CompChem-Database: details for selected entry

DB13615_m1_s0 (11389)

FormulaC59H108N6O19P
MW1236.51
InChIKeyZVLWUMPAHCEZAW-FGROYVNWNA-M
Entry_Date2023-09-01
Net_Charge-1
Number_Atoms194
Number_Heavy_Atoms85
Number_Rings0
Number_Bonds193
Rotat_Bonds67
Unbranched_Chain15
Chiral_Centers9
ONatoms25
HB_Donor10
HB_Acceptor14
OpenEye_HB_Donors10
OpenEye_HB_Acceptors15
Lipinski_HB_Donors9
Lipinski_HB_Acceptors25
Lipinski_Violations4
XLogP30
XLogP7.02
logP8.2597
PSA393.75
MR322.979
ABS0.11
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1142.52982
PM7_Total_Energy_ev-15620.44375
PM7_Electronic_Energy_ev-267989.39481
PM7_Dipole_Debye18.98941
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.341
PM7_LUMO_Energy_ev1.258
PM7_COSMO_Area_square_ang1001.56
PM7_COSMO_Volue_cubic_ang1629.67
PM7_Electron_Affinity_ev-1.258
PM7_Ionization_Energy_ev6.341
PM7_Energy_Gap_ev7.599
PM7_Global_Hardness_ev3.7995
PM7_Global_Softness_ev0.26319252533228055
PM7_Chemical_Potential_ev-2.5415
PM7_Electronigativity_ev2.5415
PM7_Back_Donation_Energy_ev-0.949875
PM7_Electrophilicity_ev0.8500095078299776
OPENEYE_Name2-[[(2~{S})-2-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(1~{R},2~{R},3~{R})-1-[(1~{S})-1-acetamido-2-oxo-ethyl]-2,3,4-trihydroxy-butoxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]propanoyl]amino]ethyl [(2~{R})-2,3-di(hexadecanoyloxy)propyl] phosphate
SMILESC(=O)C(C(C(C(CO)O)O)OC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)NC(C(=O)NCCOP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C)C)C)NC(=O)C
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]([C@@H]([C@@H](CO)O)O)[C@H](NC(=O)C)C=O)C)C)C)O)COC(=O)CCCCCCCCCCCCCCC
InChI1/C59H109N6O19P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-52(71)80-41-47(84-53(72)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-82-85(78,79)81-38-37-61-57(75)43(3)62-51(70)36-35-48(56(60)74)65-58(76)44(4)63-59(77)45(5)83-55(54(73)50(69)40-67)49(39-66)64-46(6)68/h39,43-45,47-50,54-55,67,69,73H,7-38,40-42H2,1-6H3,(H2,60,74)(H,61,75)(H,62,70)(H,63,77)(H,64,68)(H,65,76)(H,78,79)/p-1/fC59H108N6O19P/h61-65H,60H2/q-1
InChI_3D1S/C59H109N6O19P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-52(71)80-41-47(84-53(72)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)42-82-85(78,79)81-38-37-61-57(75)43(3)62-51(70)36-35-48(56(60)74)65-58(76)44(4)63-59(77)45(5)83-55(54(73)50(69)40-67)49(39-66)64-46(6)68/h39,43-45,47-50,54-55,67,69,73H,7-38,40-42H2,1-6H3,(H2,60,74)(H,61,75)(H,62,70)(H,63,77)(H,64,68)(H,65,76)(H,78,79)/t43-,44-,45+,47+,48+,49+,50+,54+,55+/m0/s1
AuxInfo1/1/N:11,12,13,14,15,10,19,20,24,25,28,29,32,33,36,37,40,41,44,45,42,43,38,39,34,35,30,31,26,27,22,23,17,18,21,16,46,47,1,48,49,50,53,54,55,2,57,52,51,56,3,8,9,59,58,4,5,6,7,60,61,63,65,62,64,67,77,68,78,69,74,75,79,70,71,72,73,66,76,80,82,83,84,81,85/E:(78,79)/F:m/E:m/rA:193cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNO-OOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;;;;;;s3;s8;s9;s11;s12;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s42;s41s43;;s46;;;;s1;s4s21;s5s13;s6s14;s7s15;s48;s49s50;s51;s56s58;s4;s5s46;s2s51;s3s53;s6s52;s7s54;;d1;d2;d3;d4;d5;d6;d7;d8;d9;;s48;s56;s59;s8s49;s9s57;s47;s50;s55s58;s66d76s82s83;s1;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s60;s61;s62;s63;s64;s65;s77;s78;s79;/rC:;-1.366,.634,0;7.3301,.5,0;5.2321,-1.866,0;9.5622,-.366,0;3.2321,-.134,0;1.2321,-1.866,0;16.0622,7.4282,0;13.1962,7.1962,0;-2.2321,1.134,0;23.5622,20.4186,0;.2058,14.6962,0;8.5622,1.366,0;1.866,-.5,0;.2321,-3.5981,0;6.4641,0,0;16.5622,8.2942,0;12.3301,7.6962,0;23.0622,19.5526,0;1.0718,14.1962,0;5.5981,-.5,0;17.0622,9.1603,0;11.4641,8.1962,0;22.5622,18.6865,0;1.9378,13.6962,0;17.5622,10.0263,0;10.5981,8.6962,0;22.0622,17.8205,0;2.8038,13.1962,0;18.0622,10.8923,0;9.7321,9.1962,0;21.5622,16.9545,0;3.6699,12.6962,0;18.5622,11.7583,0;8.866,9.6962,0;21.0622,16.0885,0;4.5359,12.1962,0;19.0622,12.6244,0;8,10.1962,0;20.5622,15.2224,0;5.4019,11.6962,0;19.5622,13.4904,0;7.134,10.6962,0;20.0622,14.3564,0;6.268,11.1962,0;11.0622,.5,0;11.5622,1.366,0;-2.5,-4.3301,0;14.5622,6.5622,0;13.5622,4.8301,0;-.5,-.866,0;4.7321,-1,0;9.0622,.5,0;2.7321,-1,0;.7321,-2.7321,0;-2,-3.4641,0;14.0622,5.6962,0;-1,-1.7321,0;-1.5,-2.5981,0;4.7321,-2.7321,0;10.5622,-.366,0;-1.366,-.366,0;8.1962,0,0;4.2321,-.134,0;2.2321,-1.866,0;11.6962,3.5981,0;1,0,0;-.5,1.134,0;7.3301,1.5,0;6.2321,-1.866,0;9.0622,-1.2321,0;2.7321,.7321,0;.7321,-1,0;16.5622,6.5622,0;14.0622,7.6962,0;13.4282,2.5981,0;-3,-5.1962,0;-1.134,-3.9641,0;-2.366,-2.0981,0;15.0622,7.4282,0;13.1962,6.1962,0;12.0622,2.2321,0;13.0622,3.9641,0;-.134,-2.2321,0;12.5622,3.0981,0;-.25,.433,0;-1.9821,1.567,0;-2.6651,1.384,0;-2.4821,.701,0;23.1292,20.6686,0;23.9952,20.1686,0;23.8122,20.8516,0;-.0442,14.2631,0;.4558,15.1292,0;-.2272,14.9462,0;8.1292,1.116,0;8.9952,1.616,0;8.3122,1.799,0;2.116,-.067,0;1.616,-.933,0;1.433,-.25,0;.6651,-3.8481,0;-.201,-3.3481,0;-.0179,-4.0311,0;6.2141,.433,0;6.7141,-.433,0;16.9952,8.0442,0;16.1292,8.5442,0;12.5801,8.1292,0;12.0801,7.2631,0;23.4952,19.3026,0;22.6292,19.8026,0;1.3218,14.6292,0;.8218,13.7631,0;5.3481,-.067,0;5.8481,-.933,0;17.4952,8.9103,0;16.6292,9.4103,0;11.7141,8.6292,0;11.2141,7.7631,0;22.9952,18.4365,0;22.1292,18.9365,0;2.1878,14.1292,0;1.6878,13.2631,0;17.9952,9.7763,0;17.1292,10.2763,0;10.3481,8.2631,0;10.8481,9.1292,0;22.4952,17.5705,0;21.6292,18.0705,0;3.0538,13.6292,0;2.5538,12.7631,0;18.4952,10.6423,0;17.6292,11.1423,0;9.4821,8.7631,0;9.9821,9.6292,0;21.9952,16.7045,0;21.1292,17.2045,0;3.9199,13.1292,0;3.4199,12.2631,0;18.9952,11.5083,0;18.1292,12.0083,0;8.616,9.2631,0;9.116,10.1292,0;21.4952,15.8385,0;20.6292,16.3385,0;4.7859,12.6292,0;4.2859,11.7631,0;19.4952,12.3744,0;18.6292,12.8744,0;7.75,9.7631,0;8.25,10.6292,0;20.9952,14.9724,0;20.1292,15.4724,0;5.6519,12.1292,0;5.1519,11.2631,0;19.1292,13.7404,0;19.9952,13.2404,0;6.884,10.2631,0;7.384,11.1292,0;20.4952,14.1064,0;19.6292,14.6064,0;6.518,11.6292,0;6.018,10.7631,0;10.6292,.75,0;11.4952,.25,0;11.9952,1.116,0;11.1292,1.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;14.9952,6.3122,0;14.1292,6.8122,0;13.1292,5.0801,0;13.9952,4.5801,0;-.067,-1.116,0;4.299,-1.25,0;9.4952,.75,0;3.1651,-1.25,0;1.1651,-2.9821,0;-2.433,-3.2141,0;14.4952,5.4462,0;-1.433,-1.4821,0;-1.067,-2.8481,0;4.2321,-2.7321,0;4.9821,-3.1651,0;10.8122,-.799,0;-1.799,-.616,0;8.1962,-.5,0;4.4821,.299,0;2.4821,-2.299,0;-3.5,-5.1962,0;-1.134,-4.4641,0;-2.799,-2.3481,0;
DuplicatesDB13615_m1_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13615_m1_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13615_m1_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13615_m1_s0.sdf