CompChem-Database: details for selected entry

DB04661 (4976)

FormulaC48H91NO11S
MW890.31
InChIKeyZZQWQNAZXFNSEP-ABZMEMMNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms61
Number_Rings1
Number_Bonds152
Rotat_Bonds48
Unbranched_Chain23
Chiral_Centers7
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP11.77
logP11.5828
PSA200.46
MR251.228
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-612.71637
PM7_Total_Energy_ev-10738.8097
PM7_Electronic_Energy_ev-147447.26539
PM7_Dipole_Debye4.76086
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.522
PM7_LUMO_Energy_ev-0.434
PM7_COSMO_Area_square_ang905.09
PM7_COSMO_Volue_cubic_ang1212.93
PM7_Electron_Affinity_ev0.434
PM7_Ionization_Energy_ev9.522
PM7_Energy_Gap_ev9.088
PM7_Global_Hardness_ev4.544
PM7_Global_Softness_ev0.22007042253521128
PM7_Chemical_Potential_ev-4.978
PM7_Electronigativity_ev4.978
PM7_Back_Donation_Energy_ev-1.136
PM7_Electrophilicity_ev2.726725792253521
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})-tetracos-15-enoyl]amino]octadec-4-enoxy]tetrahydropyran-4-yl] hydrogen sulfate
SMILESC(=CCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)O
InChI1/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/f/h49,55H
InChI_3D1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1
AuxInfo1/1/N:11,12,18,19,24,25,30,31,32,36,26,40,20,44,13,42,1,2,14,21,27,33,37,41,38,45,34,43,28,39,22,35,15,29,3,23,4,16,17,46,48,47,9,5,7,8,6,10,49,56,57,50,54,55,51,52,58,60,53,59,61/E:(55,56,57)/F:11,12,18,19,24,25,30,31,32,36,26,40,20,44,13,42,1,2,14,21,27,33,37,41,38,45,34,43,28,39,22,35,15,29,3,23,4,16,17,46,48,47,9,5,7,8,6,10,49,56,57,50,54,55,58,51,52,60,53,59,61/E:(56,57)/CRV:61.6/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41s43;;s4;s46s47;s5s48;d5;;;s9s10;s7;s8;s17;s47;;s6;s10s46;d51d52s58s59;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;s48;s49;s54;s55;s56;s57;s58;/rC:-13.1088,9.8491,0;-12.939,8.8637,0;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;-6.9603,14.9673,0;6.4506,19.1614,0;-12.3402,10.4889,0;-12.0007,8.5179,0;2.302,7.9013,0;-.7406,4.3694,0;-1.2132,2.441,0;-7.7288,14.3275,0;6.1049,18.223,0;-11.5717,11.1287,0;-11.0623,8.1722,0;2.6477,8.8396,0;-1.6789,4.7151,0;-8.4974,13.6878,0;5.7592,17.2847,0;-10.8031,11.7685,0;-10.124,7.8265,0;2.9934,9.778,0;-2.6173,5.0608,0;-9.266,13.048,0;5.4134,16.3464,0;-10.0345,12.4082,0;-9.1857,7.4808,0;3.3392,10.7163,0;-3.5556,5.4065,0;5.0677,15.408,0;-8.2473,7.1351,0;3.6849,11.6547,0;-4.494,5.7522,0;4.722,14.4697,0;-7.309,6.7894,0;4.0306,12.593,0;-5.4323,6.0979,0;4.3763,13.5313,0;-6.3706,6.4437,0;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;-13.578,10.022,0;-13.3233,8.5438,0;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;-6.6404,14.583,0;-7.2801,15.3516,0;-6.576,15.2872,0;6.9198,18.9885,0;5.9814,19.3342,0;6.6234,19.6306,0;-12.0203,10.1046,0;-12.6601,10.8732,0;-11.8278,8.9871,0;-12.1735,8.0488,0;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;-8.0487,14.7118,0;-7.4089,13.9432,0;5.6357,18.3959,0;6.574,18.0502,0;-11.2518,10.7444,0;-11.8915,11.513,0;-10.8895,8.6414,0;-11.2352,7.7031,0;3.1169,8.6668,0;2.1786,9.0125,0;-1.8518,4.2459,0;-1.5061,5.1843,0;-8.8173,14.072,0;-8.1775,13.3035,0;5.29,17.4576,0;6.2283,17.1119,0;-10.4832,11.3842,0;-11.123,12.1527,0;-9.9511,8.2957,0;-10.2969,7.3574,0;3.4626,9.6051,0;2.5243,9.9508,0;-2.7901,4.5916,0;-2.4444,5.53,0;-9.5858,13.4323,0;-8.9461,12.6637,0;4.9443,16.5192,0;5.8826,16.1735,0;-9.7146,12.0239,0;-10.3544,12.7925,0;-9.0128,7.95,0;-9.3585,7.0116,0;3.8083,10.5435,0;2.87,10.8892,0;-3.7285,4.9374,0;-3.3828,5.8757,0;4.5986,15.5809,0;5.5369,15.2352,0;-8.0745,7.6043,0;-8.4202,6.6659,0;4.154,11.4818,0;3.2157,11.8275,0;-4.6668,5.2831,0;-4.3211,6.2214,0;4.2528,14.6425,0;5.1912,14.2968,0;-7.1361,7.2585,0;-7.4818,6.3202,0;4.4998,12.4202,0;3.5614,12.7659,0;-5.6052,5.6288,0;-5.2594,6.5671,0;3.9071,13.7042,0;4.8455,13.3585,0;-6.1978,6.9128,0;-6.5435,5.9745,0;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;
DuplicatesDB04661
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04661.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04661.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04661.sdf