CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35690 (11628)

Formula C₆H₆O₄

MW 142.11

InChIKey CCQPAEQGAVNNIA-NNUUXTPJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 0.3259

PSA 74.6

MR 32.1256

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.76967

PM7_Total_Energy_ev -1998.71523

PM7_Electronic_Energy_ev -8833.58178

PM7_Dipole_Debye 9.51895

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -0.676

PM7_LUMO_Energy_ev 10.498

PM7_COSMO_Area_square_ang 158.73

PM7_COSMO_Volue_cubic_ang 161.28

PM7_Electron_Affinity_ev -10.498

PM7_Ionization_Energy_ev 0.676

PM7_Energy_Gap_ev 11.174

PM7_Global_Hardness_ev 5.587

PM7_Global_Softness_ev 0.17898693395382137

PM7_Chemical_Potential_ev 4.911

PM7_Electronigativity_ev -4.911

PM7_Back_Donation_Energy_ev -1.39675

PM7_Electrophilicity_ev 2.1583963665652406

OPENEYE_Name cyclobutane-1,1-dicarboxylate

SMILES C(=O)(C1(CCC1)C(=O)[O-])[O-]

Canonical_SMILES OC(=O)C1(CCC1)C(=O)O

InChI 1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-2/fC6H6O4/q-2

InChI_3D 1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)

AuxInfo 1/1/N:3,4,5,1,2,6,7,9,8,10/E:(2,3)(4,5)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:16nCCCCCCO-O-OOHHHHHH/rB:;;s3;s3;s1s2s4s5;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;/rC:1,2.75,0;2,1,0;;0,1,0;1,0,0;1,1,0;.134,3.25,0;2.5,1.866,0;1.866,3.25,0;2.5,.134,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1.5,0,0;1,-.5,0;

Duplicates ChEBI35690

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35690.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35690.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35690.sdf

Formula	C₆H₆O₄
MW	142.11
InChIKey	CCQPAEQGAVNNIA-NNUUXTPJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	0.3259
PSA	74.6
MR	32.1256
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.76967
PM7_Total_Energy_ev	-1998.71523
PM7_Electronic_Energy_ev	-8833.58178
PM7_Dipole_Debye	9.51895
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-0.676
PM7_LUMO_Energy_ev	10.498
PM7_COSMO_Area_square_ang	158.73
PM7_COSMO_Volue_cubic_ang	161.28
PM7_Electron_Affinity_ev	-10.498
PM7_Ionization_Energy_ev	0.676
PM7_Energy_Gap_ev	11.174
PM7_Global_Hardness_ev	5.587
PM7_Global_Softness_ev	0.17898693395382137
PM7_Chemical_Potential_ev	4.911
PM7_Electronigativity_ev	-4.911
PM7_Back_Donation_Energy_ev	-1.39675
PM7_Electrophilicity_ev	2.1583963665652406
OPENEYE_Name	cyclobutane-1,1-dicarboxylate
SMILES	C(=O)(C1(CCC1)C(=O)[O-])[O-]
Canonical_SMILES	OC(=O)C1(CCC1)C(=O)O
InChI	1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-2/fC6H6O4/q-2
InChI_3D	1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
AuxInfo	1/1/N:3,4,5,1,2,6,7,9,8,10/E:(2,3)(4,5)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:16nCCCCCCO-O-OOHHHHHH/rB:;;s3;s3;s1s2s4s5;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;/rC:1,2.75,0;2,1,0;;0,1,0;1,0,0;1,1,0;.134,3.25,0;2.5,1.866,0;1.866,3.25,0;2.5,.134,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1.5,0,0;1,-.5,0;
Duplicates	ChEBI35690
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35690.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35690.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35690.sdf