CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03795 (4084)

Formula C₆H₁₀O₄

MW 146.14

InChIKey PKVVTUWHANFMQC-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP -0.3414

PSA 74.6

MR 33.8296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.92036

PM7_Total_Energy_ev -2053.39311

PM7_Electronic_Energy_ev -9818.10688

PM7_Dipole_Debye 3.43424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.233

PM7_LUMO_Energy_ev -0.319

PM7_COSMO_Area_square_ang 170.14

PM7_COSMO_Volue_cubic_ang 177.04

PM7_Electron_Affinity_ev 0.319

PM7_Ionization_Energy_ev 10.233

PM7_Energy_Gap_ev 9.914

PM7_Global_Hardness_ev 4.957

PM7_Global_Softness_ev 0.20173492031470647

PM7_Chemical_Potential_ev -5.276

PM7_Electronigativity_ev 5.276

PM7_Back_Donation_Energy_ev -1.23925

PM7_Electrophilicity_ev 2.8077643736130726

OPENEYE_Name 4-hydroxy-3,3-dimethyl-2-oxo-butanoic acid

SMILES C(=O)(C(=O)O)C(C)(C)CO

Canonical_SMILES OCC(C(=O)C(=O)O)(C)C

InChI 1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)

AuxInfo 1/1/N:3,4,5,1,2,6,10,7,8,9/E:(1,2)(9,10)/F:3,4,5,1,2,6,10,7,9,8/E:(1,2)/rA:20nCCCCCCOOOOHHHHHHHHHH/rB:s1;;;;s1s3s4s5;d1;d2;s2;s5;s3;s3;s3;s4;s4;s4;s5;s5;s9;s10;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.5,2.5981,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.25,-2.1651,0;-1.25,3.0311,0;

Duplicates DB03795

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03795.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03795.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03795.sdf

Formula	C₆H₁₀O₄
MW	146.14
InChIKey	PKVVTUWHANFMQC-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	-0.3414
PSA	74.6
MR	33.8296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.92036
PM7_Total_Energy_ev	-2053.39311
PM7_Electronic_Energy_ev	-9818.10688
PM7_Dipole_Debye	3.43424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.233
PM7_LUMO_Energy_ev	-0.319
PM7_COSMO_Area_square_ang	170.14
PM7_COSMO_Volue_cubic_ang	177.04
PM7_Electron_Affinity_ev	0.319
PM7_Ionization_Energy_ev	10.233
PM7_Energy_Gap_ev	9.914
PM7_Global_Hardness_ev	4.957
PM7_Global_Softness_ev	0.20173492031470647
PM7_Chemical_Potential_ev	-5.276
PM7_Electronigativity_ev	5.276
PM7_Back_Donation_Energy_ev	-1.23925
PM7_Electrophilicity_ev	2.8077643736130726
OPENEYE_Name	4-hydroxy-3,3-dimethyl-2-oxo-butanoic acid
SMILES	C(=O)(C(=O)O)C(C)(C)CO
Canonical_SMILES	OCC(C(=O)C(=O)O)(C)C
InChI	1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)
AuxInfo	1/1/N:3,4,5,1,2,6,10,7,8,9/E:(1,2)(9,10)/F:3,4,5,1,2,6,10,7,9,8/E:(1,2)/rA:20nCCCCCCOOOOHHHHHHHHHH/rB:s1;;;;s1s3s4s5;d1;d2;s2;s5;s3;s3;s3;s4;s4;s4;s5;s5;s9;s10;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.5,2.5981,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.25,-2.1651,0;-1.25,3.0311,0;
Duplicates	DB03795
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03795.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03795.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03795.sdf