CompChem-Database: details for selected entry

DB13537 (11294)

FormulaC46H64O19
MW921
InChIKeyDOMHWKQEPDYUQX-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms65
Number_Rings8
Number_Bonds136
Rotat_Bonds18
Unbranched_Chain3
Chiral_Centers21
ONatoms19
HB_Donor1
HB_Acceptor7
OpenEye_HB_Donors1
OpenEye_HB_Acceptors13
Lipinski_HB_Donors1
Lipinski_HB_Acceptors19
Lipinski_Violations2
XLogP30
XLogP4.96
logP6.3011
PSA233.41
MR222.695
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-795.17729
PM7_Total_Energy_ev-12125.2947
PM7_Electronic_Energy_ev-149005.41312
PM7_Dipole_Debye7.26831
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.014
PM7_LUMO_Energy_ev-0.108
PM7_COSMO_Area_square_ang817.29
PM7_COSMO_Volue_cubic_ang1076.25
PM7_Electron_Affinity_ev0.108
PM7_Ionization_Energy_ev10.014
PM7_Energy_Gap_ev9.906
PM7_Global_Hardness_ev4.953
PM7_Global_Softness_ev0.20189783969311528
PM7_Chemical_Potential_ev-5.061
PM7_Electronigativity_ev5.061
PM7_Back_Donation_Energy_ev-1.23825
PM7_Electrophilicity_ev2.5856774682010903
OPENEYE_Name[(2~{R},3~{R},4~{S},6~{R})-3-[(2~{S},4~{S},5~{R},6~{R})-5-[(2~{S},4~{S},5~{R},6~{R})-4,5-diformyloxy-6-methyl-tetrahydropyran-2-yl]oxy-4-formyloxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},16~{S},17~{R})-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2~{H}-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-tetrahydropyran-4-yl] formate
SMILESC1=C(COC1=O)C2C(CC3(C2(CCC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC=O)OC=O)OC=O)OC=O)C)C)O)OC=O
Canonical_SMILESO=CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC=O)C)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC=O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC=O)[C@@H]([C@H](O1)C)OC=O)C
InChI1/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3
InChI_3D1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3/t24-,25-,26-,28-,29+,30+,31-,32+,33+,34+,35+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46+/m1/s1
AuxInfo1/0/N:42,43,44,46,45,10,11,13,12,15,14,1,16,17,18,19,20,9,4,5,6,7,8,33,34,35,2,22,25,23,24,26,27,28,29,3,37,36,38,21,30,31,32,40,39,41,48,49,50,51,52,47,57,53,58,59,60,61,62,54,55,56,63,64,65/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;;s10;;;s12;s13;;;;;;s2;s10s16;s12;s11s23;s13s16;s17;s18;s19;s20s21;s26;s27;s28;s30;s31;s32;s17;s18;s19;s14s21;s15s22s23;s20s24s39;s33;s34;s35;s39;s40;d3;d4;d5;d6;d7;d8;s3s9;s33s36;s34s37;s35s38;s41;s4s26;s5s27;s6s28;s7s29;s8s30;s25s37;s32s36;s31s38;s1;s4;s5;s6;s7;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;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s57;/rC:-13.1275,-2.9462,0;-14.0382,-3.3629,0;-12.4527,-3.6841,0;.7807,-2.281,0;-6.6128,-.9843,0;-2.9151,-1.6272,0;-17.4198,-4.5787,0;3.2333,.0331,0;-13.9256,-4.3581,0;-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;-12.712,2.319,0;-.8675,.4975,0;-8.2772,1.7845,0;-4.5714,1.1464,0;-16.91,-1.3794,0;-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;-16.5592,-2.3267,0;.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;-11.4594,-3.5689,0;-.2043,-2.4537,0;-7.5967,-1.1628,0;-3.8996,-1.8028,0;-18.287,-4.0808,0;2.8903,-.9063,0;-12.941,-4.5573,0;0,2.0104,0;-7.4186,3.3025,0;-3.7084,2.6619,0;-16.2861,.6542,0;1.1236,-1.3417,0;-6.2754,-.0429,0;-2.575,-.6869,0;-16.555,-4.0767,0;2.5912,.7997,0;-10.0041,2.4723,0;-1.852,1.3271,0;-5.5583,1.9732,0;-13.0279,-2.4562,0;1.1017,-2.6644,0;-6.2895,-1.3657,0;-2.593,-2.0096,0;-17.4186,-5.0787,0;3.7257,.1194,0;-13.9733,-4.8558,0;-14.4256,-4.3624,0;-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;-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;-17.3789,-1.553,0;-17.0836,-.9105,0;-15.7303,-2.9724,0;-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;-17.0513,-2.4154,0;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;-16.7839,.608,0;
DuplicatesDB13537
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13537.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13537.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13537.sdf