CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108660 (9281)

Formula C₁₇H₁₄O₃

MW 266.3

InChIKey RTORNQDWFDEDPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.6804

PSA 39.44

MR 78.429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.27739

PM7_Total_Energy_ev -3161.9953

PM7_Electronic_Energy_ev -20454.72703

PM7_Dipole_Debye 5.09411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 298.67

PM7_COSMO_Volue_cubic_ang 317.29

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 3.042261360932667

OPENEYE_Name 7-benzyloxy-4-methyl-chromen-2-one

SMILES c1ccc(cc1)COc2ccc3c(c2)oc(=O)cc3C

Canonical_SMILES O=c1cc(C)c2c(o1)cc(cc2)OCc1ccccc1

InChI 1/C17H14O3/c1-12-9-17(18)20-16-10-14(7-8-15(12)16)19-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3

InChI_3D 1S/C17H14O3/c1-12-9-17(18)20-16-10-14(7-8-15(12)16)19-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3

AuxInfo 1/0/N:16,1,2,3,5,6,7,4,13,8,17,14,10,12,9,11,15,18,20,19/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;;s9d13;s13;s14;s10;d15;s11s15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;s17;s17;/rC:-4.3346,-.5125,0;-4.3405,.4875,0;-3.4685,-1.0124,0;.868,-.4978,0;-3.4715,.9927,0;-2.5995,-.5072,0;;.868,1.5138,0;1.736,-.0012,0;-2.5966,.4979,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5999,-1.5032,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-4.7669,-.7638,0;-4.7746,.7356,0;-3.4677,-1.5124,0;.8677,-.9978,0;-3.4745,1.4927,0;-2.1665,-.7572,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.9833,1.4328,0;-1.4807,.5682,0;

Duplicates CHEMBL108660

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108660.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108660.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108660.sdf

Formula	C₁₇H₁₄O₃
MW	266.3
InChIKey	RTORNQDWFDEDPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.6804
PSA	39.44
MR	78.429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.27739
PM7_Total_Energy_ev	-3161.9953
PM7_Electronic_Energy_ev	-20454.72703
PM7_Dipole_Debye	5.09411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	298.67
PM7_COSMO_Volue_cubic_ang	317.29
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	3.042261360932667
OPENEYE_Name	7-benzyloxy-4-methyl-chromen-2-one
SMILES	c1ccc(cc1)COc2ccc3c(c2)oc(=O)cc3C
Canonical_SMILES	O=c1cc(C)c2c(o1)cc(cc2)OCc1ccccc1
InChI	1/C17H14O3/c1-12-9-17(18)20-16-10-14(7-8-15(12)16)19-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChI_3D	1S/C17H14O3/c1-12-9-17(18)20-16-10-14(7-8-15(12)16)19-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
AuxInfo	1/0/N:16,1,2,3,5,6,7,4,13,8,17,14,10,12,9,11,15,18,20,19/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;;s9d13;s13;s14;s10;d15;s11s15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;s17;s17;/rC:-4.3346,-.5125,0;-4.3405,.4875,0;-3.4685,-1.0124,0;.868,-.4978,0;-3.4715,.9927,0;-2.5995,-.5072,0;;.868,1.5138,0;1.736,-.0012,0;-2.5966,.4979,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5999,-1.5032,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;-4.7669,-.7638,0;-4.7746,.7356,0;-3.4677,-1.5124,0;.8677,-.9978,0;-3.4745,1.4927,0;-2.1665,-.7572,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.9833,1.4328,0;-1.4807,.5682,0;
Duplicates	CHEMBL108660
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108660.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108660.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108660.sdf