CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179832_s0 (95761)

Formula C₅H₁₀O₅

MW 150.13

InChIKey SJXSBTISVFRFLJ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.83

logP -1.8248

PSA 97.99

MR 31.4062

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.2305

PM7_Total_Energy_ev -2226.11157

PM7_Electronic_Energy_ev -10248.96438

PM7_Dipole_Debye 1.7836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.657

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 171.47

PM7_COSMO_Volue_cubic_ang 170.07

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 10.657

PM7_Energy_Gap_ev 10.672

PM7_Global_Hardness_ev 5.336

PM7_Global_Softness_ev 0.1874062968515742

PM7_Chemical_Potential_ev -5.321

PM7_Electronigativity_ev 5.321

PM7_Back_Donation_Energy_ev -1.334

PM7_Electrophilicity_ev 2.6530210832083956

OPENEYE_Name (2~{R},3~{S})-2,3,5-trihydroxypentanoic acid

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

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

InChI 1/C5H10O5/c6-2-1-3(7)4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)/f/h9H

InChI_3D 1S/C5H10O5/c6-2-1-3(7)4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)/t3-,4+/m0/s1

AuxInfo 1/1/N:2,3,5,4,1,8,10,9,6,7/E:(9,10)/F:2,3,5,4,1,8,10,9,7,6/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:;s2;s1;s2s4;d1;s1;s3;s4;s5;s2;s2;s3;s3;s4;s5;s7;s8;s9;s10;/rC:;-1.5,-2.5981,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.5,-4.3301,0;.366,-1.366,0;-1.866,-1.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-2.25,-4.7631,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates ChEBI179832_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179832_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179832_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179832_s0.sdf

Formula	C₅H₁₀O₅
MW	150.13
InChIKey	SJXSBTISVFRFLJ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.83
logP	-1.8248
PSA	97.99
MR	31.4062
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.2305
PM7_Total_Energy_ev	-2226.11157
PM7_Electronic_Energy_ev	-10248.96438
PM7_Dipole_Debye	1.7836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.657
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	171.47
PM7_COSMO_Volue_cubic_ang	170.07
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	10.657
PM7_Energy_Gap_ev	10.672
PM7_Global_Hardness_ev	5.336
PM7_Global_Softness_ev	0.1874062968515742
PM7_Chemical_Potential_ev	-5.321
PM7_Electronigativity_ev	5.321
PM7_Back_Donation_Energy_ev	-1.334
PM7_Electrophilicity_ev	2.6530210832083956
OPENEYE_Name	(2~{R},3~{S})-2,3,5-trihydroxypentanoic acid
SMILES	C(=O)(C(C(CCO)O)O)O
Canonical_SMILES	OCC[C@@H]([C@H](C(=O)O)O)O
InChI	1/C5H10O5/c6-2-1-3(7)4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)/f/h9H
InChI_3D	1S/C5H10O5/c6-2-1-3(7)4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)/t3-,4+/m0/s1
AuxInfo	1/1/N:2,3,5,4,1,8,10,9,6,7/E:(9,10)/F:2,3,5,4,1,8,10,9,7,6/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:;s2;s1;s2s4;d1;s1;s3;s4;s5;s2;s2;s3;s3;s4;s5;s7;s8;s9;s10;/rC:;-1.5,-2.5981,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.5,-4.3301,0;.366,-1.366,0;-1.866,-1.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-2.25,-4.7631,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	ChEBI179832_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179832_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179832_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179832_s0.sdf