CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35691 (11629)

Formula C₆H₈O₄

MW 144.13

InChIKey CCQPAEQGAVNNIA-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 0.3259

PSA 74.6

MR 32.1256

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.6688

PM7_Total_Energy_ev -2026.00004

PM7_Electronic_Energy_ev -9305.19772

PM7_Dipole_Debye 3.11127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.174

PM7_LUMO_Energy_ev 0.083

PM7_COSMO_Area_square_ang 164.82

PM7_COSMO_Volue_cubic_ang 167.3

PM7_Electron_Affinity_ev -0.083

PM7_Ionization_Energy_ev 11.174

PM7_Energy_Gap_ev 11.257

PM7_Global_Hardness_ev 5.6285

PM7_Global_Softness_ev 0.17766722927955939

PM7_Chemical_Potential_ev -5.5455

PM7_Electronigativity_ev 5.5455

PM7_Back_Donation_Energy_ev -1.407125

PM7_Electrophilicity_ev 2.7318619747712534

OPENEYE_Name cyclobutane-1,1-dicarboxylic acid

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)/f/h7,9H

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:3,4,5,1,2,6,9,7,10,8/E:(2,3)(4,5)(7,9)(8,10)/rA:18nCCCCCCOOOOHHHHHHHH/rB:;;s3;s3;s1s2s4s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s9;s10;/rC:1,2.75,0;2,1,0;;0,1,0;1,0,0;1,1,0;1.866,3.25,0;2.5,.134,0;.134,3.25,0;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;.134,3.75,0;3,1.866,0;

Duplicates ChEBI35691

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35691.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35691.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35691.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	CCQPAEQGAVNNIA-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	0.3259
PSA	74.6
MR	32.1256
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.6688
PM7_Total_Energy_ev	-2026.00004
PM7_Electronic_Energy_ev	-9305.19772
PM7_Dipole_Debye	3.11127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.174
PM7_LUMO_Energy_ev	0.083
PM7_COSMO_Area_square_ang	164.82
PM7_COSMO_Volue_cubic_ang	167.3
PM7_Electron_Affinity_ev	-0.083
PM7_Ionization_Energy_ev	11.174
PM7_Energy_Gap_ev	11.257
PM7_Global_Hardness_ev	5.6285
PM7_Global_Softness_ev	0.17766722927955939
PM7_Chemical_Potential_ev	-5.5455
PM7_Electronigativity_ev	5.5455
PM7_Back_Donation_Energy_ev	-1.407125
PM7_Electrophilicity_ev	2.7318619747712534
OPENEYE_Name	cyclobutane-1,1-dicarboxylic acid
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)/f/h7,9H
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:3,4,5,1,2,6,9,7,10,8/E:(2,3)(4,5)(7,9)(8,10)/rA:18nCCCCCCOOOOHHHHHHHH/rB:;;s3;s3;s1s2s4s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s9;s10;/rC:1,2.75,0;2,1,0;;0,1,0;1,0,0;1,1,0;1.866,3.25,0;2.5,.134,0;.134,3.25,0;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;.134,3.75,0;3,1.866,0;
Duplicates	ChEBI35691
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35691.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35691.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35691.sdf