CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI14737_s0 (4877)

Formula C₆H₁₂O₄

MW 148.16

InChIKey OTOIIPJYVQJATP-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP -0.5496

PSA 77.76

MR 34.7914

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.84505

PM7_Total_Energy_ev -2080.89659

PM7_Electronic_Energy_ev -10288.02576

PM7_Dipole_Debye 1.33838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.668

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 173.06

PM7_COSMO_Volue_cubic_ang 182.93

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 10.668

PM7_Energy_Gap_ev 10.967

PM7_Global_Hardness_ev 5.4835

PM7_Global_Softness_ev 0.18236527765113522

PM7_Chemical_Potential_ev -5.1845

PM7_Electronigativity_ev 5.1845

PM7_Back_Donation_Energy_ev -1.370875

PM7_Electrophilicity_ev 2.4509018190936445

OPENEYE_Name (2~{S})-2,4-dihydroxy-3,3-dimethyl-butanoic acid

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

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

InChI 1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,9,10,7,8/E:(1,2)(9,10)/F:2,3,4,5,1,6,9,10,8,7/E:(1,2)/rA:22cCCCCCCOOOOHHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;d1;s1;s4;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.7321,-.7321,0;-1.366,-.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-.067,-1.116,0;-.25,1.299,0;-2.7321,-.2321,0;-1.366,.134,0;

Duplicates ChEBI14737_s0;ChEBI18697

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/ChEBI14737_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/ChEBI14737_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/ChEBI14737_s0.sdf

Formula	C₆H₁₂O₄
MW	148.16
InChIKey	OTOIIPJYVQJATP-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	-0.5496
PSA	77.76
MR	34.7914
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.84505
PM7_Total_Energy_ev	-2080.89659
PM7_Electronic_Energy_ev	-10288.02576
PM7_Dipole_Debye	1.33838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.668
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	173.06
PM7_COSMO_Volue_cubic_ang	182.93
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	10.668
PM7_Energy_Gap_ev	10.967
PM7_Global_Hardness_ev	5.4835
PM7_Global_Softness_ev	0.18236527765113522
PM7_Chemical_Potential_ev	-5.1845
PM7_Electronigativity_ev	5.1845
PM7_Back_Donation_Energy_ev	-1.370875
PM7_Electrophilicity_ev	2.4509018190936445
OPENEYE_Name	(2~{S})-2,4-dihydroxy-3,3-dimethyl-butanoic acid
SMILES	C(=O)(C(C(C)(C)CO)O)O
Canonical_SMILES	OCC([C@@H](C(=O)O)O)(C)C
InChI	1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,9,10,7,8/E:(1,2)(9,10)/F:2,3,4,5,1,6,9,10,8,7/E:(1,2)/rA:22cCCCCCCOOOOHHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;d1;s1;s4;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.7321,-.7321,0;-1.366,-.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-.067,-1.116,0;-.25,1.299,0;-2.7321,-.2321,0;-1.366,.134,0;
Duplicates	ChEBI14737_s0;ChEBI18697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/ChEBI14737_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/ChEBI14737_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/ChEBI14737_s0.sdf