CompChem-Database: details for selected entry

DB16339 (13009)

FormulaC50H98N2O9
MW871.33
InChIKeyVITDDUXZOHEQMU-GMVSOQMBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms61
Number_Rings1
Number_Bonds159
Rotat_Bonds50
Unbranched_Chain23
Chiral_Centers8
ONatoms11
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors7
Lipinski_HB_Acceptors11
Lipinski_Violations4
XLogP30
XLogP13.84
logP10.6284
PSA177.81
MR254.332
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-606.63354
PM7_Total_Energy_ev-10500.63007
PM7_Electronic_Energy_ev-136180.22813
PM7_Dipole_Debye1.70859
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.884
PM7_LUMO_Energy_ev1.15
PM7_COSMO_Area_square_ang926.02
PM7_COSMO_Volue_cubic_ang1242.85
PM7_Electron_Affinity_ev-1.15
PM7_Ionization_Energy_ev9.884
PM7_Energy_Gap_ev11.034
PM7_Global_Hardness_ev5.517
PM7_Global_Softness_ev0.18125793003443902
PM7_Chemical_Potential_ev-4.367
PM7_Electronigativity_ev4.367
PM7_Back_Donation_Energy_ev-1.37925
PM7_Electrophilicity_ev1.7283568062352728
OPENEYE_Name~{N}-[(1~{S},2~{S},3~{R})-1-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(acetamidomethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxymethyl]-2,3-dihydroxy-heptadecyl]tetracosanamide
SMILESC(=O)(C)NCC1C(C(C(C(O1)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO[C@H]1O[C@H](CNC(=O)C)[C@@H]([C@@H]([C@H]1O)O)O
InChI1/C50H98N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h42-44,46-50,54,56-59H,4-40H2,1-3H3,(H,51,53)(H,52,55)/f/h51-52H
InChI_3D1S/C50H98N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h42-44,46-50,54,56-59H,4-40H2,1-3H3,(H,51,53)(H,52,55)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
AuxInfo1/1/N:9,10,8,13,14,16,17,19,20,22,23,25,26,28,29,31,32,34,36,38,40,39,37,35,33,30,41,27,42,24,43,21,44,18,45,15,46,11,12,47,1,48,49,6,2,50,4,3,5,7,51,52,53,59,54,60,57,56,58,61,55/F:m/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1;;;s2;s6;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s33;s34;s35;s36;s37;s38s39;s32;s41;s42;s43;s44;s45;;s47;s46;s48s49;s1s12;s2s48;d1;d2;s6s7;s3;s4;s5;s49;s50;s7s47;s3;s4;s5;s6;s7;s8;s8;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;s46;s47;s47;s48;s49;s50;s51;s52;s56;s57;s58;s59;s60;/rC:-3.9149,.0795,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8994,-.0961,0;-11.3095,-9.8538,0;7.4361,19.3312,0;-.7406,4.3694,0;-2.5903,1.1954,0;-10.9637,-8.9155,0;7.0904,18.3928,0;-1.6789,4.7151,0;-10.618,-7.9771,0;6.7446,17.4545,0;-2.6173,5.0608,0;-10.2723,-7.0388,0;6.3989,16.5161,0;-3.5556,5.4065,0;-9.9266,-6.1005,0;6.0532,15.5778,0;-4.494,5.7522,0;-9.5809,-5.1621,0;5.7075,14.6395,0;-5.4323,6.0979,0;-9.2352,-4.2238,0;5.3618,13.7011,0;-5.778,5.1596,0;-8.8895,-3.2854,0;5.0161,12.7628,0;-6.1237,4.2213,0;-8.5437,-2.3471,0;-6.4694,3.2829,0;-8.198,-1.4088,0;-6.8152,2.3446,0;-7.8523,-.4704,0;-7.1609,1.4063,0;-7.5066,.4679,0;4.6704,11.8244,0;4.3246,10.8861,0;3.9789,9.9478,0;3.6332,9.0094,0;3.2875,8.0711,0;2.9418,7.1327,0;1.5589,3.3794,0;1.9046,4.3177,0;2.5961,6.1944,0;2.2504,5.2561,0;-3.5748,1.0198,0;.9663,4.6634,0;-3.2707,-.6853,0;.3675,3.0382,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.6577,6.5401,0;3.1887,4.9103,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-4.8116,-.5883,0;-4.9872,.3961,0;-5.3916,-.1839,0;-11.7786,-9.681,0;-10.8403,-10.0267,0;-11.4823,-10.323,0;7.9052,19.1583,0;6.9669,19.504,0;7.6089,19.8003,0;-.9135,3.9002,0;-.5677,4.8385,0;-2.5025,.7032,0;-2.6781,1.6877,0;-10.4946,-9.0883,0;-11.4329,-8.7426,0;6.6212,18.5657,0;7.5595,18.22,0;-1.8518,4.2459,0;-1.5061,5.1843,0;-10.1489,-8.15,0;-11.0872,-7.8043,0;6.2755,17.6273,0;7.2138,17.2816,0;-2.7901,4.5916,0;-2.4444,5.53,0;-9.8031,-7.2117,0;-10.7415,-6.8659,0;5.9298,16.689,0;6.8681,16.3433,0;-3.7285,4.9374,0;-3.3828,5.8757,0;-9.4574,-6.2733,0;-10.3958,-5.9276,0;5.584,15.7507,0;6.5224,15.4049,0;-4.6668,5.2831,0;-4.3211,6.2214,0;-9.1117,-5.335,0;-10.0501,-4.9893,0;5.2383,14.8123,0;6.1767,14.4666,0;-5.2594,6.5671,0;-5.9015,6.2708,0;-8.766,-4.3966,0;-9.7043,-4.0509,0;4.8926,13.874,0;5.831,13.5283,0;-5.3088,4.9868,0;-6.2472,5.3325,0;-8.4203,-3.4583,0;-9.3586,-3.1126,0;4.5469,12.9356,0;5.4852,12.5899,0;-5.6546,4.0484,0;-6.5929,4.3941,0;-8.0746,-2.52,0;-9.0129,-2.1742,0;-6.0003,3.1101,0;-6.9386,3.4558,0;-7.7289,-1.5816,0;-8.6672,-1.2359,0;-6.346,2.1717,0;-7.2843,2.5174,0;-7.3831,-.6433,0;-8.3215,-.2976,0;-7.63,1.5791,0;-6.6917,1.2334,0;-7.0374,.2951,0;-7.9758,.6408,0;4.2012,11.9973,0;5.1395,11.6516,0;3.8555,11.059,0;4.7938,10.7132,0;3.5098,10.1206,0;4.4481,9.7749,0;3.164,9.1823,0;4.1024,8.8366,0;2.8183,8.2439,0;3.7567,7.8982,0;2.4726,7.3056,0;3.411,6.9599,0;2.0281,3.2065,0;1.0898,3.5522,0;2.3738,4.1449,0;3.0652,6.0215,0;1.7812,5.4289,0;-3.8969,1.4022,0;.8814,5.1562,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;1.5728,7.0329,0;3.2736,4.4176,0;
DuplicatesDB16339
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16339.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16339.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16339.sdf