CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03343_t1 (3628)

Formula C₄H₄O₅

MW 132.07

InChIKey BJEPYKJPYRNKOW-ICUIZDNCNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP -1.0934

PSA 94.83

MR 26.0474

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.04645

PM7_Total_Energy_ev -2023.11277

PM7_Electronic_Energy_ev -7710.39657

PM7_Dipole_Debye 3.18717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.264

PM7_LUMO_Energy_ev 9.868

PM7_COSMO_Area_square_ang 148.15

PM7_COSMO_Volue_cubic_ang 138.75

PM7_Electron_Affinity_ev -9.868

PM7_Ionization_Energy_ev 1.264

PM7_Energy_Gap_ev 11.132

PM7_Global_Hardness_ev 5.566

PM7_Global_Softness_ev 0.17966223499820339

PM7_Chemical_Potential_ev 4.302

PM7_Electronigativity_ev -4.302

PM7_Back_Donation_Energy_ev -1.3915

PM7_Electrophilicity_ev 1.6625228171038449

OPENEYE_Name (2~{R})-2-hydroxybutanedioate

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

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

InChI 1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/fC4H4O5/q-2

InChI_3D 1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1

AuxInfo 1/1/N:1,4,2,3,9,5,8,6,7/E:(6,7)(8,9)/F:m/E:m/rA:13cCCCCOOO-O-OHHHH/rB:s1;;s1s3;d2;d3;s3;s2;s4;s1;s1;s4;s9;/rC:;1,0,0;-2,0,0;-1,0,0;1.5,-.866,0;-2.5,.866,0;-2.5,-.866,0;1.5,.866,0;-1,-1,0;0,-.5,0;0,.5,0;-1,.5,0;-1.433,-1.25,0;

Duplicates DB03343_t1;DB15555_m1_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03343_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03343_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03343_t1.sdf

Formula	C₄H₄O₅
MW	132.07
InChIKey	BJEPYKJPYRNKOW-ICUIZDNCNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	-1.0934
PSA	94.83
MR	26.0474
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.04645
PM7_Total_Energy_ev	-2023.11277
PM7_Electronic_Energy_ev	-7710.39657
PM7_Dipole_Debye	3.18717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.264
PM7_LUMO_Energy_ev	9.868
PM7_COSMO_Area_square_ang	148.15
PM7_COSMO_Volue_cubic_ang	138.75
PM7_Electron_Affinity_ev	-9.868
PM7_Ionization_Energy_ev	1.264
PM7_Energy_Gap_ev	11.132
PM7_Global_Hardness_ev	5.566
PM7_Global_Softness_ev	0.17966223499820339
PM7_Chemical_Potential_ev	4.302
PM7_Electronigativity_ev	-4.302
PM7_Back_Donation_Energy_ev	-1.3915
PM7_Electrophilicity_ev	1.6625228171038449
OPENEYE_Name	(2~{R})-2-hydroxybutanedioate
SMILES	C(C(=O)[O-])C(C(=O)[O-])O
Canonical_SMILES	OC(=O)C[C@H](C(=O)O)O
InChI	1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/fC4H4O5/q-2
InChI_3D	1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
AuxInfo	1/1/N:1,4,2,3,9,5,8,6,7/E:(6,7)(8,9)/F:m/E:m/rA:13cCCCCOOO-O-OHHHH/rB:s1;;s1s3;d2;d3;s3;s2;s4;s1;s1;s4;s9;/rC:;1,0,0;-2,0,0;-1,0,0;1.5,-.866,0;-2.5,.866,0;-2.5,-.866,0;1.5,.866,0;-1,-1,0;0,-.5,0;0,.5,0;-1,.5,0;-1.433,-1.25,0;
Duplicates	DB03343_t1;DB15555_m1_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03343_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03343_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03343_t1.sdf