CompChem-Database: details for selected entry

ChEBI2328 (554)

FormulaC21H26O5
MW358.43
InChIKeySLMFJWTXIZCNBN-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms52
Number_Heavy_Atoms26
Number_Rings3
Number_Bonds54
Rotat_Bonds6
Unbranched_Chain3
Chiral_Centers3
ONatoms5
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP3.76
logP3.9895
PSA53.99
MR99.308
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-146.84607
PM7_Total_Energy_ev-4405.05505
PM7_Electronic_Energy_ev-36556.89152
PM7_Dipole_Debye4.15592
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.458
PM7_LUMO_Energy_ev-0.735
PM7_COSMO_Area_square_ang374
PM7_COSMO_Volue_cubic_ang446.97
PM7_Electron_Affinity_ev0.735
PM7_Ionization_Energy_ev8.458
PM7_Energy_Gap_ev7.723
PM7_Global_Hardness_ev3.8615
PM7_Global_Softness_ev0.25896672277612326
PM7_Chemical_Potential_ev-4.5965
PM7_Electronigativity_ev4.5965
PM7_Back_Donation_Energy_ev-0.965375
PM7_Electrophilicity_ev2.7357001489058654
OPENEYE_Name(2~{S},3~{R},3~{a}~{S})-2-(3,4-dimethoxyphenyl)-3~{a}-methoxy-3-methyl-5-propyl-2,3-dihydrobenzofuran-6-one
SMILESc1cc(c(cc1C2C(C3(C=C(C(=O)C=C3O2)CCC)OC)C)OC)OC
Canonical_SMILESCCCC1=C[C@@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC
InChI1/C21H26O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h8-13,20H,6-7H2,1-5H3
InChI_3D1S/C21H26O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h8-13,20H,6-7H2,1-5H3/t13-,20+,21+/m1/s1
AuxInfo1/0/N:16,15,17,18,19,21,20,1,2,3,7,8,13,4,9,11,5,6,10,12,14,22,24,25,26,23/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d8;d7;s7s9;s4;s12;s8s10s13;s13;;;;;s9;s16s20;d11;s10s12;s5s17;s6s18;s14s19;s1;s2;s3;s7;s8;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:4.9804,.8639,0;5.7265,1.5299,0;3.8212,2.155,0;4.0289,1.1715,0;5.5188,2.5134,0;4.5652,2.831,0;.868,1.5138,0;.868,-.4978,0;;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;4.2093,-1.1876,0;.1372,-2.2319,0;7.7741,3.3656,0;5.1026,4.4775,0;2.018,-2.7367,0;-.8653,-.5013,0;-.3641,-1.3666,0;-.8675,1.5032,0;2.6938,1.3169,0;6.8244,3.6788,0;4.3586,3.8094,0;1.9154,-1.742,0;5.0837,.3747,0;6.2016,1.374,0;3.3455,2.3088,0;.868,2.0138,0;.8677,-.9978,0;3.6574,.1677,0;2.4904,-.7693,0;4.4593,-.7546,0;4.6423,-1.4376,0;3.9593,-1.6206,0;.5699,-1.9812,0;-.2955,-2.4825,0;.3878,-2.6645,0;7.6175,2.8908,0;7.9306,3.8405,0;8.2489,3.2091,0;5.4367,4.1055,0;4.7686,4.8495,0;5.4747,4.8116,0;2.5153,-2.6854,0;1.5206,-2.788,0;2.0692,-3.2341,0;-1.1159,-.0686,0;-1.298,-.7519,0;-.7967,-1.6172,0;.0686,-1.1159,0;
DuplicatesChEBI2328
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2328.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2328.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2328.sdf