CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44510 (13387)

Formula C₆H₁₂O₃

MW 132.16

InChIKey LVRFTAZAXQPQHI-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 0.478

PSA 57.53

MR 33.8896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.40613

PM7_Total_Energy_ev -1785.74291

PM7_Electronic_Energy_ev -8366.01061

PM7_Dipole_Debye 2.16632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.885

PM7_LUMO_Energy_ev 0.368

PM7_COSMO_Area_square_ang 173.1

PM7_COSMO_Volue_cubic_ang 172.21

PM7_Electron_Affinity_ev -0.368

PM7_Ionization_Energy_ev 10.885

PM7_Energy_Gap_ev 11.253

PM7_Global_Hardness_ev 5.6265

PM7_Global_Softness_ev 0.1777303830089754

PM7_Chemical_Potential_ev -5.2585

PM7_Electronigativity_ev 5.2585

PM7_Back_Donation_Energy_ev -1.406625

PM7_Electrophilicity_ev 2.457284479694304

OPENEYE_Name (2~{S})-2-hydroxy-4-methyl-pentanoic acid

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

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

InChI 1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,9,7,8/E:(1,2)(8,9)/F:2,3,4,6,5,1,9,8,7/E:(1,2)/rA:21cCCCCCCOOOHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;d1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s8;s9;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;.366,-1.366,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;-.25,1.299,0;.799,-1.116,0;

Duplicates ChEBI44510;ChEBI55534;ChEBI59783_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44510.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44510.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44510.sdf

Formula	C₆H₁₂O₃
MW	132.16
InChIKey	LVRFTAZAXQPQHI-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	0.478
PSA	57.53
MR	33.8896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.40613
PM7_Total_Energy_ev	-1785.74291
PM7_Electronic_Energy_ev	-8366.01061
PM7_Dipole_Debye	2.16632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.885
PM7_LUMO_Energy_ev	0.368
PM7_COSMO_Area_square_ang	173.1
PM7_COSMO_Volue_cubic_ang	172.21
PM7_Electron_Affinity_ev	-0.368
PM7_Ionization_Energy_ev	10.885
PM7_Energy_Gap_ev	11.253
PM7_Global_Hardness_ev	5.6265
PM7_Global_Softness_ev	0.1777303830089754
PM7_Chemical_Potential_ev	-5.2585
PM7_Electronigativity_ev	5.2585
PM7_Back_Donation_Energy_ev	-1.406625
PM7_Electrophilicity_ev	2.457284479694304
OPENEYE_Name	(2~{S})-2-hydroxy-4-methyl-pentanoic acid
SMILES	C(=O)(C(CC(C)C)O)O
Canonical_SMILES	O[C@H](C(=O)O)CC(C)C
InChI	1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,9,7,8/E:(1,2)(8,9)/F:2,3,4,6,5,1,9,8,7/E:(1,2)/rA:21cCCCCCCOOOHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;d1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s8;s9;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;.366,-1.366,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;-.25,1.299,0;.799,-1.116,0;
Duplicates	ChEBI44510;ChEBI55534;ChEBI59783_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44510.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44510.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44510.sdf