CompChem-Database: details for selected entry

DB04780 (5113)

FormulaC48H93NO12S
MW908.32
InChIKeyQTTLKKFUOJQIRB-JKDDCCOTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms62
Number_Rings1
Number_Bonds155
Rotat_Bonds50
Unbranched_Chain22
Chiral_Centers8
ONatoms13
HB_Donor7
HB_Acceptor9
OpenEye_HB_Donors7
OpenEye_HB_Acceptors10
Lipinski_HB_Donors7
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP11.88
logP10.7776
PSA220.69
MR252.864
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-687.15071
PM7_Total_Energy_ev-11061.54462
PM7_Electronic_Energy_ev-172288.51922
PM7_Dipole_Debye8.52198
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.718
PM7_LUMO_Energy_ev-0.36
PM7_COSMO_Area_square_ang767.43
PM7_COSMO_Volue_cubic_ang1286.78
PM7_Electron_Affinity_ev0.36
PM7_Ionization_Energy_ev9.718
PM7_Energy_Gap_ev9.358
PM7_Global_Hardness_ev4.679
PM7_Global_Softness_ev0.21372088053002777
PM7_Chemical_Potential_ev-5.039
PM7_Electronigativity_ev5.039
PM7_Back_Donation_Energy_ev-1.16975
PM7_Electrophilicity_ev2.713349113058346
OPENEYE_Name[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-2-[(~{E},2~{S},3~{R})-3-hydroxy-2-[[(2~{R})-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)tetrahydropyran-4-yl] hydrogen sulfate
SMILESC(=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)C(CCCCCCCCCCCCCCCCCCCCCC)O)O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)O
InChI1/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/f/h49,56H
InChI_3D1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1
AuxInfo1/1/N:10,9,14,13,17,16,20,19,23,22,26,25,29,28,30,27,31,32,33,34,35,36,37,24,38,21,39,18,40,15,41,11,42,1,43,2,44,12,45,48,46,47,7,5,6,4,3,8,49,56,57,58,54,55,50,51,52,59,61,53,60,62/E:(56,57,58)/F:10,9,14,13,17,16,20,19,23,22,26,25,29,28,30,27,31,32,33,34,35,36,37,24,38,21,39,18,40,15,41,11,42,1,43,2,44,12,45,48,46,47,7,5,6,4,3,8,49,56,57,58,54,55,50,59,51,52,61,53,60,62/E:(57,58)/CRV:62.6/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;;s1;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;;s2;s3s44;s45s46;s3s48;d3;;;s7s8;s5;s6;s12;s46;s47;;s4;s8s45;d51d52s59s60;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;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;s47;s48;s49;s54;s55;s56;s57;s58;s59;/rC: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;6.4506,19.1614,0;-21.3841,11.9751,0;2.302,7.9013,0;-2.5903,1.1954,0;6.1049,18.223,0;-20.4458,11.6294,0;2.6477,8.8396,0;5.7592,17.2847,0;-19.5074,11.2836,0;2.9934,9.778,0;5.4134,16.3464,0;-18.5691,10.9379,0;3.3392,10.7163,0;5.0677,15.408,0;-17.6307,10.5922,0;3.6849,11.6547,0;4.722,14.4697,0;-16.6924,10.2465,0;4.0306,12.593,0;4.3763,13.5313,0;-15.7541,9.9008,0;-14.8157,9.5551,0;-13.8774,9.2094,0;-12.939,8.8637,0;-12.0007,8.5179,0;-11.0623,8.1722,0;-10.124,7.8265,0;-9.1857,7.4808,0;-8.2473,7.1351,0;-7.309,6.7894,0;-6.3706,6.4437,0;-5.4323,6.0979,0;-4.494,5.7522,0;-3.5556,5.4065,0;-2.6173,5.0608,0;-1.6789,4.7151,0;1.5589,3.3794,0;2.2504,5.2561,0;-.7406,4.3694,0;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;-3.5748,1.0198,0;3.1887,4.9103,0;-1.0863,3.431,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.2132,2.441,0;1.7656,-2.1083,0;1.4636,6.8781,0;3.0888,6.2793,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;6.9198,18.9885,0;5.9814,19.3342,0;6.6234,19.6306,0;-21.2112,12.4442,0;-21.557,11.5059,0;-21.8533,12.1479,0;2.7712,7.7285,0;1.8328,8.0742,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.6357,18.3959,0;6.574,18.0502,0;-20.2729,12.0985,0;-20.6186,11.1602,0;3.1169,8.6668,0;2.1786,9.0125,0;5.29,17.4576,0;6.2283,17.1119,0;-19.3346,11.7528,0;-19.6803,10.8145,0;3.4626,9.6051,0;2.5243,9.9508,0;4.9443,16.5192,0;5.8826,16.1735,0;-18.3962,11.4071,0;-18.7419,10.4688,0;3.8083,10.5435,0;2.87,10.8892,0;4.5986,15.5809,0;5.5369,15.2352,0;-17.4579,11.0614,0;-17.8036,10.123,0;4.154,11.4818,0;3.2157,11.8275,0;4.2528,14.6425,0;5.1912,14.2968,0;-16.5195,10.7157,0;-16.8652,9.7773,0;4.4998,12.4202,0;3.5614,12.7659,0;3.9071,13.7042,0;4.8455,13.3585,0;-15.5812,10.37,0;-15.9269,9.4316,0;-14.6429,10.0242,0;-14.9886,9.0859,0;-13.7045,9.6785,0;-14.0502,8.7402,0;-12.7662,9.3328,0;-13.1119,8.3945,0;-11.8278,8.9871,0;-12.1735,8.0488,0;-10.8895,8.6414,0;-11.2352,7.7031,0;-9.9511,8.2957,0;-10.2969,7.3573,0;-9.0128,7.95,0;-9.3585,7.0116,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-3.3828,5.8757,0;-3.7285,4.9374,0;-2.4444,5.53,0;-2.7901,4.5916,0;-1.5061,5.1843,0;-1.8518,4.2459,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;-.5677,4.8385,0;2.3738,4.1449,0;.8814,5.1562,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.573,5.2302,0;-.7664,3.0468,0;2.9002,-2.7887,0;
DuplicatesDB04780
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04780.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04780.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04780.sdf