CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13182 (10922)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey ZQSIJRDFPHDXIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.8712

PSA 70.67

MR 71.966

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.07117

PM7_Total_Energy_ev -3157.73314

PM7_Electronic_Energy_ev -19232.00936

PM7_Dipole_Debye 2.29066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 263.39

PM7_COSMO_Volue_cubic_ang 282.39

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 2.9450578092689454

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

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

Canonical_SMILES Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O

InChI 1/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

InChI_3D 1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

AuxInfo 1/0/N:1,2,4,5,6,3,7,13,8,11,12,9,14,10,15,18,19,16,17/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;d15;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;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;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;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;7.3775,-1.7692,0;-1.2998,1.2518,0;

Duplicates DB13182

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13182.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13182.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13182.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	ZQSIJRDFPHDXIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.8712
PSA	70.67
MR	71.966
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.07117
PM7_Total_Energy_ev	-3157.73314
PM7_Electronic_Energy_ev	-19232.00936
PM7_Dipole_Debye	2.29066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	263.39
PM7_COSMO_Volue_cubic_ang	282.39
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	2.9450578092689454
OPENEYE_Name	7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O
InChI	1/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
InChI_3D	1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
AuxInfo	1/0/N:1,2,4,5,6,3,7,13,8,11,12,9,14,10,15,18,19,16,17/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s14;d15;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;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;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;-.8675,1.5031,0;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;7.3775,-1.7692,0;-1.2998,1.2518,0;
Duplicates	DB13182
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13182.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13182.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13182.sdf