CompChem-Database: details for selected entry

ChEBI185946_s0_p7 (100526)

FormulaC45H75NO12P
MW853.06
InChIKeyUFPATSMMJDLXQS-XEMCHLEWNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms136
Number_Heavy_Atoms59
Number_Rings2
Number_Bonds137
Rotat_Bonds40
Unbranched_Chain10
Chiral_Centers2
ONatoms13
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP7.64
logP9.7935
PSA209.39
MR234.576
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-718.80215
PM7_Total_Energy_ev-10453.0921
PM7_Electronic_Energy_ev-132634.92763
PM7_Dipole_Debye38.22222
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.066
PM7_LUMO_Energy_ev1.838
PM7_COSMO_Area_square_ang812.58
PM7_COSMO_Volue_cubic_ang1166.58
PM7_Electron_Affinity_ev-1.838
PM7_Ionization_Energy_ev6.066
PM7_Energy_Gap_ev7.904
PM7_Global_Hardness_ev3.952
PM7_Global_Softness_ev0.25303643724696356
PM7_Chemical_Potential_ev-2.114
PM7_Electronigativity_ev2.114
PM7_Back_Donation_Energy_ev-0.988
PM7_Electrophilicity_ev0.5654094129554655
OPENEYE_Name(2~{R})-2-azaniumyl-3-[[(2~{S})-3-[11-(3,4-dimethyl-5-propyl-2-furyl)undecanoyloxy]-2-[11-(3-methyl-5-propyl-2-furyl)undecanoyloxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESc1c(c(oc1CCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCC)C)C)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])C
Canonical_SMILESCCCc1cc(c(o1)CCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])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)/p-1/fC45H75NO12P/h46H/q-1
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)/p+1/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:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s46;/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;12.0458,11.6385,0;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;11.402,10.3793,0;13.2481,4.6704,0;12.6328,6.5734,0;11.0943,11.3308,0;12.9404,5.6219,0;10.7867,12.2823,0;14.8414,2.5581,0;12.5219,3.6662,0;12.788,10.9683,0;11.0659,8.1686,0;.5008,1.5426,0;21.6991,12.657,0;12.2551,12.6163,0;12.9689,8.784,0;13.5558,3.7189,0;11.989,5.3142,0;11.7097,9.4278,0;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;11.8778,10.5331,0;10.9263,10.2255,0;13.7239,4.8242,0;12.7724,4.5165,0;12.157,6.4195,0;13.1085,6.7272,0;10.6186,11.177,0;13.4162,5.7757,0;10.3109,12.1284,0;11.2624,12.4361,0;10.6328,12.758,0;
DuplicatesChEBI185946_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185946_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185946_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185946_s0_p7.sdf