CompChem-Database: details for selected entry

ChEBI195305 (108439)

FormulaC20H20O4
MW324.38
InChIKeyMHZSOCMWYDLRRH-QWOVJGMINA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms44
Number_Heavy_Atoms24
Number_Rings3
Number_Bonds46
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors1
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP2.79
logP3.7568
PSA66.76
MR92.9753
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-125.60354
PM7_Total_Energy_ev-3907.50672
PM7_Electronic_Energy_ev-30186.62309
PM7_Dipole_Debye2.50255
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.225
PM7_LUMO_Energy_ev-0.652
PM7_COSMO_Area_square_ang332.98
PM7_COSMO_Volue_cubic_ang391.21
PM7_Electron_Affinity_ev0.652
PM7_Ionization_Energy_ev9.225
PM7_Energy_Gap_ev8.573
PM7_Global_Hardness_ev4.2865
PM7_Global_Softness_ev0.23329056339671062
PM7_Chemical_Potential_ev-4.9385
PM7_Electronigativity_ev4.9385
PM7_Back_Donation_Energy_ev-1.071625
PM7_Electrophilicity_ev2.8448363758310977
OPENEYE_Name6-hydroxy-3-methyl-8-(2-phenylethyl)-2,5-dihydro-1-benzoxepine-7-carboxylic acid
SMILESc1ccc(cc1)CCc2cc3c(c(c2C(=O)O)O)CC=C(CO3)C
Canonical_SMILESCC1=CCc2c(OC1)cc(c(c2O)C(=O)O)CCc1ccccc1
InChI1/C20H20O4/c1-13-7-10-16-17(24-12-13)11-15(18(19(16)21)20(22)23)9-8-14-5-3-2-4-6-14/h2-7,11,21H,8-10,12H2,1H3,(H,22,23)/f/h22H
InChI_3D1S/C20H20O4/c1-13-7-10-16-17(24-12-13)11-15(18(19(16)21)20(22)23)9-8-14-5-3-2-4-6-14/h2-7,11,21H,8-10,12H2,1H3,(H,22,23)
AuxInfo1/1/N:18,1,2,3,4,5,13,19,20,16,6,17,14,9,10,8,11,7,12,15,23,21,24,22/E:(3,4)(5,6)(22,23)/F:18,1,2,3,4,5,13,19,20,16,6,17,14,9,10,8,11,7,12,15,23,24,21,22/E:(3,4)(5,6)/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;d13;s7;s8s13;s14;s14;s9;s10s19;d15;s11s17;s12;s15;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;/rC:8.2852,-3.0311,0;7.4185,-3.5299,0;8.2924,-2.031,0;6.5501,-3.0237,0;7.424,-1.5248,0;3.0837,-1.0052,0;3.9596,.4979,0;2.222,.5029,0;6.5484,-2.0185,0;3.9567,-.5076,0;2.2192,-.5026,0;3.0895,1.006,0;.4384,.9159,0;;4.8276,.9945,0;1.429,1.1418,0;.436,-.9143,0;-1,.0007,0;5.6845,-1.5149,0;4.8206,-1.0112,0;5.6916,.4911,0;1.4241,-1.1362,0;3.091,2.006,0;4.8315,1.9945,0;8.7172,-3.2829,0;7.4172,-4.0299,0;8.7268,-1.7835,0;6.1168,-3.2731,0;7.4275,-1.0248,0;3.0816,-1.5052,0;.1262,1.3065,0;1.2129,1.5927,0;1.821,1.4522,0;.4365,-1.4143,0;-.0516,-1.0249,0;-1.0004,-.4993,0;-.9996,.5007,0;-1.5,.0011,0;5.4327,-1.9468,0;5.9363,-1.0829,0;5.0724,-.5793,0;4.5688,-1.4432,0;2.6584,2.2566,0;5.2655,2.2428,0;
DuplicatesChEBI195305
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195305.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195305.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195305.sdf