CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187128 (101573)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey QOULGRDJCDSRNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 1.71

logP 2.8712

PSA 70.67

MR 71.966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.26845

PM7_Total_Energy_ev -3157.55579

PM7_Electronic_Energy_ev -19589.32075

PM7_Dipole_Debye 3.86402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 264.82

PM7_COSMO_Volue_cubic_ang 281.61

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 3.1800147994129158

OPENEYE_Name 2-(2,5-dihydroxyphenyl)chromen-4-one

SMILES c1ccc2c(c1)c(=O)cc(o2)c3cc(ccc3O)O

Canonical_SMILES Oc1ccc(c(c1)c1cc(=O)c2c(o1)cccc2)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,13,11,8,9,12,15,10,14,18,19,16,17/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;;s9d13;s8s13;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;6.079,2.5076,0;6.0796,1.5024,0;4.344,2.5066,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;5.2112,3.0046,0;5.2124,.9942,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2105,4.0046,0;5.213,-.0058,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;6.5115,2.7585,0;6.5135,1.254,0;3.9112,2.7569,0;3.9084,-.2548,0;4.7774,4.2543,0;5.6462,-.2555,0;

Duplicates ChEBI187128

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187128.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	QOULGRDJCDSRNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	1.71
logP	2.8712
PSA	70.67
MR	71.966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.26845
PM7_Total_Energy_ev	-3157.55579
PM7_Electronic_Energy_ev	-19589.32075
PM7_Dipole_Debye	3.86402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	264.82
PM7_COSMO_Volue_cubic_ang	281.61
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	3.1800147994129158
OPENEYE_Name	2-(2,5-dihydroxyphenyl)chromen-4-one
SMILES	c1ccc2c(c1)c(=O)cc(o2)c3cc(ccc3O)O
Canonical_SMILES	Oc1ccc(c(c1)c1cc(=O)c2c(o1)cccc2)O
InChI	1/C15H10O4/c16-9-5-6-12(17)11(7-9)15-8-13(18)10-3-1-2-4-14(10)19-15/h1-8,16-17H
InChI_3D	1S/C15H10O4/c16-9-5-6-12(17)11(7-9)15-8-13(18)10-3-1-2-4-14(10)19-15/h1-8,16-17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,13,11,8,9,12,15,10,14,18,19,16,17/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d7;s6d9;;s9d13;s8s13;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;6.079,2.5076,0;6.0796,1.5024,0;4.344,2.5066,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;5.2112,3.0046,0;5.2124,.9942,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2105,4.0046,0;5.213,-.0058,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;6.5115,2.7585,0;6.5135,1.254,0;3.9112,2.7569,0;3.9084,-.2548,0;4.7774,4.2543,0;5.6462,-.2555,0;
Duplicates	ChEBI187128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187128.sdf