CompChem-Database: details for selected entry

CHEMBL100433 (454)

FormulaC22H22O5
MW366.41
InChIKeyZNXJSIVEELMZBL-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms49
Number_Heavy_Atoms27
Number_Rings4
Number_Bonds52
Rotat_Bonds4
Unbranched_Chain3
Chiral_Centers0
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP4.04
logP4.3042
PSA65.74
MR102.807
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-131.75959
PM7_Total_Energy_ev-4474.33471
PM7_Electronic_Energy_ev-33570.30803
PM7_Dipole_Debye2.33469
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.402
PM7_LUMO_Energy_ev-1.054
PM7_COSMO_Area_square_ang388.42
PM7_COSMO_Volue_cubic_ang432.03
PM7_Electron_Affinity_ev1.054
PM7_Ionization_Energy_ev9.402
PM7_Energy_Gap_ev8.348
PM7_Global_Hardness_ev4.174
PM7_Global_Softness_ev0.23957834211787254
PM7_Chemical_Potential_ev-5.228
PM7_Electronigativity_ev5.228
PM7_Back_Donation_Energy_ev-1.0435
PM7_Electrophilicity_ev3.274075706756109
OPENEYE_Name7-[(~{E})-3-(4-oxo-1-oxaspiro[4.5]dec-2-en-2-yl)but-2-enoxy]chromen-2-one
SMILESc1cc(cc2c1ccc(=O)o2)OCC=C(C3=CC(=O)C4(O3)CCCCC4)C
Canonical_SMILESO=c1ccc2c(o1)cc(cc2)OC/C=C(/C1=CC(=O)C2(O1)CCCCC2)C
InChI1/C22H22O5/c1-15(18-14-20(23)22(27-18)10-3-2-4-11-22)9-12-25-17-7-5-16-6-8-21(24)26-19(16)13-17/h5-9,13-14H,2-4,10-12H2,1H3
InChI_3D1S/C22H22O5/c1-15(18-14-20(23)22(27-18)10-3-2-4-11-22)9-12-25-17-7-5-16-6-8-21(24)26-19(16)13-17/h5-9,13-14H,2-4,10-12H2,1H3/b15-9+
AuxInfo1/0/N:21,15,16,17,1,7,2,8,13,18,19,22,3,9,14,4,6,10,5,11,12,20,23,24,27,25,26/E:(3,4)(10,11)/rA:49nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;;d9;s9;s8;;s10w13;;s15;s15;s16;s17;s11s18s19;s14;s13;d11;d12;s5s12;s10s20;s6s22;s1;s2;s3;s7;s8;s9;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-5.2516,.9004,0;-4.3286,.4927,0;-5.9245,.1485,0;3.4774,1.0034,0;-2.5966,.4979,0;-3.4641,.9953,0;-6.247,-2.5654,0;-5.2466,-2.4574,0;-6.838,-1.745,0;-4.8344,-1.5364,0;-6.4258,-.8241,0;-5.4174,-.7239,0;-3.4671,1.9953,0;-1.732,1.0005,0;-6.9193,.2501,0;4.3446,1.5014,0;2.6052,1.5109,0;-4.431,-.511,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-5.357,1.3892,0;-2.5951,-.0021,0;-6.1089,-3.0459,0;-6.6968,-2.7838,0;-4.7615,-2.5785,0;-5.2809,-2.9562,0;-7.1866,-2.1035,0;-7.2518,-1.4643,0;-4.4854,-1.1784,0;-4.4208,-1.8174,0;-6.9106,-.7015,0;-6.3887,-.3254,0;-3.9671,1.9938,0;-2.9671,1.9968,0;-3.4686,2.4953,0;-1.9833,1.4328,0;-1.4807,.5682,0;
DuplicatesCHEMBL100433
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100433.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100433.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100433.sdf