CompChem-Database: details for selected entry

DB12232 (9981)

FormulaC50H99NO9
MW858.33
InChIKeyVQFKFAKEUMHBLV-HMRFDABBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds159
Rotat_Bonds51
Unbranched_Chain25
Chiral_Centers8
ONatoms10
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors7
Lipinski_HB_Acceptors10
Lipinski_Violations3
XLogP30
XLogP14.8
logP10.8739
PSA168.94
MR252.493
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-610.3917
PM7_Total_Energy_ev-10327.16005
PM7_Electronic_Energy_ev-148005.21856
PM7_Dipole_Debye5.41224
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.689
PM7_LUMO_Energy_ev1.207
PM7_COSMO_Area_square_ang848.36
PM7_COSMO_Volue_cubic_ang1254.86
PM7_Electron_Affinity_ev-1.207
PM7_Ionization_Energy_ev9.689
PM7_Energy_Gap_ev10.896
PM7_Global_Hardness_ev5.448
PM7_Global_Softness_ev0.18355359765051396
PM7_Chemical_Potential_ev-4.241
PM7_Electronigativity_ev4.241
PM7_Back_Donation_Energy_ev-1.362
PM7_Electrophilicity_ev1.6507049375917768
OPENEYE_Name~{N}-[(1~{S},2~{S},3~{R})-2,3-dihydroxy-1-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadecyl]hexacosanamide
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCCCCCC)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI1/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/f/h51H
InChI_3D1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
AuxInfo1/1/N:7,8,11,12,14,15,17,18,20,21,23,24,26,27,29,30,32,34,36,38,40,39,37,35,33,31,28,41,25,42,22,43,19,44,16,45,13,46,9,10,47,48,49,5,1,50,3,2,4,6,51,57,58,52,59,55,54,56,60,53/F:m/rA:159cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s31;s32;s33;s34;s35;s36;s37;s38s39;s30;s41;s42;s43;s44;s45;;s47;s46;s48s49;s1s48;d1;s5s6;s2;s3;s4;s10;s49;s50;s6s47;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;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;s54;s55;s56;s57;s58;s59;/rC:.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-23.2608,12.6665,0;7.4361,19.3312,0;-.7406,4.3694,0;-1.2132,2.441,0;-22.3224,12.3208,0;7.0904,18.3928,0;-1.6789,4.7151,0;-21.3841,11.9751,0;6.7446,17.4545,0;-2.6173,5.0608,0;-20.4458,11.6294,0;6.3989,16.5161,0;-3.5556,5.4065,0;-19.5074,11.2836,0;6.0532,15.5778,0;-4.494,5.7522,0;-18.5691,10.9379,0;5.7075,14.6395,0;-5.4323,6.0979,0;-17.6307,10.5922,0;5.3618,13.7011,0;-6.3706,6.4437,0;-16.6924,10.2465,0;5.0161,12.7628,0;-7.309,6.7894,0;-15.754,9.9008,0;-8.2473,7.1351,0;-14.8157,9.5551,0;-9.1857,7.4808,0;-13.8774,9.2094,0;-10.124,7.8265,0;-12.939,8.8637,0;-11.0623,8.1722,0;-12.0007,8.5179,0;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;.9663,4.6634,0;.3675,3.0382,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.1516,2.0953,0;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;-1.3597,1.4149,0;1.3597,1.4149,0;-23.4336,12.1973,0;-23.0879,13.1357,0;-23.7299,12.8393,0;7.9052,19.1583,0;6.9669,19.504,0;7.6089,19.8003,0;-.5677,4.8385,0;-.9135,3.9002,0;-1.3861,2.9102,0;-.744,2.6139,0;-22.1496,12.7899,0;-22.4953,11.8516,0;6.6212,18.5657,0;7.5595,18.22,0;-1.5061,5.1843,0;-1.8518,4.2459,0;-21.2112,12.4442,0;-21.557,11.5059,0;6.2755,17.6273,0;7.2138,17.2816,0;-2.4444,5.53,0;-2.7901,4.5916,0;-20.2729,12.0985,0;-20.6186,11.1602,0;5.9298,16.689,0;6.8681,16.3433,0;-3.3828,5.8757,0;-3.7285,4.9373,0;-19.3346,11.7528,0;-19.6803,10.8145,0;5.584,15.7507,0;6.5224,15.4049,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-18.3962,11.4071,0;-18.7419,10.4688,0;5.2383,14.8123,0;6.1767,14.4666,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-17.4579,11.0614,0;-17.8036,10.123,0;4.8926,13.874,0;5.831,13.5283,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-16.5195,10.7157,0;-16.8652,9.7773,0;4.5469,12.9356,0;5.4852,12.5899,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-15.5812,10.37,0;-15.9269,9.4316,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-14.6429,10.0242,0;-14.9886,9.0859,0;-9.0128,7.95,0;-9.3585,7.0116,0;-13.7045,9.6785,0;-14.0502,8.7402,0;-10.2969,7.3573,0;-9.9512,8.2957,0;-12.7662,9.3328,0;-13.1119,8.3945,0;-11.2352,7.7031,0;-10.8895,8.6414,0;-11.8278,8.9871,0;-12.1735,8.0488,0;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;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;1.5728,7.0329,0;3.2736,4.4176,0;
DuplicatesDB12232
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12232.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12232.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12232.sdf