CompChem-Database: details for selected entry

DB00390 (385)

FormulaC41H64O14
MW780.95
InChIKeyLTMHDMANZUZIPE-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms119
Number_Heavy_Atoms55
Number_Rings8
Number_Bonds126
Rotat_Bonds13
Unbranched_Chain1
Chiral_Centers21
ONatoms14
HB_Donor6
HB_Acceptor7
OpenEye_HB_Donors6
OpenEye_HB_Acceptors13
Lipinski_HB_Donors6
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP2.55
logP2.2181
PSA203.06
MR196.099
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-637.52386
PM7_Total_Energy_ev-10035.50884
PM7_Electronic_Energy_ev-118322.37557
PM7_Dipole_Debye11.53248
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.833
PM7_LUMO_Energy_ev-0.015
PM7_COSMO_Area_square_ang706.69
PM7_COSMO_Volue_cubic_ang934.26
PM7_Electron_Affinity_ev0.015
PM7_Ionization_Energy_ev9.833
PM7_Energy_Gap_ev9.818
PM7_Global_Hardness_ev4.909
PM7_Global_Softness_ev0.20370747606437156
PM7_Chemical_Potential_ev-4.924
PM7_Electronigativity_ev4.924
PM7_Back_Donation_Energy_ev-1.22725
PM7_Electrophilicity_ev2.4695229170910573
OPENEYE_Name3-[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},17~{R})-3-[(2~{R},4~{S},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILESC1=C(COC1=O)C2CCC3(C2(C(CC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)O)O)O)C)O)C)O
Canonical_SMILESO=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O
InChI1/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3
InChI_3D1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
AuxInfo1/0/N:37,38,39,40,41,6,7,8,5,9,10,1,11,12,13,14,15,4,28,29,30,2,17,20,16,18,19,22,23,24,21,3,32,31,33,25,26,27,34,35,36,48,49,50,47,42,51,52,43,44,45,46,53,54,55/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s8;s5;;;;;;s2s5;s6s11;s7;s12s18;s8s11;s12;s13;s14;s15;s22;s23;s24;s25;s26;s27;s13;s14;s15;s9s17s19;s16s21;s10s18s35;s28;s29;s30;s34;s35;d3;s3s4;s28s31;s29s32;s30s33;s21;s22;s23;s24;s25;s36;s20s32;s27s31;s26s33;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s47;s48;s49;s50;s51;s52;/rC:-16.3761,-4.2928,0;-15.4144,-4.0131,0;-16.4046,-5.2923,0;-14.8492,-4.84,0;-15.8217,-2.1906,0;-13.6019,1.8513,0;-14.2437,1.078,0;-10.6371,1.3484,0;-11.2736,.5699,0;-16.1724,-1.2434,0;-11.9745,2.455,0;-12.5435,-.9756,0;-.8675,.4975,0;-8.2772,1.7845,0;-4.5714,1.1464,0;-14.824,-2.3657,0;-12.6158,1.6856,0;-13.8946,.1358,0;-12.8987,-.033,0;-10.9875,2.2909,0;-13.1904,-1.7539,0;;-7.4068,1.2921,0;-3.7025,.6515,0;.8675,.4975,0;-6.5423,1.7947,0;-2.8364,1.1515,0;.8675,1.5027,0;-6.5482,2.7999,0;-2.8394,2.1567,0;-.8675,1.5027,0;-8.2831,2.7897,0;-4.5744,2.1516,0;-12.2641,.7435,0;-14.1864,-1.5851,0;-14.5371,-.6379,0;1.2132,2.441,0;-5.9528,4.4455,0;-2.2392,3.8006,0;-11.6248,1.5125,0;-15.1728,-1.4207,0;-17.2318,-5.8542,0;-15.4644,-5.6341,0;0,2.0104,0;-7.4186,3.3025,0;-3.7084,2.6619,0;-11.6703,-2.6208,0;1.1236,-1.3417,0;-6.2754,-.0429,0;-2.575,-.6869,0;2.5912,.7997,0;-15.5485,.7902,0;-9.2665,2.6083,0;-1.852,1.3271,0;-5.5583,1.9732,0;-16.7716,-3.9869,0;-14.4879,-5.1855,0;-14.468,-4.5165,0;-15.8205,-2.6906,0;-16.3137,-2.2794,0;-14.0365,2.0986,0;-13.4343,2.3224,0;-14.6753,.8255,0;-14.5672,1.4592,0;-10.2063,1.6022,0;-10.3116,.9688,0;-10.8384,.3237,0;-11.4423,.0992,0;-16.6413,-1.417,0;-16.346,-.7745,0;-12.4088,2.7027,0;-11.807,2.9262,0;-12.1128,-.7216,0;-12.2195,-1.3564,0;-1.0376,.0273,0;-1.36,.5838,0;-8.4446,1.3133,0;-8.7702,1.868,0;-4.7401,.6758,0;-5.0642,1.2313,0;-14.3888,-2.6117,0;-12.934,1.3,0;-13.7209,-.3331,0;-13.0743,.4352,0;-10.9919,2.7909,0;-13.3586,-2.2247,0;-.321,-.3833,0;-7.7256,.9069,0;-4.0224,.2672,0;1.0376,.0273,0;-6.3694,1.3255,0;-2.6649,.6819,0;1.3597,1.4149,0;-6.0554,2.715,0;-2.3469,2.0704,0;-1.0404,1.9719,0;-8.4587,3.2578,0;-4.7486,2.6203,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.423,4.6156,0;-5.4826,4.2754,0;-5.7827,4.9157,0;-1.7695,3.6291,0;-2.7089,3.9721,0;-2.0677,4.2703,0;-12.0093,1.8321,0;-11.3052,1.897,0;-11.2404,1.1929,0;-15.255,-1.9139,0;-15.0906,-.9275,0;-15.666,-1.3385,0;-11.6676,-3.1208,0;.9521,-1.8113,0;-6.4441,-.5136,0;-2.745,-1.1571,0;2.9122,.4164,0;-16.0464,.744,0;
DuplicatesDB00390
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00390.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00390.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00390.sdf