CompChem-Database: details for selected entry

ChEBI189916_p0 (104032)

FormulaC46H69NO12
MW828.05
InChIKeyCWFCYVRIWJMEIN-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms59
Number_Rings9
Number_Bonds136
Rotat_Bonds12
Unbranched_Chain4
Chiral_Centers19
ONatoms13
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors12
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP6.74
logP6.3386
PSA163.63
MR222.47
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-503.97571
PM7_Total_Energy_ev-10310.78968
PM7_Electronic_Energy_ev-149744.44363
PM7_Dipole_Debye1.88099
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.008
PM7_LUMO_Energy_ev0.6
PM7_COSMO_Area_square_ang658.26
PM7_COSMO_Volue_cubic_ang1055.73
PM7_Electron_Affinity_ev-0.6
PM7_Ionization_Energy_ev9.008
PM7_Energy_Gap_ev9.608
PM7_Global_Hardness_ev4.804
PM7_Global_Softness_ev0.20815986677768525
PM7_Chemical_Potential_ev-4.204
PM7_Electronigativity_ev4.204
PM7_Back_Donation_Energy_ev-1.201
PM7_Electrophilicity_ev1.8394687760199833
OPENEYE_Name(~{E})-5-[[(~{S})-hydroxy-[(2~{R},5~{S},6~{S})-2-hydroxy-5-methyl-6-[1-[[(1~{S},2~{S},3'~{R},4~{R},5'~{S},6~{S},8~{S},10~{R})-3',5',10-trimethylspiro[3,7,12-trioxatricyclo[6.3.1.0^{2,6}]dodecane-4,2'-piperidine]-8-yl]methyl]vinyl]tetrahydropyran-2-yl]methyl]-methyl-dispiro[BLAH]yl]pent-4-enoic acid
SMILESC1=CC2(CCC3(O2)C(CC4C(O3)CC(O4)C(C5(CCC(C(O5)C(=C)CC67CC(CC(O6)C8C(O7)CC9(O8)C(CC(CN9)C)C)C)C)O)O)C)OC(C1)C=CCCC(=O)O
Canonical_SMILESOC(=O)CC/C=C/[C@@H]1CC=C[C@@]2(O1)CC[C@]1(O2)O[C@H]2C[C@@H](O[C@H]2C[C@@H]1C)[C@@H]([C@@]1(O)CC[C@@H]([C@H](O1)C(=C)C[C@@]12C[C@H](C)C[C@H](O1)[C@H]1[C@@H](O2)C[C@]2(O1)NC[C@H](C[C@H]2C)C)C)O
InChI1/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-10,14,26-28,30-37,39-41,47,50-51H,4,8,11-13,15-25H2,1-3,5-6H3,(H,48,49)/f/h48H
InChI_3D1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-10,14,26-28,30-37,39-41,47,50-51H,4,8,11-13,15-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28+,30-,31+,32-,33+,34+,35+,36-,37+,39+,40+,41+,42+,43+,44-,45-,46-/m1/s1
AuxInfo1/1/N:41,39,38,3,40,42,5,43,1,4,8,45,9,2,12,10,11,13,14,15,17,16,44,18,19,25,23,22,6,24,26,20,27,29,28,32,30,7,21,31,46,33,36,34,37,35,47,48,57,59,58,51,49,54,55,53,52,50,56/E:(48,49)/F:41,39,38,3,40,42,5,43,1,4,8,45,9,2,12,10,11,13,14,15,17,16,44,18,19,25,23,22,6,24,26,20,27,29,28,32,30,7,21,31,46,33,36,34,37,35,47,57,48,59,58,51,49,54,55,53,52,50,56/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;d3;;s1;;;s10;s9;;;;;;;;s4s8;s6;s9s21;s13s19;s13;s14s16;s15;s15;s14;s17s27;s18;s28s30;s17;s2s10;s18s24;s11s26;s16;s12;s22;s23;s24;s25;s26;s5;s6s36;s7s43;s32s37;s19s34;d7;s20s33;s21s37;s27s32;s31s34;s29s35;s28s36;s30s36;s33s35;s7;s37;s46;s1;s2;s3;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s57;s58;s59;/rC:-5.7001,-5.3244,0;-6.1714,-4.4423,0;2.458,3.3146,0;-2.8696,-5.6766,0;-1.9192,-5.3657,0;1.4725,3.1448,0;.3142,-7.3687,0;-4.7007,-5.3573,0;;-6.6336,-3.456,0;-6.8092,-2.4716,0;-.8675,.4975,0;1.6391,8.7536,0;1.9457,5.3835,0;-6.5792,-.3957,0;.5811,5.7549,0;-4.0356,-.0726,0;-.38,6.9963,0;-.0655,9.0611,0;-4.1724,-4.5082,0;.8675,1.5027,0;.8675,.4975,0;.8755,9.3994,0;1.4615,7.7695,0;1.4491,6.2515,0;-6.7164,-1.3862,0;-5.6528,-.0193,0;1.0777,4.887,0;-4.8635,-.6334,0;-.2447,6.0055,0;.7394,5.828,0;-4.3131,.8882,0;-5.6431,-3.5933,0;.5205,7.4311,0;-5.9272,-2.0004,0;-.2869,5.2584,0;-.8675,1.5027,0;2.5912,.7997,0;.0065,10.9184,0;3.2115,7.7626,0;2.3171,6.7481,0;-8.3818,-.8487,0;-1.1747,-6.0334,0;.8327,3.9134,0;-.4303,-6.7011,0;-2.5903,1.1954,0;-.243,8.0769,0;1.2646,-7.0579,0;-4.6436,-3.6262,0;0,2.0104,0;-5.3126,.9211,0;1.2123,6.7091,0;-5.0008,-1.6239,0;.4319,4.1234,0;-.8905,5.242,0;-5.2065,-2.6936,0;.1082,-8.3473,0;-1.2132,2.441,0;-2.7659,2.1799,0;-5.9643,-5.7489,0;-6.6711,-4.4259,0;2.6308,3.7837,0;2.7779,2.9303,0;-2.9726,-6.1659,0;-1.8162,-4.8765,0;-4.8037,-5.8466,0;-4.2367,-5.5437,0;.321,-.3833,0;-.321,-.3833,0;-7.1324,-3.4919,0;-6.6501,-3.9558,0;-6.9974,-2.0083,0;-7.2896,-2.6103,0;-1.0376,.0273,0;-1.36,.5838,0;1.8908,9.1856,0;2.1082,8.5807,0;2.194,4.9496,0;2.3797,5.6318,0;-6.6841,.0932,0;-7.0789,-.4141,0;.3328,6.1889,0;.8294,5.321,0;-3.8,-.5136,0;-3.5724,.1156,0;-.8656,6.8773,0;-.5492,7.4668,0;-.5655,9.063,0;-.1504,9.5538,0;-3.779,-4.1996,0;1.3597,1.4149,0;1.0376,.0273,0;1.2598,9.7193,0;1.5464,7.2767,0;1.2008,6.6855,0;-6.9503,-1.8282,0;-5.7214,-.5145,0;1.3976,4.5027,0;-4.439,-.8975,0;-.7248,6.1452,0;.522,6.2782,0;-4.349,1.3869,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;-.4275,10.6701,0;.4405,11.1667,0;-.2418,11.3524,0;3.2135,8.2626,0;3.2096,7.2626,0;3.7115,7.7606,0;2.0688,7.1821,0;2.5654,6.3141,0;2.7511,6.9964,0;-8.2283,-.3729,0;-8.5354,-1.3246,0;-8.8577,-.6952,0;-1.5086,-6.4056,0;-.8409,-5.6612,0;1.217,4.2332,0;.4484,3.5935,0;-.0964,-6.3288,0;-.7641,-7.0733,0;-2.5025,.7032,0;-.7135,7.9078,0;.4804,-8.6811,0;-.8933,2.8253,0;-3.2361,2.35,0;
DuplicatesChEBI189916_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189916_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189916_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189916_p0.sdf