CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192116 (105778)

Formula C₁₀H₆O₄

MW 190.16

InChIKey CRPAMTZHVXHTKH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 1.4912

PSA 67.51

MR 49.4433

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.99111

PM7_Total_Energy_ev -2489.7097

PM7_Electronic_Energy_ev -12735.48551

PM7_Dipole_Debye 3.57186

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev -1.524

PM7_COSMO_Area_square_ang 200.51

PM7_COSMO_Volue_cubic_ang 202.52

PM7_Electron_Affinity_ev 1.524

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -5.6945

PM7_Electronigativity_ev 5.6945

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 3.887702943292171

OPENEYE_Name 1-oxoisochromene-3-carboxylic acid

SMILES c1ccc2c(c1)cc(oc2=O)C(=O)O

Canonical_SMILES OC(=O)c1cc2ccccc2c(=O)o1

InChI 1/C10H6O4/c11-9(12)8-5-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)/f/h11H

InChI_3D 1S/C10H6O4/c11-9(12)8-5-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,7,5,6,9,10,8,12,14,11,13/E:(11,12)/F:1,2,3,4,7,5,6,9,10,8,14,12,11,13/rA:20nCCCCCCCCCCOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s9;d8;d10;s8s9;s10;s1;s2;s3;s4;s7;s14;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;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;5.2081,-.0082,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;5.6405,-.2594,0;

Duplicates ChEBI192116

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192116.sdf

Formula	C₁₀H₆O₄
MW	190.16
InChIKey	CRPAMTZHVXHTKH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	1.4912
PSA	67.51
MR	49.4433
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.99111
PM7_Total_Energy_ev	-2489.7097
PM7_Electronic_Energy_ev	-12735.48551
PM7_Dipole_Debye	3.57186
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	-1.524
PM7_COSMO_Area_square_ang	200.51
PM7_COSMO_Volue_cubic_ang	202.52
PM7_Electron_Affinity_ev	1.524
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-5.6945
PM7_Electronigativity_ev	5.6945
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	3.887702943292171
OPENEYE_Name	1-oxoisochromene-3-carboxylic acid
SMILES	c1ccc2c(c1)cc(oc2=O)C(=O)O
Canonical_SMILES	OC(=O)c1cc2ccccc2c(=O)o1
InChI	1/C10H6O4/c11-9(12)8-5-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)/f/h11H
InChI_3D	1S/C10H6O4/c11-9(12)8-5-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,7,5,6,9,10,8,12,14,11,13/E:(11,12)/F:1,2,3,4,7,5,6,9,10,8,14,12,11,13/rA:20nCCCCCCCCCCOOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s9;d8;d10;s8s9;s10;s1;s2;s3;s4;s7;s14;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;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;5.2081,-.0082,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;5.6405,-.2594,0;
Duplicates	ChEBI192116
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192116.sdf