CompChem-Database: details for selected entry

ChEBI192050_s0 (105742)

FormulaC39H64O13
MW740.93
InChIKeyZJCKMLSMXPLTKX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms116
Number_Heavy_Atoms52
Number_Rings8
Number_Bonds123
Rotat_Bonds13
Unbranched_Chain2
Chiral_Centers22
ONatoms13
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors7
OpenEye_HB_Acceptors13
Lipinski_HB_Donors7
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP3.67
logP1.4422
PSA196.99
MR186.836
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-605.73113
PM7_Total_Energy_ev-9494.34953
PM7_Electronic_Energy_ev-115126.58882
PM7_Dipole_Debye1.24105
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.574
PM7_LUMO_Energy_ev0.651
PM7_COSMO_Area_square_ang667.73
PM7_COSMO_Volue_cubic_ang884.66
PM7_Electron_Affinity_ev-0.651
PM7_Ionization_Energy_ev9.574
PM7_Energy_Gap_ev10.225
PM7_Global_Hardness_ev5.1125
PM7_Global_Softness_ev0.19559902200489
PM7_Chemical_Potential_ev-4.4615
PM7_Electronigativity_ev4.4615
PM7_Back_Donation_Energy_ev-1.278125
PM7_Electrophilicity_ev1.9466975305623473
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{S})-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1~{S},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{S},12~{R},13~{R},16~{R},18~{R})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2)CC[C@H]2[C@H]3CC[C@]3([C@@H]2C[C@H]2[C@@H]3[C@@H](C)[C@@]3(O2)CC[C@@H](CO3)C)C)C)[C@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI1/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-33(46)34(30(43)27(16-41)50-36)51-35-32(45)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3
InChI_3D1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-33(46)34(30(43)27(16-41)50-36)51-35-32(45)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36-,37+,38-,39-/m0/s1
AuxInfo1/0/N:34,35,36,37,1,2,4,5,3,7,6,8,10,9,38,39,11,17,18,12,20,13,14,15,19,27,28,16,23,24,21,25,26,22,29,30,31,32,33,49,50,45,46,44,47,48,40,51,42,43,52,41/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;;;s1s10;s2;s3s13;s9s13;;s4s11;s16;s9s16;s5s10;;;s21;s22;s21;s22;s23;s24;s25;s26;s7s12s14;s6s15s16;s8s18;s17;s18;s31;s32;s27;s28;s11s33;s19s33;s27s29;s28s30;s21;s23;s24;s25;s26;s38;s39;s20s30;s22s29;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s44;s45;s46;s47;s48;s49;s50;/rC:-6.0452,-4.7792,0;-5.1676,-4.2826,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-5.1399,-1.2564,0;-7.7764,-2.7522,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-7.7865,-4.7675,0;-.8702,.5038,0;-6.9114,-4.2723,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-7.8413,-11.9545,0;-10.4748,-8.343,0;-8.7049,-12.4585,0;-11.3417,-7.8445,0;-7.8402,-10.9544,0;-9.6067,-7.8465,0;-9.5764,-11.9575,0;-11.3405,-6.8393,0;-8.7116,-10.4534,0;-9.6055,-6.8413,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-11.3015,-11.6635,0;-11.9436,-5.1965,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.5841,-10.9524,0;-10.4724,-6.3326,0;-6.1181,-11.6491,0;-7.5751,-13.7949,0;-11.9389,-9.4894,0;-7.243,-9.3095,0;-7.8826,-7.5463,0;-12.2873,-11.4955,0;-12.2882,-4.2578,0;-9.2587,-5.9034,0;-9.3527,-9.686,0;-5.7268,-5.1647,0;-6.3692,-5.16,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-5.456,-.869,0;-4.8135,-.8776,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-1.1906,.8877,0;-.5481,.8862,0;-6.4769,-4.0248,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;-7.6689,-12.4238,0;-10.7962,-8.726,0;-9.0253,-12.8425,0;-11.8341,-7.7576,0;-7.3478,-11.0413,0;-9.4371,-8.3169,0;-9.7456,-12.428,0;-11.8328,-6.9265,0;-8.3901,-10.0704,0;-9.1134,-6.9297,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.0219,-3.323,0;-8.2093,-4.0048,0;-3.7701,-2.774,0;-3.1694,-1.9745,0;-3.07,-2.6746,0;-11.3855,-12.1564,0;-11.2175,-11.1706,0;-12.413,-5.3688,0;-11.4742,-5.0242,0;-5.7964,-12.0319,0;-7.7443,-14.2654,0;-12.4313,-9.5766,0;-6.7507,-9.2222,0;-7.562,-7.93,0;-12.6065,-11.8804,0;-12.7809,-4.1723,0;
DuplicatesChEBI192050_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192050_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192050_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192050_s0.sdf