CompChem-Database: details for selected entry

ChEBI190842_s0 (104725)

FormulaC39H64O13
MW740.93
InChIKeyXERVTTUAMKCJIM-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
XLogP3.33
logP1.4422
PSA196.99
MR186.836
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-609.11121
PM7_Total_Energy_ev-9494.66802
PM7_Electronic_Energy_ev-116201.79786
PM7_Dipole_Debye3.57997
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.65
PM7_LUMO_Energy_ev1.145
PM7_COSMO_Area_square_ang678.96
PM7_COSMO_Volue_cubic_ang898.86
PM7_Electron_Affinity_ev-1.145
PM7_Ionization_Energy_ev9.65
PM7_Energy_Gap_ev10.795
PM7_Global_Hardness_ev5.3975
PM7_Global_Softness_ev0.18527095877721167
PM7_Chemical_Potential_ev-4.2525
PM7_Electronigativity_ev4.2525
PM7_Back_Donation_Energy_ev-1.349375
PM7_Electrophilicity_ev1.675197429365447
OPENEYE_Name(2~{S},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[[(2~{S},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-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-2-yl]methoxy]tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
Canonical_SMILESOC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3CC[C@@]4([C@@H](C3)CC[C@H]3[C@H]4CC[C@]4([C@@H]3C[C@H]3[C@@H]4[C@@H](C)[C@@]4(O3)CC[C@@H](CO4)C)C)C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI1/C39H64O13/c1-18-7-12-39(48-16-18)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)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h18-36,40-46H,5-17H2,1-4H3
InChI_3D1S/C39H64O13/c1-18-7-12-39(48-16-18)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)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/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:34,35,36,37,1,2,4,5,3,7,6,8,10,9,38,11,39,17,18,12,20,13,14,15,19,27,28,16,24,23,22,21,26,25,30,29,31,32,33,50,47,46,45,44,49,48,52,40,51,43,42,41/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;;;s1s10;s2;s3s13;s9s13;;s4s11;s16;s9s16;s5s10;;;s21;s22;s21;s22;s24;s23;s25;s26;s7s12s14;s6s15s16;s8s18;s17;s18;s31;s32;s27;s28;s11s33;s19s33;s28s29;s27s30;s21;s22;s23;s24;s25;s26;s38;s20s29;s30s39;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;-10.4748,-8.343,0;-16.7681,-7.5018,0;-11.3417,-7.8445,0;-16.7758,-6.5018,0;-9.6067,-7.8465,0;-15.9012,-8.0002,0;-15.9076,-5.995,0;-11.3405,-6.8393,0;-9.6055,-6.8413,0;-15.033,-7.4935,0;-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;-14.7944,-4.6448,0;-13.0637,-7.1446,0;-1.7445,.0029,0;-1.76,-2.013,0;-10.4724,-6.3326,0;-15.0318,-6.4883,0;-9.3527,-9.686,0;-17.3605,-9.1485,0;-11.9389,-9.4894,0;-18.4971,-6.8171,0;-7.8826,-7.5463,0;-14.7712,-9.3365,0;-14.1583,-3.8732,0;-9.2587,-5.9034,0;-14.0483,-7.319,0;-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;-10.7962,-8.726,0;-17.261,-7.4177,0;-11.8341,-7.7576,0;-16.9495,-6.0329,0;-9.4371,-8.3169,0;-16.2215,-8.3841,0;-16.2316,-5.6142,0;-11.5128,-6.3699,0;-9.1134,-6.9297,0;-14.8607,-7.9628,0;.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;-15.1802,-4.3267,0;-14.4086,-4.9628,0;-12.9765,-7.6369,0;-13.1509,-6.6522,0;-9.5248,-10.1555,0;-17.8525,-9.2371,0;-12.4313,-9.5766,0;-18.8211,-6.4363,0;-7.562,-7.93,0;-14.9405,-9.807,0;-14.3334,-3.4048,0;
DuplicatesChEBI190842_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190842_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190842_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190842_s0.sdf