CompChem-Database: details for selected entry

ChEBI185946_s0_p0 (100525)

FormulaC45H76NO12P
MW854.07
InChIKeyUFPATSMMJDLXQS-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms59
Number_Rings2
Number_Bonds136
Rotat_Bonds40
Unbranched_Chain10
Chiral_Centers2
ONatoms13
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP7.6
logP11.2106
PSA207.77
MR233.319
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-673.67382
PM7_Total_Energy_ev-10464.4848
PM7_Electronic_Energy_ev-136098.06771
PM7_Dipole_Debye3.87954
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.382
PM7_LUMO_Energy_ev-0.749
PM7_COSMO_Area_square_ang795.53
PM7_COSMO_Volue_cubic_ang1165.07
PM7_Electron_Affinity_ev0.749
PM7_Ionization_Energy_ev8.382
PM7_Energy_Gap_ev7.633
PM7_Global_Hardness_ev3.8165
PM7_Global_Softness_ev0.26202017555351764
PM7_Chemical_Potential_ev-4.5655
PM7_Electronigativity_ev4.5655
PM7_Back_Donation_Energy_ev-0.954125
PM7_Electrophilicity_ev2.7307467902528493
OPENEYE_Name(2~{R})-2-amino-3-[[(2~{S})-3-[11-(3,4-dimethyl-5-propyl-2-furyl)undecanoyloxy]-2-[11-(3-methyl-5-propyl-2-furyl)undecanoyloxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESc1c(c(oc1CCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCC)C)C)COP(=O)(O)OCC(C(=O)O)N)C
Canonical_SMILESCCCc1cc(c(o1)CCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)N)O)COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCC)C
InChI1/C45H76NO12P/c1-6-24-37-30-34(3)40(56-37)26-20-16-12-8-11-15-19-23-29-44(48)57-38(32-54-59(51,52)55-33-39(46)45(49)50)31-53-43(47)28-22-18-14-10-9-13-17-21-27-42-36(5)35(4)41(58-42)25-7-2/h30,38-39H,6-29,31-33,46H2,1-5H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C45H76NO12P/c1-6-24-37-30-34(3)40(56-37)26-20-16-12-8-11-15-19-23-29-44(48)57-38(32-54-59(51,52)55-33-39(46)45(49)50)31-53-43(47)28-22-18-14-10-9-13-17-21-27-42-36(5)35(4)41(58-42)25-7-2/h30,38-39H,6-29,31-33,46H2,1-5H3,(H,49,50)(H,51,52)/t38-,39+/m0/s1
AuxInfo1/1/N:15,16,12,13,14,23,24,37,38,39,40,33,34,35,36,29,30,31,32,25,26,27,28,17,19,18,20,21,22,1,42,43,41,2,3,4,5,45,44,6,7,8,9,10,11,46,47,48,49,53,50,54,55,58,57,51,56,52,59/E:(49,50)(51,52)/F:15,16,12,13,14,23,24,37,38,39,40,33,34,35,36,29,30,31,32,25,26,27,28,17,19,18,20,21,22,1,42,43,41,2,3,4,5,45,44,6,7,8,9,10,11,46,47,48,53,49,54,50,55,58,57,51,56,52,59/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15s17;s16s19;s18;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s38;s36s37;;;;s11s41;s42s43;s44;d9;d10;d11;;s5s6;s7s8;s11;;s9s42;s10s45;s41;s43;d50s54s57s58;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;s45;s46;s46;s53;s54;/rC:;1.0015,0,0;23.3115,12.4826,0;22.9016,11.5688,0;-.3065,.9518,0;1.3133,.9518,0;22.5685,13.1518,0;21.9056,11.6739,0;14.5337,3.5096,0;11.7797,4.3363,0;9.4706,6.6018,0;1.5883,-.8097,0;24.29,12.689,0;23.4002,10.702,0;-3.1601,1.8777,0;22.8917,16.1343,0;-1.2577,1.2604,0;2.2648,1.2595,0;22.6763,14.146,0;21.2354,10.9317,0;15.2038,4.2518,0;10.8282,4.0286,0;-2.2089,1.5691,0;22.784,15.1402,0;3.2163,1.5672,0;20.5652,10.1895,0;15.874,4.994,0;9.8767,3.721,0;4.1678,1.8749,0;19.895,9.4473,0;16.5442,5.7362,0;8.9252,3.4133,0;5.1193,2.1825,0;19.2249,8.7051,0;17.2144,6.4784,0;7.9737,3.1056,0;6.0707,2.4902,0;18.5547,7.9628,0;17.8845,7.2206,0;7.0222,2.7979,0;10.1144,7.861,0;13.2481,4.6704,0;12.6328,6.5734,0;9.1629,7.5533,0;12.9404,5.6219,0;8.2114,7.2456,0;14.8414,2.5581,0;12.5219,3.6662,0;8.8004,5.8596,0;11.7097,9.4278,0;.5008,1.5426,0;21.6991,12.657,0;10.4485,6.3925,0;12.9689,8.784,0;13.5558,3.7189,0;11.989,5.3142,0;11.0659,8.1686,0;12.3251,7.5248,0;12.0174,8.4763,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;24.3932,12.1998,0;24.1867,13.1783,0;24.7792,12.7923,0;22.9668,10.4527,0;23.8336,10.9513,0;23.6495,10.2686,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;23.3888,16.0805,0;22.3946,16.1882,0;22.9456,16.6314,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;23.1733,14.0921,0;22.1792,14.1998,0;20.8643,11.2668,0;21.6065,10.5966,0;15.5749,3.9167,0;14.8327,4.5869,0;10.982,3.5529,0;10.6743,4.5044,0;-2.0546,2.0446,0;-2.3632,1.0935,0;22.2869,15.194,0;23.2811,15.0863,0;3.3701,1.0914,0;3.0624,2.0429,0;20.1941,10.5246,0;20.9363,9.8544,0;16.2451,4.6589,0;15.5029,5.3291,0;10.0305,3.2452,0;9.7229,4.1967,0;4.3216,1.3991,0;4.0139,2.3506,0;19.5239,9.7823,0;20.2661,9.1122,0;16.9153,5.4011,0;16.1731,6.0713,0;9.0791,2.9375,0;8.7714,3.889,0;5.2731,1.7068,0;4.9654,2.6583,0;18.8538,9.0401,0;19.596,8.37,0;17.5855,6.1433,0;16.8433,6.8135,0;8.1276,2.6298,0;7.8199,3.5813,0;5.9169,2.966,0;6.2246,2.0145,0;18.1836,8.2979,0;18.9258,7.6278,0;18.2556,6.8856,0;17.5134,7.5557,0;7.1761,2.3222,0;6.8684,3.2736,0;9.9606,8.3367,0;10.2683,7.3852,0;13.7239,4.8242,0;12.7724,4.5165,0;12.157,6.4195,0;13.1085,6.7272,0;9.0091,8.029,0;13.4162,5.7757,0;8.1068,6.7567,0;7.8403,7.5807,0;10.6023,5.9168,0;13.0735,9.2729,0;
DuplicatesChEBI185946_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185946_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185946_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185946_s0_p0.sdf