CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI882_s0 (214)

Formula C₆H₁₂O₄

MW 148.16

InChIKey PDGXJDXVGMHUIR-FZOZFQFYNA-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 2

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 -0.04

logP -0.4071

PSA 77.76

MR 35.0894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.90067

PM7_Total_Energy_ev -2081.02926

PM7_Electronic_Energy_ev -10346.8825

PM7_Dipole_Debye 1.33377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.679

PM7_LUMO_Energy_ev 0.323

PM7_COSMO_Area_square_ang 174.85

PM7_COSMO_Volue_cubic_ang 183.42

PM7_Electron_Affinity_ev -0.323

PM7_Ionization_Energy_ev 10.679

PM7_Energy_Gap_ev 11.002

PM7_Global_Hardness_ev 5.501

PM7_Global_Softness_ev 0.18178512997636792

PM7_Chemical_Potential_ev -5.178

PM7_Electronigativity_ev 5.178

PM7_Back_Donation_Energy_ev -1.37525

PM7_Electrophilicity_ev 2.436982730412652

OPENEYE_Name (2~{S},3~{R})-2,3-dihydroxy-3-methyl-pentanoic acid

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

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

InChI 1/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:2,3,4,5,1,6,9,7,8,10/E:(8,9)/F:2,3,4,5,1,6,9,8,7,10/rA:22cCCCCCCOOOOHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;d1;s1;s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-1.866,-1.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-.25,1.299,0;-1.366,.134,0;-2.299,-1.4821,0;

Duplicates ChEBI882_s0;ChEBI27512

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI882_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI882_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI882_s0.sdf

Formula	C₆H₁₂O₄
MW	148.16
InChIKey	PDGXJDXVGMHUIR-FZOZFQFYNA-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	2
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	-0.04
logP	-0.4071
PSA	77.76
MR	35.0894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.90067
PM7_Total_Energy_ev	-2081.02926
PM7_Electronic_Energy_ev	-10346.8825
PM7_Dipole_Debye	1.33377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.679
PM7_LUMO_Energy_ev	0.323
PM7_COSMO_Area_square_ang	174.85
PM7_COSMO_Volue_cubic_ang	183.42
PM7_Electron_Affinity_ev	-0.323
PM7_Ionization_Energy_ev	10.679
PM7_Energy_Gap_ev	11.002
PM7_Global_Hardness_ev	5.501
PM7_Global_Softness_ev	0.18178512997636792
PM7_Chemical_Potential_ev	-5.178
PM7_Electronigativity_ev	5.178
PM7_Back_Donation_Energy_ev	-1.37525
PM7_Electrophilicity_ev	2.436982730412652
OPENEYE_Name	(2~{S},3~{R})-2,3-dihydroxy-3-methyl-pentanoic acid
SMILES	C(=O)(C(C(C)(CC)O)O)O
Canonical_SMILES	CC[C@]([C@@H](C(=O)O)O)(O)C
InChI	1/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,9,7,8,10/E:(8,9)/F:2,3,4,5,1,6,9,8,7,10/rA:22cCCCCCCOOOOHHHHHHHHHHHH/rB:;;s2;s1;s3s4s5;d1;s1;s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s8;s9;s10;/rC:;-2,-3.4641,0;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-1.866,-1.2321,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.067,-1.116,0;-.25,1.299,0;-1.366,.134,0;-2.299,-1.4821,0;
Duplicates	ChEBI882_s0;ChEBI27512
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI882_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI882_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI882_s0.sdf