CompChem-Database: details for selected entry

DB13401 (11145)

FormulaC42H66O14
MW794.97
InChIKeyIYJMSDVSVHDVGT-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms122
Number_Heavy_Atoms56
Number_Rings8
Number_Bonds129
Rotat_Bonds13
Unbranched_Chain2
Chiral_Centers21
ONatoms14
HB_Donor5
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors13
Lipinski_HB_Donors5
Lipinski_HB_Acceptors14
Lipinski_Violations2
XLogP30
XLogP3.3
logP2.8722
PSA192.06
MR200.829
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-627.1801
PM7_Total_Energy_ev-10184.8498
PM7_Electronic_Energy_ev-120845.41878
PM7_Dipole_Debye15.25913
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.732
PM7_LUMO_Energy_ev-0.004
PM7_COSMO_Area_square_ang729.13
PM7_COSMO_Volue_cubic_ang949.7
PM7_Electron_Affinity_ev0.004
PM7_Ionization_Energy_ev9.732
PM7_Energy_Gap_ev9.728
PM7_Global_Hardness_ev4.864
PM7_Global_Softness_ev0.20559210526315788
PM7_Chemical_Potential_ev-4.868
PM7_Electronigativity_ev4.868
PM7_Back_Donation_Energy_ev-1.216
PM7_Electrophilicity_ev2.436001644736842
OPENEYE_Name3-[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},17~{R})-12,14-dihydroxy-3-[(2~{R},4~{S},5~{S},6~{R})-4-hydroxy-5-[(2~{S},4~{S},5~{S},6~{R})-4-hydroxy-5-[(2~{S},4~{S},5~{S},6~{R})-4-hydroxy-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-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)OC)O)O)O)C)O)C)O
Canonical_SMILESCO[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
InChI1/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3
InChI_3D1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1
AuxInfo1/0/N:39,37,38,40,41,42,6,7,8,5,9,10,1,11,12,15,13,14,4,30,28,29,2,17,20,16,18,19,24,22,23,21,3,31,33,32,27,25,26,34,35,36,51,49,50,48,43,52,56,44,47,45,46,53,55,54/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s20s31;s25s32;s26s33;s27s42;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;s42;s42;s42;s48;s49;s50;s51;s52;/rC:-10.9655,5.234,0;-10.5292,4.3325,0;-11.9558,5.0953,0;-11.2502,3.6372,0;-8.8003,5.0382,0;-4.4446,3.5241,0;-5.3142,4.0279,0;-4.4456,.517,0;-5.3195,1.0147,0;-7.9249,5.5421,0;-3.5777,2.0203,0;-7.0552,2.0088,0;-.8675,.4975,0;3.5732,-.0328,0;8.7515,-.4487,0;-8.8064,4.0253,0;-4.4433,2.5242,0;-6.1849,3.5265,0;-6.1851,2.5164,0;-3.5748,1.0198,0;-7.9306,2.5168,0;;4.4393,-.5328,0;9.6161,-.9513,0;.8675,.4975,0;5.3082,-.0379,0;10.4865,-.4589,0;.8675,1.5027,0;5.3112,.9673,0;10.4924,.5463,0;-.8675,1.5027,0;3.5762,.9724,0;8.7574,.5564,0;-5.3136,2.0203,0;-7.9303,3.5269,0;-7.055,4.0308,0;1.2132,2.441,0;5.6596,1.9046,0;10.8436,1.4826,0;-5.3173,3.0203,0;-7.9329,4.5269,0;13.1979,.0001,0;-12.6479,5.817,0;-12.1359,4.1112,0;0,2.0104,0;4.4452,1.4776,0;9.6279,1.059,0;-8.5316,.8732,0;1.1236,-1.3417,0;5.5589,-1.8778,0;10.7318,-2.2996,0;-5.8157,5.2664,0;-2.5903,1.1954,0;2.5912,.7997,0;7.0328,.2593,0;12.2119,-.1668,0;-10.73,5.675,0;-11.5306,3.2233,0;-10.8676,3.3153,0;-9.2931,4.9535,0;-8.97,5.5085,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-4.1235,.1346,0;-4.7655,.1327,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-3.4061,2.4899,0;-3.0853,1.9339,0;-6.7329,1.6265,0;-7.3766,1.6258,0;-1.0376,.0273,0;-1.36,.5838,0;3.4018,-.5025,0;3.081,.055,0;8.5786,-.9179,0;8.2595,-.3595,0;-8.9764,3.5551,0;-4.4439,2.0242,0;-6.6182,3.2769,0;-6.1824,2.0164,0;-3.4033,.5502,0;-8.4229,2.604,0;-.321,-.3833,0;4.1171,-.9152,0;9.2928,-1.3328,0;1.0376,.0273,0;5.4769,-.5085,0;10.6538,-.9301,0;1.3597,1.4149,0;5.8031,.8781,0;10.9841,.4556,0;-1.0404,1.9719,0;3.4047,1.4421,0;8.5873,1.0266,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;5.191,2.0789,0;6.1283,1.7304,0;5.8339,2.3733,0;11.3117,1.3069,0;10.3754,1.6582,0;11.0192,1.9507,0;-5.8173,3.0184,0;-4.8173,3.0221,0;-5.3191,3.5203,0;-7.4329,4.5282,0;-8.4329,4.5256,0;-7.9341,5.0269,0;13.1144,.4931,0;13.2813,-.4929,0;13.6909,.0835,0;-9.0242,.7872,0;.9521,-1.8113,0;5.3861,-2.347,0;10.5575,-2.7682,0;-5.9443,5.7495,0;
DuplicatesDB13401
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13401.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13401.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13401.sdf