CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111264 (12251)

Formula C₁₇H₁₄O₃

MW 266.3

InChIKey UWTHJSIQSBIVKX-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 3.13

logP 3.6804

PSA 39.44

MR 78.429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.07726

PM7_Total_Energy_ev -3161.77403

PM7_Electronic_Energy_ev -20454.30243

PM7_Dipole_Debye 4.8401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 299.29

PM7_COSMO_Volue_cubic_ang 316.32

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 2.8497675009178804

OPENEYE_Name 6-benzyloxy-2-methyl-chromen-4-one

SMILES c1ccc(cc1)COc2ccc3c(c2)c(=O)cc(o3)C

Canonical_SMILES Cc1cc(=O)c2c(o1)ccc(c2)OCc1ccccc1

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

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

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,13,8,17,15,10,12,9,14,11,18,20,19/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9s13;d13;s15;s10;d14;s11s15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;s17;s17;/rC:-.8595,-4.5116,0;-1.7277,-4.0154,0;.0073,-4.0129,0;-1.7292,-3.0102,0;.0058,-3.0077,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;-.8624,-2.5012,0;1.7374,1.0057,0;;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3446,1.5014,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8588,-5.0116,0;-2.16,-4.2667,0;.4403,-4.2629,0;-2.1633,-2.7621,0;.4392,-2.7583,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.9084,-.2548,0;4.0956,1.935,0;4.5936,1.0678,0;4.7782,1.7504,0;-1.3639,-1.502,0;-.3639,-1.5005,0;

Duplicates CHEMBL111264

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111264.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111264.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111264.sdf

Formula	C₁₇H₁₄O₃
MW	266.3
InChIKey	UWTHJSIQSBIVKX-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	3.13
logP	3.6804
PSA	39.44
MR	78.429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.07726
PM7_Total_Energy_ev	-3161.77403
PM7_Electronic_Energy_ev	-20454.30243
PM7_Dipole_Debye	4.8401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	299.29
PM7_COSMO_Volue_cubic_ang	316.32
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	2.8497675009178804
OPENEYE_Name	6-benzyloxy-2-methyl-chromen-4-one
SMILES	c1ccc(cc1)COc2ccc3c(c2)c(=O)cc(o3)C
Canonical_SMILES	Cc1cc(=O)c2c(o1)ccc(c2)OCc1ccccc1
InChI	1/C17H14O3/c1-12-9-16(18)15-10-14(7-8-17(15)20-12)19-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChI_3D	1S/C17H14O3/c1-12-9-16(18)15-10-14(7-8-17(15)20-12)19-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,13,8,17,15,10,12,9,14,11,18,20,19/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9s13;d13;s15;s10;d14;s11s15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;s17;s17;/rC:-.8595,-4.5116,0;-1.7277,-4.0154,0;.0073,-4.0129,0;-1.7292,-3.0102,0;.0058,-3.0077,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;-.8624,-2.5012,0;1.7374,1.0057,0;;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3446,1.5014,0;-.8639,-1.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8588,-5.0116,0;-2.16,-4.2667,0;.4403,-4.2629,0;-2.1633,-2.7621,0;.4392,-2.7583,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.9084,-.2548,0;4.0956,1.935,0;4.5936,1.0678,0;4.7782,1.7504,0;-1.3639,-1.502,0;-.3639,-1.5005,0;
Duplicates	CHEMBL111264
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111264.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111264.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111264.sdf