CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45912 (13580)

Formula C₄H₇O₅

MW 135.1

InChIKey JPIJQSOTBSSVTP-ILNGZKEYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.61

logP -2.2149

PSA 97.99

MR 26.5992

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.8627

PM7_Total_Energy_ev -2064.72989

PM7_Electronic_Energy_ev -8686.36422

PM7_Dipole_Debye 4.37857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.358

PM7_LUMO_Energy_ev 5.997

PM7_COSMO_Area_square_ang 148.79

PM7_COSMO_Volue_cubic_ang 144.73

PM7_Electron_Affinity_ev -5.997

PM7_Ionization_Energy_ev 5.358

PM7_Energy_Gap_ev 11.355

PM7_Global_Hardness_ev 5.6775

PM7_Global_Softness_ev 0.17613386173491855

PM7_Chemical_Potential_ev 0.3195

PM7_Electronigativity_ev -0.3195

PM7_Back_Donation_Energy_ev -1.419375

PM7_Electrophilicity_ev 0.008989894319682959

OPENEYE_Name (2~{S},3~{R})-2,3,4-trihydroxybutanoate

SMILES C(=O)(C(C(CO)O)O)[O-]

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

InChI 1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/fC4H7O5/q-1

InChI_3D 1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1

AuxInfo 1/1/N:2,4,3,1,7,9,8,5,6/E:(8,9)/F:m/E:m/rA:16cCCCCO-OOOOHHHHHHH/rB:;s1;s2s3;s1;d1;s2;s3;s4;s2;s2;s3;s4;s7;s8;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2,-3.4641,0;.366,-1.366,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;-1.75,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates ChEBI45912;ChEBI57561;ChEBI136591

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45912.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45912.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45912.sdf

Formula	C₄H₇O₅
MW	135.1
InChIKey	JPIJQSOTBSSVTP-ILNGZKEYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.61
logP	-2.2149
PSA	97.99
MR	26.5992
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.8627
PM7_Total_Energy_ev	-2064.72989
PM7_Electronic_Energy_ev	-8686.36422
PM7_Dipole_Debye	4.37857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.358
PM7_LUMO_Energy_ev	5.997
PM7_COSMO_Area_square_ang	148.79
PM7_COSMO_Volue_cubic_ang	144.73
PM7_Electron_Affinity_ev	-5.997
PM7_Ionization_Energy_ev	5.358
PM7_Energy_Gap_ev	11.355
PM7_Global_Hardness_ev	5.6775
PM7_Global_Softness_ev	0.17613386173491855
PM7_Chemical_Potential_ev	0.3195
PM7_Electronigativity_ev	-0.3195
PM7_Back_Donation_Energy_ev	-1.419375
PM7_Electrophilicity_ev	0.008989894319682959
OPENEYE_Name	(2~{S},3~{R})-2,3,4-trihydroxybutanoate
SMILES	C(=O)(C(C(CO)O)O)[O-]
Canonical_SMILES	OC[C@H]([C@@H](C(=O)O)O)O
InChI	1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/fC4H7O5/q-1
InChI_3D	1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1
AuxInfo	1/1/N:2,4,3,1,7,9,8,5,6/E:(8,9)/F:m/E:m/rA:16cCCCCO-OOOOHHHHHHH/rB:;s1;s2s3;s1;d1;s2;s3;s4;s2;s2;s3;s4;s7;s8;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2,-3.4641,0;.366,-1.366,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.567,-1.9821,0;-1.75,-3.8971,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	ChEBI45912;ChEBI57561;ChEBI136591
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45912.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45912.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45912.sdf