CompChem-Database: details for selected entry

ChEBI184367_s0_p7 (99099)

FormulaC48H81NO12P
MW895.14
InChIKeyITPUFEDSTAQTLP-WBMNPXGONA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms145
Number_Heavy_Atoms62
Number_Rings2
Number_Bonds146
Rotat_Bonds42
Unbranched_Chain10
Chiral_Centers2
ONatoms13
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP8.93
logP10.8821
PSA209.39
MR249.156
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-735.06676
PM7_Total_Energy_ev-10903.01563
PM7_Electronic_Energy_ev-150975.59244
PM7_Dipole_Debye35.05633
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.21
PM7_LUMO_Energy_ev2.008
PM7_COSMO_Area_square_ang837.03
PM7_COSMO_Volue_cubic_ang1215.76
PM7_Electron_Affinity_ev-2.008
PM7_Ionization_Energy_ev6.21
PM7_Energy_Gap_ev8.218
PM7_Global_Hardness_ev4.109
PM7_Global_Softness_ev0.2433682161109759
PM7_Chemical_Potential_ev-2.101
PM7_Electronigativity_ev2.101
PM7_Back_Donation_Energy_ev-1.02725
PM7_Electrophilicity_ev0.537138111462643
OPENEYE_Name(2~{R})-2-azaniumyl-3-[[(2~{S})-3-[9-(3,4-dimethyl-5-pentyl-2-furyl)nonanoyloxy]-2-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESc1(c(c(oc1CCCCC)CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C
Canonical_SMILESCCCCCc1oc(c(c1C)C)CCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCc1oc(c(c1C)C)CCCCC
InChI1/C48H82NO12P/c1-7-9-21-27-42-36(3)38(5)44(60-42)29-23-17-13-11-12-14-20-26-32-47(51)59-40(34-57-62(54,55)58-35-41(49)48(52)53)33-56-46(50)31-25-19-16-15-18-24-30-45-39(6)37(4)43(61-45)28-22-10-8-2/h40-41H,7-35,49H2,1-6H3,(H,52,53)(H,54,55)/p-1/fC48H81NO12P/h49H/q-1
InChI_3D1S/C48H82NO12P/c1-7-9-21-27-42-36(3)38(5)44(60-42)29-23-17-13-11-12-14-20-26-32-47(51)59-40(34-57-62(54,55)58-35-41(49)48(52)53)33-56-46(50)31-25-19-16-15-18-24-30-45-39(6)37(4)43(61-45)28-22-10-8-2/h40-41H,7-35,49H2,1-6H3,(H,52,53)(H,54,55)/p+1/t40-,41+/m0/s1
AuxInfo1/1/N:17,16,13,12,15,14,25,24,33,32,42,43,39,41,38,40,35,34,36,37,27,26,29,28,30,31,19,18,21,20,22,23,45,46,44,2,1,4,3,48,47,6,5,8,7,9,10,11,49,50,51,52,56,53,57,58,61,60,59,55,54,62/E:(52,53)(54,55)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25s27;s28;s29;s30;s31;s34;s35;s36s38;s37;s39;s41s42;;;;s11s44;s45s46;s47;d9;d10;d11;;s5s7;s6s8;s11;;s9s45;s10s48;s44;s46;d53s57s60s61;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;s48;s49;s49;s49;/rC:;7.3215,18.5633,0;1.0015,0,0;7.9079,17.7514,0;-.3065,.9518,0;6.3705,18.2544,0;1.3133,.9518,0;7.3189,16.9413,0;9.8767,3.721,0;10.7034,6.4749,0;18.0056,6.2088,0;-.5888,-.8082,0;7.632,19.5138,0;1.5883,-.8097,0;8.9079,17.7498,0;-3.8026,3.1375,0;2.3349,21.2063,0;-1.2577,1.2604,0;5.5634,18.8448,0;2.2648,1.2595,0;7.6266,15.9898,0;8.9252,3.4133,0;10.3957,7.4264,0;-4.1112,2.1863,0;3.142,20.616,0;-2.2089,1.5691,0;4.7562,19.4352,0;3.2163,1.5672,0;7.9343,15.0383,0;7.9737,3.1056,0;10.088,8.3779,0;-3.1601,1.8777,0;3.9491,20.0256,0;4.1678,1.8749,0;8.2419,14.0869,0;7.0222,2.7979,0;9.7804,9.3294,0;5.1193,2.1825,0;8.5496,13.1354,0;6.0707,2.4902,0;9.4727,10.2809,0;8.8573,12.1839,0;9.165,11.2324,0;16.7464,6.8526,0;11.0375,5.0065,0;12.9404,5.6219,0;17.6979,7.1603,0;11.989,5.3142,0;18.6494,7.468,0;10.6189,3.0508,0;10.0332,5.7327,0;17.3354,5.4666,0;14.5357,7.1887,0;.5008,1.5426,0;6.3642,17.2541,0;18.9834,5.9995,0;15.1511,5.2857,0;10.086,4.6988,0;11.6813,6.2657,0;15.7949,6.5449,0;13.8919,5.9295,0;14.8434,6.2372,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;7.1567,19.6691,0;8.1073,19.3586,0;7.7872,19.9891,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;8.9071,17.2498,0;8.9087,18.2498,0;9.4079,17.749,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;2.6301,21.6099,0;2.0397,20.8028,0;1.9313,21.5015,0;-1.412,.7848,0;-1.1034,1.736,0;5.8585,19.2484,0;5.2682,18.4412,0;2.1109,1.7352,0;2.4186,.7837,0;8.1023,16.1437,0;7.1508,15.836,0;9.0791,2.9375,0;8.7714,3.889,0;9.92,7.2726,0;10.8715,7.5803,0;-4.2655,1.7107,0;-4.5868,2.3406,0;2.8468,20.2124,0;3.4372,21.0195,0;-2.3632,1.0935,0;-2.0546,2.0446,0;5.0514,19.8388,0;4.461,19.0316,0;3.0624,2.0429,0;3.3701,1.0914,0;8.41,15.1922,0;7.4585,14.8845,0;8.1276,2.6298,0;7.8199,3.5813,0;9.6123,8.2241,0;10.5638,8.5318,0;-3.0057,2.3533,0;-3.3144,1.4021,0;3.6539,19.622,0;4.2443,20.4291,0;4.0139,2.3506,0;4.3216,1.3991,0;8.7177,14.2407,0;7.7662,13.933,0;7.1761,2.3222,0;6.8684,3.2736,0;9.3046,9.1756,0;10.2561,9.4833,0;4.9654,2.6583,0;5.2731,1.7068,0;9.0254,13.2892,0;8.0739,12.9815,0;6.2246,2.0145,0;5.9169,2.966,0;8.9969,10.1271,0;9.9484,10.4347,0;9.3331,12.3377,0;8.3816,12.03,0;8.6893,11.0785,0;9.6407,11.3862,0;16.9002,6.3768,0;16.5926,7.3283,0;11.1913,4.5307,0;10.8836,5.4822,0;12.7866,6.0976,0;13.0943,5.1461,0;17.544,7.636,0;12.1428,4.8384,0;18.4955,7.9437,0;18.8032,6.9922,0;19.1251,7.6218,0;
DuplicatesChEBI184367_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184367_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184367_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184367_s0_p7.sdf