CompChem-Database: details for selected entry

DB13467 (11217)

FormulaC49H76O20
MW985.13
InChIKeyJAYAGJDXJIDEKI-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms69
Number_Rings9
Number_Bonds153
Rotat_Bonds20
Unbranched_Chain2
Chiral_Centers26
ONatoms20
HB_Donor8
HB_Acceptor10
OpenEye_HB_Donors8
OpenEye_HB_Acceptors18
Lipinski_HB_Donors8
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP1.86
logP0.6131
PSA288.28
MR238.219
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-886.37411
PM7_Total_Energy_ev-12951.85688
PM7_Electronic_Energy_ev-163247.6452
PM7_Dipole_Debye14.59797
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.735
PM7_LUMO_Energy_ev-0.006
PM7_COSMO_Area_square_ang881.32
PM7_COSMO_Volue_cubic_ang1169.81
PM7_Electron_Affinity_ev0.006
PM7_Ionization_Energy_ev9.735
PM7_Energy_Gap_ev9.729
PM7_Global_Hardness_ev4.8645
PM7_Global_Softness_ev0.20557097337855895
PM7_Chemical_Potential_ev-4.8705
PM7_Electronigativity_ev4.8705
PM7_Back_Donation_Energy_ev-1.216125
PM7_Electrophilicity_ev2.438253700277521
OPENEYE_Name[(2~{R},3~{R},4~{S},6~{S})-6-[(2~{R},3~{S},4~{S},6~{S})-6-[(2~{R},3~{S},4~{S},6~{R})-6-[[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},17~{R})-12,14-dihydroxy-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]-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-2-methyl-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl] acetate
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)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O)O)C)O)C)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3
InChI_3D1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1
AuxInfo1/0/N:44,45,46,43,47,48,7,8,9,6,10,11,1,12,13,14,15,16,49,5,33,34,35,4,2,18,21,17,19,20,23,24,25,32,22,3,36,37,38,27,26,31,28,29,30,39,40,41,42,64,51,58,59,57,50,61,60,62,63,52,54,55,56,65,66,53,67,68,69/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s7;;s9;s6;;;;;;s2s6;s7s12;s8;s13s19;s9s12;s13;s14;s15;s16;;s26;s23;s24;s25;s26;s27;s28;s29;s30;s14;s15;s16;s31;s10s18s20;s17s22;s11s19s41;s4;s33;s34;s35;s40;s41;s32;d3;d4;s3s5;s32s39;s33s36;s34s37;s35s38;s22;s23;s24;s26;s27;s31;s42;s49;s4s25;s21s36;s28s37;s29s38;s30s39;s1;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;s34;s35;s36;s37;s38;s39;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s57;s58;s59;s60;s61;s62;s63;s64;/rC:-10.9655,5.234,0;-10.5292,4.3325,0;-11.9558,5.0953,0;9.9052,-2.6591,0;-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;14.933,-.0049,0;14.933,-1.0049,0;.8675,.4975,0;5.3082,-.0379,0;10.4865,-.4589,0;14.0699,.5002,0;14.061,-1.505,0;.8675,1.5027,0;5.3112,.9673,0;10.4924,.5463,0;-.8675,1.5027,0;3.5762,.9724,0;8.7574,.5564,0;13.1979,.0001,0;-5.3136,2.0203,0;-7.9303,3.5269,0;-7.055,4.0308,0;10.5427,-3.4295,0;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;12.9375,-2.8467,0;-12.6479,5.817,0;8.9192,-2.826,0;-12.1359,4.1112,0;13.189,-1.005,0;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;15.5379,1.6373,0;16.6567,-.7027,0;12.9502,1.8451,0;-5.8157,5.2664,0;12.2955,-3.6134,0;10.2536,-1.7217,0;-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;15.4252,-.0927,0;15.1031,-1.4751,0;1.0376,.0273,0;5.4769,-.5085,0;10.6538,-.9301,0;14.3931,.8816,0;14.3821,-1.8883,0;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;13.0292,.4708,0;10.1575,-3.7483,0;10.9279,-3.1107,0;10.8615,-3.8147,0;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;13.3209,-3.1677,0;12.5542,-2.5257,0;-9.0242,.7872,0;.9521,-1.8113,0;5.3861,-2.347,0;16.0306,1.7222,0;16.9777,-1.086,0;13.123,2.3143,0;-5.9443,5.7495,0;12.467,-4.0831,0;
DuplicatesDB13467
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13467.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13467.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13467.sdf