CompChem-Database: details for selected entry

ChEBI185590_s0_p7 (100207)

FormulaC51H87NO12P
MW937.22
InChIKeyYGMQDGIEJHVJFN-LEFBWMJZNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms154
Number_Heavy_Atoms65
Number_Rings2
Number_Bonds155
Rotat_Bonds46
Unbranched_Chain12
Chiral_Centers2
ONatoms13
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP10.61
logP12.1341
PSA209.39
MR263.418
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-756.77865
PM7_Total_Energy_ev-11352.87577
PM7_Electronic_Energy_ev-160371.85948
PM7_Dipole_Debye42.50621
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.195
PM7_LUMO_Energy_ev1.904
PM7_COSMO_Area_square_ang836.67
PM7_COSMO_Volue_cubic_ang1291.76
PM7_Electron_Affinity_ev-1.904
PM7_Ionization_Energy_ev6.195
PM7_Energy_Gap_ev8.099
PM7_Global_Hardness_ev4.0495
PM7_Global_Softness_ev0.24694406716878628
PM7_Chemical_Potential_ev-2.1455
PM7_Electronigativity_ev2.1455
PM7_Back_Donation_Energy_ev-1.012375
PM7_Electrophilicity_ev0.5683627917026793
OPENEYE_Name(2~{R})-2-azaniumyl-3-[[(2~{S})-3-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]-2-[13-(3-methyl-5-pentyl-2-furyl)tridecanoyloxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESc1c(c(oc1CCCCC)CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])C
Canonical_SMILESCCCCCc1oc(c(c1)C)CCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCCCC
InChI1/C51H88NO12P/c1-6-8-24-30-43-36-40(3)46(62-43)31-26-20-16-12-10-11-13-19-23-29-35-50(54)63-44(38-60-65(57,58)61-39-45(52)51(55)56)37-59-49(53)34-28-22-18-15-14-17-21-27-33-48-42(5)41(4)47(64-48)32-25-9-7-2/h36,44-45H,6-35,37-39,52H2,1-5H3,(H,55,56)(H,57,58)/p-1/fC51H87NO12P/h52H/q-1
InChI_3D1S/C51H88NO12P/c1-6-8-24-30-43-36-40(3)46(62-43)31-26-20-16-12-10-11-13-19-23-29-35-50(54)63-44(38-60-65(57,58)61-39-45(52)51(55)56)37-59-49(53)34-28-22-18-15-14-17-21-27-33-48-42(5)41(4)47(64-48)32-25-9-7-2/h36,44-45H,6-35,37-39,52H2,1-5H3,(H,55,56)(H,57,58)/p+1/t44-,45+/m0/s1
AuxInfo1/1/N:15,16,12,13,14,23,24,31,32,45,46,41,44,42,43,37,38,39,40,33,34,35,36,25,27,26,28,29,30,17,18,19,20,21,22,1,48,49,47,2,3,4,5,51,50,6,7,8,9,10,11,52,53,54,55,59,56,60,61,64,63,57,62,58,65/E:(55,56)(57,58)/F:m/E:m/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s27;s26;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39s42;s40;s41;s44s45;;;;s11s47;s48s49;s50;d9;d10;d11;;s5s6;s7s8;s11;;s9s48;s10s51;s47;s49;d56s60s63s64;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s52;s52;/rC:;1.0015,0,0;12.0493,19.3227,0;12.6357,18.5108,0;-.3065,.9518,0;1.3133,.9518,0;11.0982,19.0139,0;12.0466,17.7008,0;15.4312,7.2344,0;13.6827,4.9517,0;18.1739,-.812,0;1.5883,-.8097,0;12.3597,20.2733,0;13.6356,18.5092,0;-3.8026,3.1375,0;7.0626,21.9658,0;-1.2577,1.2604,0;2.2648,1.2595,0;10.2911,19.6043,0;12.3543,16.7493,0;15.1235,8.1859,0;12.7312,4.644,0;-4.1112,2.1863,0;7.8697,21.3754,0;-2.2089,1.5691,0;3.2163,1.5672,0;9.484,20.1946,0;12.662,15.7978,0;14.8158,9.1374,0;11.7797,4.3363,0;-3.1601,1.8777,0;8.6768,20.785,0;4.1678,1.8749,0;12.9697,14.8463,0;14.5081,10.0889,0;10.8282,4.0286,0;5.1193,2.1825,0;13.2774,13.8948,0;14.2004,11.0403,0;9.8767,3.721,0;6.0707,2.4902,0;13.585,12.9433,0;13.8927,11.9918,0;8.9252,3.4133,0;7.0222,2.7979,0;7.9737,3.1056,0;16.9148,-.1682,0;15.0687,5.5407,0;15.684,3.6377,0;17.2225,-1.1197,0;15.3763,4.5892,0;17.5301,-2.0712,0;16.409,7.0251,0;13.8919,5.9295,0;18.3832,.1658,0;15.3479,1.4271,0;.5008,1.5426,0;11.092,18.0135,0;18.9161,-1.4822,0;17.2509,2.0424,0;14.761,6.4922,0;14.4249,4.2815,0;16.6071,.7833,0;15.9917,2.6862,0;16.2994,1.7347,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;11.8844,20.4285,0;12.835,20.1181,0;12.5149,20.7486,0;13.6349,18.0092,0;13.6364,19.0092,0;14.1356,18.5084,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;7.3578,22.3694,0;6.7674,21.5622,0;6.659,22.261,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;10.5863,20.0078,0;9.9959,19.2007,0;11.8786,16.5954,0;12.8301,16.9031,0;15.5992,8.3397,0;14.6477,8.032,0;12.5773,5.1198,0;12.885,4.1683,0;-4.2655,1.7107,0;-4.5868,2.3406,0;7.5745,20.9718,0;8.1649,21.779,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;9.7792,20.5982,0;9.1888,19.7911,0;12.1863,15.6439,0;13.1377,15.9516,0;15.2915,9.2912,0;14.34,8.9835,0;11.6258,4.8121,0;11.9335,3.8606,0;-3.0057,2.3533,0;-3.3144,1.4021,0;8.3816,20.3815,0;8.972,21.1886,0;4.3216,1.3991,0;4.0139,2.3506,0;12.4939,14.6925,0;13.4454,15.0001,0;14.9838,10.2427,0;14.0324,9.935,0;10.6743,4.5044,0;10.982,3.5529,0;5.2731,1.7068,0;4.9654,2.6583,0;12.8016,13.741,0;13.7531,14.0486,0;14.6762,11.1942,0;13.7247,10.8865,0;9.7229,4.1967,0;10.0305,3.2452,0;6.2246,2.0145,0;5.9169,2.966,0;13.1093,12.7895,0;14.0608,13.0972,0;14.3685,12.1457,0;13.417,11.838,0;8.7714,3.889,0;9.0791,2.9375,0;7.1761,2.3222,0;6.8684,3.2736,0;7.8199,3.5813,0;8.1276,2.6298,0;17.3905,-.0144,0;16.439,-.3221,0;15.5444,5.6945,0;14.5929,5.3869,0;15.2083,3.4839,0;16.1598,3.7916,0;16.7467,-1.2736,0;15.8521,4.743,0;17.0544,-2.2251,0;18.0059,-1.9174,0;17.684,-2.547,0;
DuplicatesChEBI185590_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185590_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185590_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185590_s0_p7.sdf