CompChem-Database: details for selected entry

ChEBI184402_s0 (99130)

FormulaC50H95NO11S
MW918.36
InChIKeyPUKCSTQGOYUVRY-DYPHYKPJNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds158
Rotat_Bonds50
Unbranched_Chain25
Chiral_Centers7
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP12.75
logP12.363
PSA200.46
MR260.842
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-618.06975
PM7_Total_Energy_ev-11038.85716
PM7_Electronic_Energy_ev-135292.39313
PM7_Dipole_Debye6.7006
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.665
PM7_LUMO_Energy_ev-0.265
PM7_COSMO_Area_square_ang1025.82
PM7_COSMO_Volue_cubic_ang1281.89
PM7_Electron_Affinity_ev0.265
PM7_Ionization_Energy_ev9.665
PM7_Energy_Gap_ev9.4
PM7_Global_Hardness_ev4.7
PM7_Global_Softness_ev0.2127659574468085
PM7_Chemical_Potential_ev-4.965
PM7_Electronigativity_ev4.965
PM7_Back_Donation_Energy_ev-1.175
PM7_Electrophilicity_ev2.622470744680851
OPENEYE_Name[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(~{E},2~{S},3~{R})-2-[[(~{Z})-hexacos-17-enoyl]amino]-3-hydroxy-octadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] hydrogen sulfate
SMILESC(=CCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCCC/C=CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)O
InChI1/C50H95NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-60-50-48(56)49(62-63(57,58)59)47(55)45(41-52)61-50/h17-18,37,39,43-45,47-50,52-53,55-56H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)(H,57,58,59)/f/h51,57H
InChI_3D1S/C50H95NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(54)51-43(44(53)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-60-50-48(56)49(62-63(57,58)59)47(55)45(41-52)61-50/h17-18,37,39,43-45,47-50,52-53,55-56H,3-16,19-36,38,40-42H2,1-2H3,(H,51,54)(H,57,58,59)/b18-17-,39-37+/t43-,44+,45+,47-,48+,49-,50+/m0/s1
AuxInfo1/1/N:11,12,18,19,24,25,30,31,32,36,26,40,20,44,13,42,1,2,14,21,27,33,37,41,45,47,38,46,34,43,28,39,22,35,15,29,3,23,4,16,17,48,50,49,9,5,7,8,6,10,51,58,59,52,56,57,53,54,60,62,55,61,63/E:(57,58,59)/F:11,12,18,19,24,25,30,31,32,36,26,40,20,44,13,42,1,2,14,21,27,33,37,41,45,47,38,46,34,43,28,39,22,35,15,29,3,23,4,16,17,48,50,49,9,5,7,8,6,10,51,58,59,52,56,57,60,53,54,62,55,61,63/E:(58,59)/CRV:63.6/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s6;s6;s7;s8;;;s1;s2;s3;s5;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26s30;s27;s28;s29;s31;s33;s34;s35;s36;s37;s38;s39;s40s42;s41;s43;s45s46;;s4;s48s49;s5s50;d5;;;s9s10;s7;s8;s17;s49;;s6;s10s48;d53d54s60s61;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;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;s50;s51;s56;s57;s58;s59;s60;/rC:18.7948,-1.9051,0;18.0262,-2.5449,0;3.5816,6.3642,0;2.5961,6.1944,0;3.0128,2.9865,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;17.4366,5.9787,0;8.0758,18.5626,0;18.625,-.9196,0;17.0879,-2.1992,0;3.9273,7.3025,0;3.9511,2.6408,0;-1.4725,3.1448,0;17.6064,4.9933,0;7.7301,17.6243,0;18.4552,.0658,0;16.1495,-1.8535,0;4.273,8.2409,0;4.8894,2.2951,0;17.7761,4.0078,0;7.3844,16.6859,0;18.2854,1.0513,0;15.2112,-1.5078,0;4.6187,9.1792,0;5.8278,1.9494,0;17.9459,3.0223,0;7.0387,15.7476,0;18.1157,2.0368,0;14.2728,-1.162,0;4.9644,10.1175,0;6.7661,1.6037,0;6.693,14.8092,0;13.3345,-.8163,0;5.3101,11.0559,0;7.7045,1.258,0;6.3473,13.8709,0;12.3962,-.4706,0;5.6558,11.9942,0;8.6428,.9122,0;6.0016,12.9326,0;11.4578,-.1249,0;9.5811,.5665,0;10.5195,.2208,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;2.843,3.972,0;2.2442,2.3468,0;2.5323,-1.4663,0;.999,-2.7504,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.312,5.6018,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.2132,2.441,0;1.7656,-2.1083,0;19.2639,-2.078,0;18.1111,-3.0376,0;3.9014,5.9799,0;2.2762,6.5787,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;16.9438,5.8939,0;17.9293,6.0636,0;17.3517,6.4715,0;7.6067,18.7354,0;8.545,18.3897,0;8.2487,19.0318,0;18.1322,-1.0045,0;19.1177,-.8348,0;17.2607,-1.73,0;16.915,-2.6684,0;3.4581,7.4754,0;4.3964,7.1297,0;3.7782,2.1716,0;4.124,3.11,0;-1.9417,2.9719,0;-1.0033,3.3177,0;18.0991,5.0781,0;17.1136,4.9084,0;8.1993,17.4514,0;7.261,17.7971,0;17.9625,-.019,0;18.948,.1507,0;16.3224,-1.3843,0;15.9767,-2.3226,0;3.8038,8.4137,0;4.7422,8.068,0;4.7166,1.8259,0;5.0623,2.7643,0;18.2689,4.0927,0;17.2834,3.9229,0;7.8536,16.5131,0;6.9152,16.8588,0;17.7927,.9664,0;18.7782,1.1362,0;15.384,-1.0386,0;15.0383,-1.9769,0;4.1495,9.3521,0;5.0879,9.0063,0;5.6549,1.4802,0;6.0006,2.4186,0;18.4386,3.1072,0;17.4532,2.9374,0;7.5079,15.5747,0;6.5695,15.9204,0;17.6229,1.9519,0;18.6084,2.1217,0;14.4457,-.6929,0;14.1,-1.6312,0;4.4952,10.2904,0;5.4336,9.9447,0;6.5933,1.1345,0;6.939,2.0728,0;7.1622,14.6364,0;6.2238,14.9821,0;13.5074,-.3472,0;13.1616,-1.2855,0;4.841,11.2287,0;5.7793,10.883,0;7.5316,.7888,0;7.8773,1.7271,0;6.8164,13.698,0;5.8781,14.0437,0;12.569,-.0014,0;12.2233,-.9398,0;5.1867,12.1671,0;6.125,11.8214,0;8.4699,.4431,0;8.8157,1.3814,0;6.4707,12.7597,0;5.5324,13.1054,0;11.6307,.3443,0;11.285,-.5941,0;9.4083,.0974,0;9.754,1.0357,0;10.6923,.69,0;10.3466,-.2484,0;1.0898,3.5522,0;2.0281,3.2065,0;2.7195,5.0832,0;1.4355,4.4906,0;3.2273,4.2919,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.2271,6.0945,0;2.9002,-2.7887,0;
DuplicatesChEBI184402_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184402_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184402_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184402_s0.sdf