CompChem-Database: details for selected entry

ChEBI2365 (563)

FormulaC15H20O4
MW264.32
InChIKeyJLIDBLDQVAYHNE-HCKMINDGNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms39
Number_Heavy_Atoms19
Number_Rings1
Number_Bonds39
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers1
ONatoms4
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP1.14
logP2.2499
PSA74.6
MR73.5946
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-160.37592
PM7_Total_Energy_ev-3293.74029
PM7_Electronic_Energy_ev-22920.6908
PM7_Dipole_Debye3.08396
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.959
PM7_LUMO_Energy_ev-1.051
PM7_COSMO_Area_square_ang290.3
PM7_COSMO_Volue_cubic_ang338.87
PM7_Electron_Affinity_ev1.051
PM7_Ionization_Energy_ev9.959
PM7_Energy_Gap_ev8.908
PM7_Global_Hardness_ev4.454
PM7_Global_Softness_ev0.224517287831163
PM7_Chemical_Potential_ev-5.505
PM7_Electronigativity_ev5.505
PM7_Back_Donation_Energy_ev-1.1135
PM7_Electrophilicity_ev3.4020010103277953
OPENEYE_Name(2~{Z},4~{E})-5-[(1~{S})-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid
SMILESC1=C(C(C(CC1=O)(C)C)(C=CC(=CC(=O)O)C)O)C
Canonical_SMILESOC(=O)/C=C(C=C[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C
InChI1/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/f/h17H
InChI_3D1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
AuxInfo1/1/N:13,12,14,15,4,6,5,1,9,7,2,3,8,11,10,16,17,18,19/E:(3,4)(17,18)/F:13,12,14,15,4,6,5,1,9,7,2,3,8,11,10,16,18,17,19/E:(3,4)/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w4;s4w5;s5;s3;s2s6;s9s10;s2;s7;s11;s11;d3;d8;s8;s10;s1;s4;s5;s6;s9;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2346,1.9602,0;-4.8634,2.5494,0;-2.5903,1.1954,0;-4.2191,1.7846,0;-4.5232,3.4898,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-4.5592,.8443,0;-.6443,2.7752,0;1.1275,3.3488,0;1.7328,-.0038,0;-3.5387,3.6653,0;-5.1675,4.2545,0;-1.4725,3.1448,0;0,-.5,0;-3.0645,2.4304,0;-5.3556,2.4616,0;-2.7604,.7252,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.0891,.6742,0;-5.0294,1.0143,0;-4.7293,.3741,0;-.2619,3.0973,0;-1.0267,2.453,0;-.9664,3.1576,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;-4.9974,4.7247,0;-1.9652,3.2297,0;
DuplicatesChEBI2365;ChEBI18657;ChEBI18743;ChEBI22152_s0;ChEBI28937;ChEBI62426_s0;ChEBI62431_s0;ChEBI93815_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2365.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2365.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2365.sdf