;-9.8923,7.5981,0;-4,-6.9282,0;-8.1603,6.5981,0;-4.5,-7.7942,0;-9.0263,7.0981,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-1.2321,1.5981,0;-2.0981,5.8301,0;2.5,6.0622,0;-.5981,4.9641,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-16.2045,10.6651,0;-15.7045,11.5311,0;-16.3875,11.3481,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-14.8385,11.0311,0;-15.3385,10.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-13.9724,10.5311,0;-14.4724,9.6651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-13.1064,10.0311,0;-13.6064,9.1651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.4103,6.1651,0;-7.9103,7.0311,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-8.7763,7.5311,0;-9.2763,6.6651,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-.3481,7.1292,0;.933,2.3481,0;-1.8971,6.9462,0;-1.4641,7.6962,0;-.8481,4.5311,0;3.299,4.9462,0;
DuplicatesDB00144_s0_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00144_s0_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00144_s0_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00144_s0_p0.sdf