CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180537 (96354)

Formula C₈H₅O₄

MW 165.13

InChIKey VDVJGIYXDVPQLP-GZWHLIPZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.1135

PSA 55.76

MR 39.4643

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.50517

PM7_Total_Energy_ev -2232.027

PM7_Electronic_Energy_ev -10398.72314

PM7_Dipole_Debye 14.0622

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.983

PM7_LUMO_Energy_ev 3.286

PM7_COSMO_Area_square_ang 175.29

PM7_COSMO_Volue_cubic_ang 173

PM7_Electron_Affinity_ev -3.286

PM7_Ionization_Energy_ev 4.983

PM7_Energy_Gap_ev 8.269

PM7_Global_Hardness_ev 4.1345

PM7_Global_Softness_ev 0.24186721489902044

PM7_Chemical_Potential_ev -0.8485

PM7_Electronigativity_ev 0.8485

PM7_Back_Donation_Energy_ev -1.033625

PM7_Electrophilicity_ev 0.08706642278389164

OPENEYE_Name 1,3-benzodioxole-5-carboxylate

SMILES c1cc2c(cc1C(=O)[O-])OCO2

Canonical_SMILES OC(=O)c1ccc2c(c1)OCO2

InChI 1/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)/p-1/fC8H5O4/q-1

InChI_3D 1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,9,10,11,12/E:(9,10)/F:m/E:m/rA:17nCCCCCCCCO-OOOHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s7;d7;s5s8;s6s8;s1;s2;s3;s8;s8;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2858,-.5036,0;-.8639,-2.507,0;-1.732,-1.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;

Duplicates ChEBI180537

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180537.sdf

Formula	C₈H₅O₄
MW	165.13
InChIKey	VDVJGIYXDVPQLP-GZWHLIPZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.1135
PSA	55.76
MR	39.4643
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.50517
PM7_Total_Energy_ev	-2232.027
PM7_Electronic_Energy_ev	-10398.72314
PM7_Dipole_Debye	14.0622
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.983
PM7_LUMO_Energy_ev	3.286
PM7_COSMO_Area_square_ang	175.29
PM7_COSMO_Volue_cubic_ang	173
PM7_Electron_Affinity_ev	-3.286
PM7_Ionization_Energy_ev	4.983
PM7_Energy_Gap_ev	8.269
PM7_Global_Hardness_ev	4.1345
PM7_Global_Softness_ev	0.24186721489902044
PM7_Chemical_Potential_ev	-0.8485
PM7_Electronigativity_ev	0.8485
PM7_Back_Donation_Energy_ev	-1.033625
PM7_Electrophilicity_ev	0.08706642278389164
OPENEYE_Name	1,3-benzodioxole-5-carboxylate
SMILES	c1cc2c(cc1C(=O)[O-])OCO2
Canonical_SMILES	OC(=O)c1ccc2c(c1)OCO2
InChI	1/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)/p-1/fC8H5O4/q-1
InChI_3D	1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,9,10,11,12/E:(9,10)/F:m/E:m/rA:17nCCCCCCCCO-OOOHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s7;d7;s5s8;s6s8;s1;s2;s3;s8;s8;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;3.2858,-.5036,0;-.8639,-2.507,0;-1.732,-1.0082,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;
Duplicates	ChEBI180537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180537.sdf