CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111309 (12305)

Formula C₁₈H₁₆O₃

MW 280.32

InChIKey OLKYAFAQLVOQDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

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 3.86

logP 3.9888

PSA 39.44

MR 83.395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.62382

PM7_Total_Energy_ev -3312.04217

PM7_Electronic_Energy_ev -22348.46393

PM7_Dipole_Debye 4.26782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 313.23

PM7_COSMO_Volue_cubic_ang 336.47

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 2.8700403943255592

OPENEYE_Name 7-benzyloxy-3,4-dimethyl-chromen-2-one

SMILES c1ccc(cc1)COc2ccc3c(c2)oc(=O)c(c3C)C

Canonical_SMILES O=c1oc2cc(OCc3ccccc3)ccc2c(c1C)C

InChI 1/C18H16O3/c1-12-13(2)18(19)21-17-10-15(8-9-16(12)17)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3

InChI_3D 1S/C18H16O3/c1-12-13(2)18(19)21-17-10-15(8-9-16(12)17)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,5,6,7,4,8,18,13,14,10,12,9,11,15,19,21,20/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;s9;d13;s14;s13;s14;s10;d15;s11s15;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;/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;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3408,-.5059,0;-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;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.7731,-.7571,0;4.0896,-.9383,0;-1.9833,1.4328,0;-1.4807,.5682,0;

Duplicates CHEMBL111309

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111309.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111309.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111309.sdf

Formula	C₁₈H₁₆O₃
MW	280.32
InChIKey	OLKYAFAQLVOQDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
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	3.86
logP	3.9888
PSA	39.44
MR	83.395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.62382
PM7_Total_Energy_ev	-3312.04217
PM7_Electronic_Energy_ev	-22348.46393
PM7_Dipole_Debye	4.26782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	313.23
PM7_COSMO_Volue_cubic_ang	336.47
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	2.8700403943255592
OPENEYE_Name	7-benzyloxy-3,4-dimethyl-chromen-2-one
SMILES	c1ccc(cc1)COc2ccc3c(c2)oc(=O)c(c3C)C
Canonical_SMILES	O=c1oc2cc(OCc3ccccc3)ccc2c(c1C)C
InChI	1/C18H16O3/c1-12-13(2)18(19)21-17-10-15(8-9-16(12)17)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChI_3D	1S/C18H16O3/c1-12-13(2)18(19)21-17-10-15(8-9-16(12)17)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,5,6,7,4,8,18,13,14,10,12,9,11,15,19,21,20/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;s9;d13;s14;s13;s14;s10;d15;s11s15;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;/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;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;4.3408,-.5059,0;-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;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.5919,-.0736,0;4.7731,-.7571,0;4.0896,-.9383,0;-1.9833,1.4328,0;-1.4807,.5682,0;
Duplicates	CHEMBL111309
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111309.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111309.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111309.sdf