CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183334 (98148)

Formula C₉H₈O₄

MW 180.16

InChIKey FABBWECRHZNMDQ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

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 0.2

logP 1.4968

PSA 67.51

MR 43.5208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.28689

PM7_Total_Energy_ev -2394.07483

PM7_Electronic_Energy_ev -12394.64146

PM7_Dipole_Debye 5.64575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 190.94

PM7_COSMO_Volue_cubic_ang 195.24

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -5.1745

PM7_Electronigativity_ev 5.1745

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 2.8695156199764225

OPENEYE_Name 4-oxo-6,7-dihydro-5~{H}-benzofuran-3-carboxylic acid

SMILES c1c(c2c(o1)CCCC2=O)C(=O)O

Canonical_SMILES O=C1CCCc2c1c(co2)C(=O)O

InChI 1/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)

AuxInfo 1/1/N:9,8,7,1,3,5,4,2,6,10,11,13,12/E:(11,12)/F:9,8,7,1,3,5,4,2,6,10,13,11,12/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:;d1s2;d2;s2;s3;s4;s5;s7s8;d5;d6;s1s4;s6;s1;s7;s7;s8;s8;s9;s9;s13;/rC:3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.0028,-1.2636,0;.868,1.5138,0;;0,1.0058,0;.8675,-1.4978,0;2.3336,-2.0067,0;2.6938,1.3169,0;3.9809,-1.4715,0;3.7858,.5023,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;4.1354,-1.9471,0;

Duplicates ChEBI183334

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183334.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183334.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183334.sdf

Formula	C₉H₈O₄
MW	180.16
InChIKey	FABBWECRHZNMDQ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
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	0.2
logP	1.4968
PSA	67.51
MR	43.5208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.28689
PM7_Total_Energy_ev	-2394.07483
PM7_Electronic_Energy_ev	-12394.64146
PM7_Dipole_Debye	5.64575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	190.94
PM7_COSMO_Volue_cubic_ang	195.24
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-5.1745
PM7_Electronigativity_ev	5.1745
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	2.8695156199764225
OPENEYE_Name	4-oxo-6,7-dihydro-5~{H}-benzofuran-3-carboxylic acid
SMILES	c1c(c2c(o1)CCCC2=O)C(=O)O
Canonical_SMILES	O=C1CCCc2c1c(co2)C(=O)O
InChI	1/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)
AuxInfo	1/1/N:9,8,7,1,3,5,4,2,6,10,11,13,12/E:(11,12)/F:9,8,7,1,3,5,4,2,6,10,13,11,12/rA:21nCCCCCCCCCOOOOHHHHHHHH/rB:;d1s2;d2;s2;s3;s4;s5;s7s8;d5;d6;s1s4;s6;s1;s7;s7;s8;s8;s9;s9;s13;/rC:3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;3.0028,-1.2636,0;.868,1.5138,0;;0,1.0058,0;.8675,-1.4978,0;2.3336,-2.0067,0;2.6938,1.3169,0;3.9809,-1.4715,0;3.7858,.5023,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;4.1354,-1.9471,0;
Duplicates	ChEBI183334
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183334.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183334.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183334.sdf