CompChem-Database: details for selected entry

DB01396 (1569)

FormulaC41H64O13
MW764.95
InChIKeyWDJUZGPOPHTGOT-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms118
Number_Heavy_Atoms54
Number_Rings8
Number_Bonds125
Rotat_Bonds12
Unbranched_Chain1
Chiral_Centers20
ONatoms13
HB_Donor5
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors12
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations2
XLogP30
XLogP3.91
logP3.2473
PSA182.83
MR194.937
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-597.07991
PM7_Total_Energy_ev-9740.27761
PM7_Electronic_Energy_ev-114361.70708
PM7_Dipole_Debye9.82045
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.778
PM7_LUMO_Energy_ev-0.054
PM7_COSMO_Area_square_ang699.71
PM7_COSMO_Volue_cubic_ang921.52
PM7_Electron_Affinity_ev0.054
PM7_Ionization_Energy_ev9.778
PM7_Energy_Gap_ev9.724
PM7_Global_Hardness_ev4.862
PM7_Global_Softness_ev0.20567667626491157
PM7_Chemical_Potential_ev-4.916
PM7_Electronigativity_ev4.916
PM7_Back_Donation_Energy_ev-1.2155
PM7_Electrophilicity_ev2.485299876593994
OPENEYE_Name3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},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-14-hydroxy-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(CCC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)O)O)O)C)C)O
Canonical_SMILESO=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[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/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3
InChI_3D1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
AuxInfo1/0/N:37,38,39,41,40,6,7,9,8,5,11,10,12,1,13,14,15,16,4,28,29,30,2,18,21,17,19,20,22,23,24,3,32,31,33,25,26,27,35,34,36,47,48,49,42,50,51,43,44,45,46,52,53,54/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;;;;s2s5;s6s13;s8;s7s19;s9s13;s14;s15;s16;s22;s23;s24;s25;s26;s27;s14;s15;s16;s10s17;s11s18s19;s12s20s34;s28;s29;s30;s34;s35;d3;s3s4;s28s31;s29s32;s30s33;s22;s23;s24;s25;s36;s21s32;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;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;/rC:-17.1136,-4.4288,0;-16.152,-4.1491,0;-17.1422,-5.4283,0;-15.5868,-4.976,0;-16.5592,-2.3267,0;-14.3394,1.7153,0;-14.9813,.9419,0;-13.2811,-1.1116,0;-11.3747,1.2124,0;-13.928,-1.8899,0;-12.0112,.4339,0;-16.91,-1.3794,0;-12.712,2.319,0;-.8675,.4975,0;-8.2772,1.7845,0;-4.5714,1.1464,0;-15.5616,-2.5017,0;-13.3533,1.5496,0;-13.6363,-.169,0;-14.6322,-.0003,0;-11.7251,2.1549,0;;-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;-14.924,-1.7211,0;-13.0017,.6075,0;-15.2747,-.7739,0;1.2132,2.441,0;-5.9528,4.4455,0;-2.2392,3.8006,0;-15.9103,-1.5567,0;-12.3624,1.3765,0;-17.9693,-5.9903,0;-16.202,-5.7702,0;0,2.0104,0;-7.4186,3.3025,0;-3.7084,2.6619,0;1.1236,-1.3417,0;-6.2754,-.0429,0;-2.575,-.6869,0;2.5912,.7997,0;-16.2861,.6542,0;-10.0041,2.4723,0;-1.852,1.3271,0;-5.5583,1.9732,0;-17.5092,-4.1229,0;-15.2255,-5.3216,0;-15.2055,-4.6525,0;-16.558,-2.8267,0;-17.0513,-2.4154,0;-14.774,1.9626,0;-14.1718,2.1863,0;-15.4129,.6895,0;-15.3048,1.3232,0;-12.8503,-.8577,0;-12.957,-1.4924,0;-10.9439,1.4662,0;-11.0492,.8328,0;-13.4937,-2.1376,0;-14.0962,-2.3608,0;-11.576,.1877,0;-12.1799,-.0368,0;-17.3789,-1.553,0;-17.0836,-.9105,0;-13.1464,2.5666,0;-12.5446,2.7901,0;-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;-15.1263,-2.7478,0;-13.6716,1.164,0;-13.8119,.2991,0;-14.4584,-.4691,0;-11.7295,2.6549,0;-.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;-15.9925,-2.0499,0;-15.8282,-1.0635,0;-16.4035,-1.4745,0;-12.7469,1.6961,0;-12.0428,1.761,0;-11.9779,1.0568,0;.9521,-1.8113,0;-6.4441,-.5136,0;-2.745,-1.1571,0;2.9122,.4164,0;-16.7839,.608,0;
DuplicatesDB01396
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01396.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01396.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01396.sdf