CompChem-Database: details for selected entry

ChEBI184960_s0 (99646)

FormulaC42H79NO11S
MW806.15
InChIKeyNXJDPFSYOMFVES-CMAYKPFDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms55
Number_Rings1
Number_Bonds134
Rotat_Bonds42
Unbranched_Chain17
Chiral_Centers7
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP8.8
logP9.2422
PSA200.46
MR222.386
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-589.65387
PM7_Total_Energy_ev-9839.00976
PM7_Electronic_Energy_ev-140725.76976
PM7_Dipole_Debye7.19691
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.338
PM7_LUMO_Energy_ev-0.167
PM7_COSMO_Area_square_ang699.8
PM7_COSMO_Volue_cubic_ang1120.98
PM7_Electron_Affinity_ev0.167
PM7_Ionization_Energy_ev9.338
PM7_Energy_Gap_ev9.171
PM7_Global_Hardness_ev4.5855
PM7_Global_Softness_ev0.2180787264202377
PM7_Chemical_Potential_ev-4.7525
PM7_Electronigativity_ev4.7525
PM7_Back_Donation_Energy_ev-1.146375
PM7_Electrophilicity_ev2.462790998800567
OPENEYE_Name[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,5-dihydroxy-2-(hydroxymethyl)-6-[(~{E},2~{S},3~{R})-3-hydroxy-2-[[(~{Z})-octadec-9-enoyl]amino]octadec-4-enoxy]tetrahydropyran-4-yl] hydrogen sulfate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCC/C=CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)O
InChI1/C42H79NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h17-18,29,31,35-37,39-42,44-45,47-48H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/f/h43,49H
InChI_3D1S/C42H79NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h17-18,29,31,35-37,39-42,44-45,47-48H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b18-17-,31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1
AuxInfo1/1/N:11,12,18,19,24,25,30,31,33,35,27,37,21,39,14,38,2,1,36,13,34,20,28,26,22,32,15,29,3,23,4,16,17,40,42,41,9,5,7,8,6,10,43,50,51,44,48,49,45,46,52,54,47,53,55/E:(49,50,51)/F:11,12,18,19,24,25,30,31,33,35,27,37,21,39,14,38,2,1,36,13,34,20,28,26,22,32,15,29,3,23,4,16,17,40,42,41,9,5,7,8,6,10,43,50,51,44,48,49,52,45,46,54,47,53,55/E:(50,51)/CRV:55.6/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26s29;s27s30;s28;s31;s34;s35;s36;s37s38;;s4;s40s41;s5s42;d5;;;s9s10;s7;s8;s17;s41;;s6;s10s40;d45d46s52s53;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;s42;s43;s48;s49;s50;s51;s52;/rC:-7.309,6.7894,0;-7.4788,7.7749,0;1.9563,6.963,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.3302,12.893,0;6.4506,19.1614,0;-6.3706,6.4437,0;-6.7102,8.4146,0;2.302,7.9013,0;-.7406,4.3694,0;-1.2132,2.441,0;-2.0988,12.2532,0;6.1049,18.223,0;-5.4323,6.0979,0;-5.9416,9.0544,0;2.6477,8.8396,0;-1.6789,4.7151,0;-2.8674,11.6135,0;5.7592,17.2847,0;-4.494,5.7522,0;-5.1731,9.6942,0;2.9934,9.778,0;-2.6173,5.0608,0;-3.6359,10.9737,0;5.4134,16.3464,0;-3.5556,5.4065,0;-4.4045,10.3339,0;3.3392,10.7163,0;5.0677,15.408,0;3.6849,11.6547,0;4.722,14.4697,0;4.0306,12.593,0;4.3763,13.5313,0;1.5589,3.3794,0;2.2504,5.2561,0;1.9046,4.3177,0;.9663,4.6634,0;.3675,3.0382,0;2.5323,-1.4663,0;.999,-2.7504,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.1516,2.0953,0;3.1887,4.9103,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.2132,2.441,0;1.7656,-2.1083,0;-7.6933,6.4695,0;-7.9479,7.9477,0;1.4636,6.8781,0;3.0888,6.2793,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.6501,13.2773,0;-1.0103,12.5087,0;-.9459,13.2129,0;6.9198,18.9885,0;5.9814,19.3342,0;6.6234,19.6306,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-6.3903,8.0303,0;-7.0301,8.7989,0;2.7712,7.7285,0;1.8328,8.0742,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;-1.7789,11.869,0;-2.4187,12.6375,0;5.6357,18.3959,0;6.574,18.0502,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-5.6217,8.6701,0;-6.2615,9.4387,0;3.1169,8.6668,0;2.1786,9.0125,0;-1.8518,4.2459,0;-1.5061,5.1843,0;-2.5475,11.2292,0;-3.1872,11.9978,0;5.29,17.4576,0;6.2283,17.1119,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-4.8532,9.3099,0;-5.4929,10.0785,0;3.4626,9.6051,0;2.5243,9.9508,0;-2.7901,4.5916,0;-2.4444,5.53,0;-3.316,10.5894,0;-3.9558,11.358,0;4.9443,16.5192,0;5.8826,16.1735,0;-3.3828,5.8757,0;-3.7285,4.9374,0;-4.0846,9.9497,0;-4.7244,10.7182,0;3.8083,10.5435,0;2.87,10.8892,0;4.5986,15.5809,0;5.5369,15.2352,0;4.154,11.4818,0;3.2157,11.8275,0;4.2528,14.6425,0;5.1912,14.2968,0;4.4998,12.4202,0;3.5614,12.7659,0;3.9071,13.7042,0;4.8455,13.3585,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;2.3738,4.1449,0;.8814,5.1562,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;3.573,5.2302,0;2.9002,-2.7887,0;
DuplicatesChEBI184960_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184960_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184960_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184960_s0.sdf