CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189898_t0 (104011)

Formula C₁₀H₈O₅

MW 208.17

InChIKey YUYMTOPBCBOWKR-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.0727

PSA 72.83

MR 49.2783

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.21628

PM7_Total_Energy_ev -2811.87874

PM7_Electronic_Energy_ev -14779.5907

PM7_Dipole_Debye 4.17715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 219.24

PM7_COSMO_Volue_cubic_ang 222.89

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 3.157996186844614

OPENEYE_Name 3-(1,3-benzodioxol-5-yl)-3-oxo-propanoic acid

SMILES c1cc2c(cc1C(=O)CC(=O)O)OCO2

Canonical_SMILES OC(=O)CC(=O)c1ccc2c(c1)OCO2

InChI 1/C10H8O5/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3H,4-5H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H8O5/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3H,4-5H2,(H,12,13)

AuxInfo 1/1/N:1,2,3,10,9,4,7,5,6,8,11,12,15,13,14/E:(12,13)/F:1,2,3,10,9,4,7,5,6,8,11,15,12,13,14/rA:23nCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s7s8;d7;d8;s5s9;s6s9;s8;s1;s2;s3;s9;s9;s10;s10;s15;/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;-.8625,-3.507,0;3.2858,-.5036,0;-.8639,-2.507,0;-1.732,-1.0082,0;-1.7278,-4.0082,0;2.6938,.311,0;2.6938,-1.3184,0;.0042,-4.0058,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;.0049,-4.5058,0;

Duplicates ChEBI189898_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189898_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189898_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189898_t0.sdf

Formula	C₁₀H₈O₅
MW	208.17
InChIKey	YUYMTOPBCBOWKR-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.0727
PSA	72.83
MR	49.2783
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.21628
PM7_Total_Energy_ev	-2811.87874
PM7_Electronic_Energy_ev	-14779.5907
PM7_Dipole_Debye	4.17715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	219.24
PM7_COSMO_Volue_cubic_ang	222.89
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	3.157996186844614
OPENEYE_Name	3-(1,3-benzodioxol-5-yl)-3-oxo-propanoic acid
SMILES	c1cc2c(cc1C(=O)CC(=O)O)OCO2
Canonical_SMILES	OC(=O)CC(=O)c1ccc2c(c1)OCO2
InChI	1/C10H8O5/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3H,4-5H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H8O5/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3H,4-5H2,(H,12,13)
AuxInfo	1/1/N:1,2,3,10,9,4,7,5,6,8,11,12,15,13,14/E:(12,13)/F:1,2,3,10,9,4,7,5,6,8,11,15,12,13,14/rA:23nCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s7s8;d7;d8;s5s9;s6s9;s8;s1;s2;s3;s9;s9;s10;s10;s15;/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;-.8625,-3.507,0;3.2858,-.5036,0;-.8639,-2.507,0;-1.732,-1.0082,0;-1.7278,-4.0082,0;2.6938,.311,0;2.6938,-1.3184,0;.0042,-4.0058,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;.0049,-4.5058,0;
Duplicates	ChEBI189898_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189898_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189898_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189898_t0.sdf