CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35694 (11630)

Formula C₆H₇O₄

MW 143.12

InChIKey CCQPAEQGAVNNIA-ZPDCKKFKNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 0.3259

PSA 74.6

MR 32.1256

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.9895

PM7_Total_Energy_ev -2014.78981

PM7_Electronic_Energy_ev -9155.71285

PM7_Dipole_Debye 6.16

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.55

PM7_LUMO_Energy_ev 4.742

PM7_COSMO_Area_square_ang 157.73

PM7_COSMO_Volue_cubic_ang 159.07

PM7_Electron_Affinity_ev -4.742

PM7_Ionization_Energy_ev 5.55

PM7_Energy_Gap_ev 10.292

PM7_Global_Hardness_ev 5.146

PM7_Global_Softness_ev 0.194325689856199

PM7_Chemical_Potential_ev -0.404

PM7_Electronigativity_ev 0.404

PM7_Back_Donation_Energy_ev -1.2865

PM7_Electrophilicity_ev 0.015858530897784686

OPENEYE_Name 1-carboxycyclobutanecarboxylate

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-1/fC6H7O4/h7H/q-1

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:3,4,5,1,2,6,7,8,9,10/E:(2,3)(4,5)(7,8,9,10)/gE:(1,2)/F:3,4,5,2,1,6,10,9,7,8/E:(2,3)(9,10)/rA:17nCCCCCCO-OOOHHHHHHH/rB:;;s3;s3;s1s2s4s5;s1;d1;d2;s2;s3;s3;s4;s4;s5;s5;s10;/rC:1,2.75,0;2,1,0;;0,1,0;1,0,0;1,1,0;.134,3.25,0;1.866,3.25,0;2.5,.134,0;2.5,1.866,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1.5,0,0;1,-.5,0;3,1.866,0;

Duplicates ChEBI35694

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35694.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35694.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35694.sdf

Formula	C₆H₇O₄
MW	143.12
InChIKey	CCQPAEQGAVNNIA-ZPDCKKFKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	0.3259
PSA	74.6
MR	32.1256
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.9895
PM7_Total_Energy_ev	-2014.78981
PM7_Electronic_Energy_ev	-9155.71285
PM7_Dipole_Debye	6.16
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.55
PM7_LUMO_Energy_ev	4.742
PM7_COSMO_Area_square_ang	157.73
PM7_COSMO_Volue_cubic_ang	159.07
PM7_Electron_Affinity_ev	-4.742
PM7_Ionization_Energy_ev	5.55
PM7_Energy_Gap_ev	10.292
PM7_Global_Hardness_ev	5.146
PM7_Global_Softness_ev	0.194325689856199
PM7_Chemical_Potential_ev	-0.404
PM7_Electronigativity_ev	0.404
PM7_Back_Donation_Energy_ev	-1.2865
PM7_Electrophilicity_ev	0.015858530897784686
OPENEYE_Name	1-carboxycyclobutanecarboxylate
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-1/fC6H7O4/h7H/q-1
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:3,4,5,1,2,6,7,8,9,10/E:(2,3)(4,5)(7,8,9,10)/gE:(1,2)/F:3,4,5,2,1,6,10,9,7,8/E:(2,3)(9,10)/rA:17nCCCCCCO-OOOHHHHHHH/rB:;;s3;s3;s1s2s4s5;s1;d1;d2;s2;s3;s3;s4;s4;s5;s5;s10;/rC:1,2.75,0;2,1,0;;0,1,0;1,0,0;1,1,0;.134,3.25,0;1.866,3.25,0;2.5,.134,0;2.5,1.866,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1.5,0,0;1,-.5,0;3,1.866,0;
Duplicates	ChEBI35694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35694.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35694.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35694.sdf