CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01930 (2164)

Formula C₆H₁₁O₄

MW 147.15

InChIKey OTOIIPJYVQJATP-QYJRJERENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP -0.5496

PSA 77.76

MR 34.7914

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.04042

PM7_Total_Energy_ev -2069.4023

PM7_Electronic_Energy_ev -10191.01441

PM7_Dipole_Debye 6.9222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.188

PM7_LUMO_Energy_ev 6.426

PM7_COSMO_Area_square_ang 167.32

PM7_COSMO_Volue_cubic_ang 177.5

PM7_Electron_Affinity_ev -6.426

PM7_Ionization_Energy_ev 5.188

PM7_Energy_Gap_ev 11.614

PM7_Global_Hardness_ev 5.807

PM7_Global_Softness_ev 0.1722059583261581

PM7_Chemical_Potential_ev 0.619

PM7_Electronigativity_ev -0.619

PM7_Back_Donation_Energy_ev -1.45175

PM7_Electrophilicity_ev 0.03299130359910453

OPENEYE_Name (2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoate

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

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

InChI 1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/fC6H11O4/q-1

InChI_3D 1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,9,10,7,8/E:(1,2)(9,10)/F:m/E:m/rA:21cCCCCCCO-OOOHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;s1;d1;s4;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s9;s10;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.7321,-.7321,0;-1.366,-.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-.067,-1.116,0;-2.7321,-.2321,0;-1.366,.134,0;

Duplicates DB01930

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01930.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01930.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01930.sdf

Formula	C₆H₁₁O₄
MW	147.15
InChIKey	OTOIIPJYVQJATP-QYJRJERENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	-0.5496
PSA	77.76
MR	34.7914
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.04042
PM7_Total_Energy_ev	-2069.4023
PM7_Electronic_Energy_ev	-10191.01441
PM7_Dipole_Debye	6.9222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.188
PM7_LUMO_Energy_ev	6.426
PM7_COSMO_Area_square_ang	167.32
PM7_COSMO_Volue_cubic_ang	177.5
PM7_Electron_Affinity_ev	-6.426
PM7_Ionization_Energy_ev	5.188
PM7_Energy_Gap_ev	11.614
PM7_Global_Hardness_ev	5.807
PM7_Global_Softness_ev	0.1722059583261581
PM7_Chemical_Potential_ev	0.619
PM7_Electronigativity_ev	-0.619
PM7_Back_Donation_Energy_ev	-1.45175
PM7_Electrophilicity_ev	0.03299130359910453
OPENEYE_Name	(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoate
SMILES	C(=O)(C(C(C)(C)CO)O)[O-]
Canonical_SMILES	OCC([C@H](C(=O)O)O)(C)C
InChI	1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/fC6H11O4/q-1
InChI_3D	1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,9,10,7,8/E:(1,2)(9,10)/F:m/E:m/rA:21cCCCCCCO-OOOHHHHHHHHHHH/rB:;;;s1;s2s3s4s5;s1;d1;s4;s5;s2;s2;s2;s3;s3;s3;s4;s4;s5;s9;s10;/rC:;-1.5,-2.5981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-2.7321,-.7321,0;-1.366,-.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.616,-.799,0;-2.116,-1.6651,0;-.067,-1.116,0;-2.7321,-.2321,0;-1.366,.134,0;
Duplicates	DB01930
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01930.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01930.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01930.sdf