CHEMBL5199561 (2542540) |
Formula | C20H32O2 |
MW | 304.47 |
InChIKey | IPWQQPWOJGHOQI-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 54 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 56 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 7 |
ONatoms | 2 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.99 |
logP | 4.0831 |
PSA | 40.46 |
MR | 93.0656 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -102.99349 |
PM7_Total_Energy_ev | -3479.44441 |
PM7_Electronic_Energy_ev | -31541.56552 |
PM7_Dipole_Debye | 2.96064 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.303 |
PM7_LUMO_Energy_ev | 1.034 |
PM7_COSMO_Area_square_ang | 312.83 |
PM7_COSMO_Volue_cubic_ang | 409.58 |
PM7_Electron_Affinity_ev | -1.034 |
PM7_Ionization_Energy_ev | 9.303 |
PM7_Energy_Gap_ev | 10.337 |
PM7_Global_Hardness_ev | 5.1685 |
PM7_Global_Softness_ev | 0.19347973299796847 |
PM7_Chemical_Potential_ev | -4.1345 |
PM7_Electronigativity_ev | 4.1345 |
PM7_Back_Donation_Energy_ev | -1.292125 |
PM7_Electrophilicity_ev | 1.653680008706588 |
OPENEYE_Name | (2~{S},3~{S},4~{S},7~{S},11~{S},12~{R},15~{S})-4,11,12,15-tetramethyl-8-methylene-tricyclo[9.3.1.0^{2,7}]pentadec-1(14)-ene-3,4-diol |
SMILES | C1=C2C3C(C(=C)CCC(C2C)(C(C1)C)C)CCC(C3O)(C)O |
Canonical_SMILES | C=C1CC[C@@]2(C)[C@H](C)CC=C([C@@H]3[C@@H]1CC[C@]([C@H]3O)(C)O)[C@H]2C |
InChI | 1/C20H32O2/c1-12-8-10-19(4)13(2)6-7-16(14(19)3)17-15(12)9-11-20(5,22)18(17)21/h7,13-15,17-18,21-22H,1,6,8-11H2,2-5H3 |
InChI_3D | 1S/C20H32O2/c1-12-8-10-19(4)13(2)6-7-16(14(19)3)17-15(12)9-11-20(5,22)18(17)21/h7,13-15,17-18,21-22H,1,6,8-11H2,2-5H3/t13-,14-,15-,17+,18+,19+,20+/m1/s1 |
AuxInfo | 1/0/N:4,18,17,19,20,5,1,6,8,7,9,3,13,11,12,2,10,14,15,16,21,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s6;;s8;s2;s2;s3s8s10;s5;s10;s7s11s13;s9s14;s11;s13;s15;s16;s14;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:-3.7693,1.7322,0;-2.7108,1.7318,0;-.3874,2.6643,0;1.3617,2.7209,0;-4.3006,2.6426,0;-.8247,3.6348,0;-1.8132,4.009,0;.1066,1.0605,0;;-1.7274,1.2352,0;-2.1866,2.6426,0;-.7586,1.6742,0;-3.7693,3.5587,0;-1.8311,.1825,0;-2.707,3.5607,0;-.9688,-.439,0;-1.4175,3.2817,0;-5.4134,4.1583,0;-3.1117,5.2633,0;.018,-1.8843,0;-2.5908,-1.394,0;-1.6848,-1.1371,0;-4.0184,1.2987,0;1.5976,3.1617,0;1.6256,2.2962,0;-4.6828,2.3203,0;-4.6837,2.9639,0;-.7747,4.1323,0;-.3312,3.7153,0;-2.1402,4.3872,0;-1.5268,4.4189,0;.3217,1.5119,0;.5882,.926,0;.4986,.0375,0;.1238,-.4844,0;-1.321,.944,0;-1.8041,2.3205,0;-1.1238,2.0158,0;-3.6828,4.0512,0;-2.3125,.3176,0;-1.0979,2.8971,0;-1.0329,3.6012,0;-1.737,3.6662,0;-5.5847,3.6886,0;-5.242,4.6281,0;-5.8831,4.3297,0;-3.5982,5.1476,0;-2.6253,5.3789,0;-3.2274,5.7497,0;.4309,-1.6023,0;-.395,-2.1662,0;.2999,-2.2972,0;-3.0894,-1.4312,0;-1.5616,-1.6216,0; |
Duplicates | CHEMBL5199561 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199561.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199561.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199561.sdf |