CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104255 (4412)

Formula C₁₇H₁₆O₄

MW 284.31

InChIKey QKQLSQLKXBHUSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.3055

PSA 55.76

MR 81.2555

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.29834

PM7_Total_Energy_ev -3483.7271

PM7_Electronic_Energy_ev -23352.95478

PM7_Dipole_Debye 3.27979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 318.8

PM7_COSMO_Volue_cubic_ang 343.03

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 2.752798004987531

OPENEYE_Name (~{E})-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2c(cc(cc2OC)OC)O

Canonical_SMILES COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1

InChI 1/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3

InChI_3D 1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+

AuxInfo 1/0/N:16,17,1,2,3,4,5,13,14,6,7,8,10,15,11,12,9,18,19,20,21/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s8;w13;s9s14;;;d15;s11;s10s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,5.0052,0;-2.604,6.5104,0;0,2.0104,0;-1.7321,5.0104,0;-3.473,6.0052,0;-2.6011,4.5052,0;-1.7291,6.0155,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-5.2051,5.9976,0;-.8675,7.5181,0;0,5.0104,0;-2.5996,3.5052,0;-4.3412,6.5014,0;-.8645,6.5181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,4.7539,0;-2.6069,7.0104,0;.433,3.2604,0;-1.299,3.2604,0;-4.9532,5.5657,0;-5.457,6.4295,0;-5.637,5.7457,0;-1.3675,7.5166,0;-.3675,7.5196,0;-.869,8.0181,0;-3.0322,3.2546,0;

Duplicates CHEMBL104255

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104255.sdf

Formula	C₁₇H₁₆O₄
MW	284.31
InChIKey	QKQLSQLKXBHUSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.3055
PSA	55.76
MR	81.2555
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.29834
PM7_Total_Energy_ev	-3483.7271
PM7_Electronic_Energy_ev	-23352.95478
PM7_Dipole_Debye	3.27979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	318.8
PM7_COSMO_Volue_cubic_ang	343.03
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	2.752798004987531
OPENEYE_Name	(~{E})-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2c(cc(cc2OC)OC)O
Canonical_SMILES	COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1
InChI	1/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3
InChI_3D	1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+
AuxInfo	1/0/N:16,17,1,2,3,4,5,13,14,6,7,8,10,15,11,12,9,18,19,20,21/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s8;w13;s9s14;;;d15;s11;s10s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4672,5.0052,0;-2.604,6.5104,0;0,2.0104,0;-1.7321,5.0104,0;-3.473,6.0052,0;-2.6011,4.5052,0;-1.7291,6.0155,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-5.2051,5.9976,0;-.8675,7.5181,0;0,5.0104,0;-2.5996,3.5052,0;-4.3412,6.5014,0;-.8645,6.5181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8994,4.7539,0;-2.6069,7.0104,0;.433,3.2604,0;-1.299,3.2604,0;-4.9532,5.5657,0;-5.457,6.4295,0;-5.637,5.7457,0;-1.3675,7.5166,0;-.3675,7.5196,0;-.869,8.0181,0;-3.0322,3.2546,0;
Duplicates	CHEMBL104255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104255.sdf