CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6885_t0 (3109)

Formula C₅H₆O₅

MW 146.1

InChIKey CXJNNMFPXAHDPF-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP -0.6392

PSA 91.67

MR 29.8926

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.02822

PM7_Total_Energy_ev -2171.99408

PM7_Electronic_Energy_ev -9363.19185

PM7_Dipole_Debye 1.86567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.774

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 160.53

PM7_COSMO_Volue_cubic_ang 158.53

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 10.774

PM7_Energy_Gap_ev 9.823

PM7_Global_Hardness_ev 4.9115

PM7_Global_Softness_ev 0.20360378703043877

PM7_Chemical_Potential_ev -5.8625

PM7_Electronigativity_ev 5.8625

PM7_Back_Donation_Energy_ev -1.227875

PM7_Electrophilicity_ev 3.498819734297058

OPENEYE_Name (2~{S})-2-methyl-3-oxo-butanedioic acid

SMILES C(=O)(C(=O)O)C(C(=O)O)C

Canonical_SMILES OC(=O)C(=O)[C@@H](C(=O)O)C

InChI 1/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1

AuxInfo 1/1/N:4,5,1,3,2,6,8,10,7,9/E:(7,8)(9,10)/F:4,5,1,3,2,6,10,8,9,7/rA:16cCCCCCOOOOOHHHHHH/rB:s1;;;s1s3s4;d1;d2;d3;s2;s3;s4;s4;s4;s5;s9;s10;/rC:;-.5,-.866,0;.366,1.366,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;.366,2.366,0;0,-1.7321,0;1.2321,.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.933,.616,0;-.25,-2.1651,0;1.6651,1.116,0;

Duplicates ChEBI6885_t0;ChEBI50793_s0_t0;ChEBI50794_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6885_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6885_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6885_t0.sdf

Formula	C₅H₆O₅
MW	146.1
InChIKey	CXJNNMFPXAHDPF-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	-0.6392
PSA	91.67
MR	29.8926
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.02822
PM7_Total_Energy_ev	-2171.99408
PM7_Electronic_Energy_ev	-9363.19185
PM7_Dipole_Debye	1.86567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.774
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	160.53
PM7_COSMO_Volue_cubic_ang	158.53
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	10.774
PM7_Energy_Gap_ev	9.823
PM7_Global_Hardness_ev	4.9115
PM7_Global_Softness_ev	0.20360378703043877
PM7_Chemical_Potential_ev	-5.8625
PM7_Electronigativity_ev	5.8625
PM7_Back_Donation_Energy_ev	-1.227875
PM7_Electrophilicity_ev	3.498819734297058
OPENEYE_Name	(2~{S})-2-methyl-3-oxo-butanedioic acid
SMILES	C(=O)(C(=O)O)C(C(=O)O)C
Canonical_SMILES	OC(=O)C(=O)[C@@H](C(=O)O)C
InChI	1/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1
AuxInfo	1/1/N:4,5,1,3,2,6,8,10,7,9/E:(7,8)(9,10)/F:4,5,1,3,2,6,10,8,9,7/rA:16cCCCCCOOOOOHHHHHH/rB:s1;;;s1s3s4;d1;d2;d3;s2;s3;s4;s4;s4;s5;s9;s10;/rC:;-.5,-.866,0;.366,1.366,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;.366,2.366,0;0,-1.7321,0;1.2321,.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.933,.616,0;-.25,-2.1651,0;1.6651,1.116,0;
Duplicates	ChEBI6885_t0;ChEBI50793_s0_t0;ChEBI50794_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6885_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6885_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6885_t0.sdf