CompChem-Database: details for selected entry

CHEMBL5198956 (2541910)

FormulaC32H36O10
MW580.63
InChIKeyAGWLMFARPZQSQC-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms78
Number_Heavy_Atoms42
Number_Rings8
Number_Bonds85
Rotat_Bonds8
Unbranched_Chain2
Chiral_Centers9
ONatoms10
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors5
Lipinski_HB_Donors0
Lipinski_HB_Acceptors10
Lipinski_Violations1
XLogP30
XLogP2.96
logP3.3932
PSA117.88
MR147.363
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-248.6493
PM7_Total_Energy_ev-7364.08705
PM7_Electronic_Energy_ev-74528.90648
PM7_Dipole_Debye6.88946
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.281
PM7_LUMO_Energy_ev-0.879
PM7_COSMO_Area_square_ang539.5
PM7_COSMO_Volue_cubic_ang674.74
PM7_Electron_Affinity_ev0.879
PM7_Ionization_Energy_ev9.281
PM7_Energy_Gap_ev8.402
PM7_Global_Hardness_ev4.201
PM7_Global_Softness_ev0.23803856224708403
PM7_Chemical_Potential_ev-5.08
PM7_Electronigativity_ev5.08
PM7_Back_Donation_Energy_ev-1.05025
PM7_Electrophilicity_ev3.0714591763865746
OPENEYE_Name[(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] (~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESc1c(cc(c(c1OC)OC)OC)C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C
Canonical_SMILESCOc1c(OC)cc(cc1OC)/C=C/C(=O)O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C
InChI1/C32H36O10/c1-15(2)30-25(41-30)26-32(42-26)29(3)10-9-17-18(14-38-27(17)34)19(29)13-22-31(32,40-22)28(30)39-23(33)8-7-16-11-20(35-4)24(37-6)21(12-16)36-5/h7-8,11-12,15,19,22,25-26,28H,9-10,13-14H2,1-6H3
InChI_3D1S/C32H36O10/c1-15(2)30-25(41-30)26-32(42-26)29(3)10-9-17-18(14-38-27(17)34)19(29)13-22-31(32,40-22)28(30)39-23(33)8-7-16-11-20(35-4)24(37-6)21(12-16)36-5/h7-8,11-12,15,19,22,25-26,28H,9-10,13-14H2,1-6H3/b8-7+/t19-,22-,25-,26-,28+,29-,30-,31+,32+/m0/s1
AuxInfo1/0/N:27,28,26,29,30,31,10,11,13,15,1,2,16,14,32,3,7,8,17,4,5,18,12,6,20,19,9,21,22,25,23,24,34,33,39,40,41,35,42,36,38,37/E:(1,2)(4,5)(11,12)(20,21)(35,36)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;s3;w10;s11;s7;s8;s13;;s8s16;s16;;s19;;s15s17;s18s21;s19s22s23;s20s21;s22;;;;;;s25s27s28;d9;d12;s9s14;s18s23;s19s24;s20s25;s4s29;s5s30;s6s31;s12s21;s1;s2;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.3141,-4.8215,0;-5.6713,-4.0554,0;-7.2413,-4.4468,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-5.972,-5.7611,0;-6.2012,-3.2074,0;-4.9872,-5.9348,0;-4.0437,-3.463,0;-4.6865,-4.2291,0;-3.0589,-3.6367,0;-3.0176,-6.2821,0;-2.0328,-6.4557,0;-1.732,-4.75,0;-4.3445,-5.1687,0;-2.7169,-4.5764,0;-3.3596,-5.3424,0;-1.39,-5.6897,0;-3.7017,-4.4027,0;.5965,-6.0308,0;1.1941,-4.7491,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;.2544,-5.0912,0;-8.0893,-4.9768,0;0,-3,0;-7.1715,-3.4493,0;-2.0741,-3.8103,0;-4.0024,-6.1084,0;-1.048,-6.6294,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-1.25,0;-1.299,-1.25,0;-5.972,-6.2611,0;-6.4645,-5.848,0;-6.3722,-2.7375,0;-5.7518,-2.9882,0;-4.5542,-6.1848,0;-5.1582,-6.4046,0;-4.4767,-3.213,0;-3.8727,-2.9932,0;-5.0079,-4.6121,0;-2.9721,-3.1443,0;-3.1044,-6.7745,0;-2.1196,-6.9481,0;-1.2396,-4.6632,0;-3.3186,-4.7241,0;-4.0847,-4.0813,0;-3.3803,-4.0197,0;.1266,-6.2019,0;1.0663,-5.8598,0;.7675,-6.5007,0;1.0231,-4.2793,0;1.3651,-5.219,0;1.664,-4.5781,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.0834,-4.6213,0;
DuplicatesCHEMBL5198956
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198956.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198956.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198956.sdf