CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192865_s0 (106372)

Formula C₆H₁₀O₆

MW 178.14

InChIKey LATMCEGPYBAZIU-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.94

logP -1.3424

PSA 115.06

MR 36.8612

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.93895

PM7_Total_Energy_ev -2644.73313

PM7_Electronic_Energy_ev -13265.29648

PM7_Dipole_Debye 4.20699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.679

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 189.46

PM7_COSMO_Volue_cubic_ang 196.61

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 10.679

PM7_Energy_Gap_ev 10.669

PM7_Global_Hardness_ev 5.3345

PM7_Global_Softness_ev 0.18745899334520574

PM7_Chemical_Potential_ev -5.3445

PM7_Electronigativity_ev 5.3445

PM7_Back_Donation_Energy_ev -1.333625

PM7_Electrophilicity_ev 2.6772593729496674

OPENEYE_Name (2~{R},4~{R})-2,4-dihydroxy-2-methyl-pentanedioic acid

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

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

InChI 1/C6H10O6/c1-6(12,5(10)11)2-3(7)4(8)9/h3,7,12H,2H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H10O6/c1-6(12,5(10)11)2-3(7)4(8)9/h3,7,12H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6-/m1/s1

AuxInfo 1/1/N:3,4,5,1,2,6,11,7,9,8,10,12/E:(8,9)(10,11)/F:3,4,5,1,2,6,11,9,7,10,8,12/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;;;s1s4;s2s3s4;d1;d2;s1;s2;s5;s6;s3;s3;s3;s4;s4;s5;s9;s10;s11;s12;/rC:;-.634,-3.0981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;1,0,0;-.634,-4.0981,0;-.5,.866,0;.2321,-2.5981,0;.366,-1.366,0;-2.366,-2.0981,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;.6651,-2.8481,0;.799,-1.116,0;-2.799,-2.3481,0;

Duplicates ChEBI192865_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192865_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192865_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192865_s0.sdf

Formula	C₆H₁₀O₆
MW	178.14
InChIKey	LATMCEGPYBAZIU-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.94
logP	-1.3424
PSA	115.06
MR	36.8612
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.93895
PM7_Total_Energy_ev	-2644.73313
PM7_Electronic_Energy_ev	-13265.29648
PM7_Dipole_Debye	4.20699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.679
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	189.46
PM7_COSMO_Volue_cubic_ang	196.61
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	10.679
PM7_Energy_Gap_ev	10.669
PM7_Global_Hardness_ev	5.3345
PM7_Global_Softness_ev	0.18745899334520574
PM7_Chemical_Potential_ev	-5.3445
PM7_Electronigativity_ev	5.3445
PM7_Back_Donation_Energy_ev	-1.333625
PM7_Electrophilicity_ev	2.6772593729496674
OPENEYE_Name	(2~{R},4~{R})-2,4-dihydroxy-2-methyl-pentanedioic acid
SMILES	C(=O)(C(CC(C(=O)O)(C)O)O)O
Canonical_SMILES	O[C@@H](C(=O)O)C[C@](C(=O)O)(O)C
InChI	1/C6H10O6/c1-6(12,5(10)11)2-3(7)4(8)9/h3,7,12H,2H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H10O6/c1-6(12,5(10)11)2-3(7)4(8)9/h3,7,12H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6-/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,6,11,7,9,8,10,12/E:(8,9)(10,11)/F:3,4,5,1,2,6,11,9,7,10,8,12/rA:22cCCCCCCOOOOOOHHHHHHHHHH/rB:;;;s1s4;s2s3s4;d1;d2;s1;s2;s5;s6;s3;s3;s3;s4;s4;s5;s9;s10;s11;s12;/rC:;-.634,-3.0981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;1,0,0;-.634,-4.0981,0;-.5,.866,0;.2321,-2.5981,0;.366,-1.366,0;-2.366,-2.0981,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;.6651,-2.8481,0;.799,-1.116,0;-2.799,-2.3481,0;
Duplicates	ChEBI192865_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192865_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192865_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192865_s0.sdf