CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190992 (104858)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey KPGMHZQXQVDYNT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.5768

PSA 90.9

MR 73.989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.3234

PM7_Total_Energy_ev -3452.55001

PM7_Electronic_Energy_ev -21640.68772

PM7_Dipole_Debye 2.62466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 273.13

PM7_COSMO_Volue_cubic_ang 291.98

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 3.2453430923176243

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-3-hydroxy-chromen-4-one

SMILES c1ccc2c(c1)c(=O)c(c(o2)c3ccc(c(c3)O)O)O

Canonical_SMILES Oc1ccc(cc1O)c1oc2ccccc2c(=O)c1O

InChI 1/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H

InChI_3D 1S/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9,11,12,10,14,15,13,18,19,16,20,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s8;s9;d13s14;d14;s10s13;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s18;s19;s20;/rC:;0,1.0057,0;.868,-.4978,0;4.3484,2.5014,0;.868,1.5138,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;4.3408,-.5059,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;3.9156,2.7518,0;.8678,2.0138,0;5.2131,3.5032,0;5.2128,.498,0;6.9475,3.5016,0;7.3874,1.2435,0;4.3394,-1.0059,0;

Duplicates ChEBI190992

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190992.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190992.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190992.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	KPGMHZQXQVDYNT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.5768
PSA	90.9
MR	73.989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.3234
PM7_Total_Energy_ev	-3452.55001
PM7_Electronic_Energy_ev	-21640.68772
PM7_Dipole_Debye	2.62466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	273.13
PM7_COSMO_Volue_cubic_ang	291.98
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	3.2453430923176243
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-3-hydroxy-chromen-4-one
SMILES	c1ccc2c(c1)c(=O)c(c(o2)c3ccc(c(c3)O)O)O
Canonical_SMILES	Oc1ccc(cc1O)c1oc2ccccc2c(=O)c1O
InChI	1/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H
InChI_3D	1S/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9,11,12,10,14,15,13,18,19,16,20,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s8;s9;d13s14;d14;s10s13;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s18;s19;s20;/rC:;0,1.0057,0;.868,-.4978,0;4.3484,2.5014,0;.868,1.5138,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;4.3408,-.5059,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;3.9156,2.7518,0;.8678,2.0138,0;5.2131,3.5032,0;5.2128,.498,0;6.9475,3.5016,0;7.3874,1.2435,0;4.3394,-1.0059,0;
Duplicates	ChEBI190992
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190992.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190992.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190992.sdf