CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183570 (98377)

Formula C₁₀H₆O₅

MW 206.15

InChIKey YDXGTPPWMAALBY-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP 1.1968

PSA 87.74

MR 51.4663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.64051

PM7_Total_Energy_ev -2785.09959

PM7_Electronic_Energy_ev -14442.20863

PM7_Dipole_Debye 2.42059

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev -1.505

PM7_COSMO_Area_square_ang 209.82

PM7_COSMO_Volue_cubic_ang 213.57

PM7_Electron_Affinity_ev 1.505

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -5.5365

PM7_Electronigativity_ev 5.5365

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 3.801665912191492

OPENEYE_Name 7-hydroxy-1-oxo-isochromene-3-carboxylic acid

SMILES c1cc(cc2c1cc(oc2=O)C(=O)O)O

Canonical_SMILES Oc1ccc2c(c1)c(=O)oc(c2)C(=O)O

InChI 1/C10H6O5/c11-6-2-1-5-3-8(9(12)13)15-10(14)7(5)4-6/h1-4,11H,(H,12,13)/f/h12H

InChI_3D 1S/C10H6O5/c11-6-2-1-5-3-8(9(12)13)15-10(14)7(5)4-6/h1-4,11H,(H,12,13)

AuxInfo 1/1/N:1,2,7,3,4,6,5,9,10,8,14,12,15,11,13/E:(12,13)/F:1,2,7,3,4,6,5,9,10,8,14,15,12,11,13/rA:21nCCCCCCCCCCOOOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d7;s9;d8;d10;s8s9;s6;s10;s1;s2;s3;s7;s14;s15;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;2.6051,2.5109,0;4.3381,-1.5059,0;3.4774,1.0034,0;-.8675,1.5031,0;5.2081,-.0082,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;-1.2998,1.2518,0;5.6405,-.2594,0;

Duplicates ChEBI183570

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183570.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183570.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183570.sdf

Formula	C₁₀H₆O₅
MW	206.15
InChIKey	YDXGTPPWMAALBY-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	1.1968
PSA	87.74
MR	51.4663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.64051
PM7_Total_Energy_ev	-2785.09959
PM7_Electronic_Energy_ev	-14442.20863
PM7_Dipole_Debye	2.42059
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	-1.505
PM7_COSMO_Area_square_ang	209.82
PM7_COSMO_Volue_cubic_ang	213.57
PM7_Electron_Affinity_ev	1.505
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-5.5365
PM7_Electronigativity_ev	5.5365
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	3.801665912191492
OPENEYE_Name	7-hydroxy-1-oxo-isochromene-3-carboxylic acid
SMILES	c1cc(cc2c1cc(oc2=O)C(=O)O)O
Canonical_SMILES	Oc1ccc2c(c1)c(=O)oc(c2)C(=O)O
InChI	1/C10H6O5/c11-6-2-1-5-3-8(9(12)13)15-10(14)7(5)4-6/h1-4,11H,(H,12,13)/f/h12H
InChI_3D	1S/C10H6O5/c11-6-2-1-5-3-8(9(12)13)15-10(14)7(5)4-6/h1-4,11H,(H,12,13)
AuxInfo	1/1/N:1,2,7,3,4,6,5,9,10,8,14,12,15,11,13/E:(12,13)/F:1,2,7,3,4,6,5,9,10,8,14,15,12,11,13/rA:21nCCCCCCCCCCOOOOOHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d7;s9;d8;d10;s8s9;s6;s10;s1;s2;s3;s7;s14;s15;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.3408,-.5059,0;2.6051,2.5109,0;4.3381,-1.5059,0;3.4774,1.0034,0;-.8675,1.5031,0;5.2081,-.0082,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;2.6012,-1.0032,0;-1.2998,1.2518,0;5.6405,-.2594,0;
Duplicates	ChEBI183570
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183570.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183570.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183570.sdf