CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15335 (12394)

Formula C₁₆H₁₂O₄

MW 268.27

InChIKey HKQYGTCOTHHOMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

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 2.18

logP 3.1742

PSA 59.67

MR 76.435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.61712

PM7_Total_Energy_ev -3307.23198

PM7_Electronic_Energy_ev -20918.04846

PM7_Dipole_Debye 1.5456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 282.93

PM7_COSMO_Volue_cubic_ang 302.82

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 2.830139108910891

OPENEYE_Name 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2coc3cc(ccc3c2=O)O)OC

Canonical_SMILES COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O

InChI 1/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3

InChI_3D 1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3

AuxInfo 1/0/N:16,1,2,6,4,5,3,7,13,8,12,11,9,14,10,15,19,17,20,18/E:(2,3)(5,6)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;d15;s10s13;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s19;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8112,-1.5204,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9438,-2.0181,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-1.2998,1.2518,0;

Duplicates DB15335

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15335.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15335.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15335.sdf

Formula	C₁₆H₁₂O₄
MW	268.27
InChIKey	HKQYGTCOTHHOMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
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	2.18
logP	3.1742
PSA	59.67
MR	76.435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.61712
PM7_Total_Energy_ev	-3307.23198
PM7_Electronic_Energy_ev	-20918.04846
PM7_Dipole_Debye	1.5456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	282.93
PM7_COSMO_Volue_cubic_ang	302.82
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	2.830139108910891
OPENEYE_Name	7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O
InChI	1/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
InChI_3D	1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
AuxInfo	1/0/N:16,1,2,6,4,5,3,7,13,8,12,11,9,14,10,15,19,17,20,18/E:(2,3)(5,6)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;;d15;s10s13;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s19;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8112,-1.5204,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9438,-2.0181,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.8678,2.0138,0;3.911,1.2524,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;-1.2998,1.2518,0;
Duplicates	DB15335
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15335.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15335.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15335.sdf