CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15344 (12404)

Formula C₅H₁₀O₃

MW 118.13

InChIKey AXFYFNCPONWUHW-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 0.232

PSA 57.53

MR 29.1206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.45968

PM7_Total_Energy_ev -1636.23518

PM7_Electronic_Energy_ev -7201.44894

PM7_Dipole_Debye 2.78197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.731

PM7_LUMO_Energy_ev 0.531

PM7_COSMO_Area_square_ang 151.59

PM7_COSMO_Volue_cubic_ang 149.22

PM7_Electron_Affinity_ev -0.531

PM7_Ionization_Energy_ev 10.731

PM7_Energy_Gap_ev 11.262

PM7_Global_Hardness_ev 5.631

PM7_Global_Softness_ev 0.1775883502042266

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -1.40775

PM7_Electrophilicity_ev 2.309536494405967

OPENEYE_Name 3-hydroxy-3-methyl-butanoic acid

SMILES C(=O)(CC(C)(C)O)O

Canonical_SMILES OC(=O)CC(O)(C)C

InChI 1/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(1,2)(6,7)/F:2,3,4,1,5,7,6,8/E:(1,2)/rA:18nCCCCCOOOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s7;s8;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;-.134,-2.7321,0;

Duplicates DB15344

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15344.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15344.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15344.sdf

Formula	C₅H₁₀O₃
MW	118.13
InChIKey	AXFYFNCPONWUHW-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	0.232
PSA	57.53
MR	29.1206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.45968
PM7_Total_Energy_ev	-1636.23518
PM7_Electronic_Energy_ev	-7201.44894
PM7_Dipole_Debye	2.78197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.731
PM7_LUMO_Energy_ev	0.531
PM7_COSMO_Area_square_ang	151.59
PM7_COSMO_Volue_cubic_ang	149.22
PM7_Electron_Affinity_ev	-0.531
PM7_Ionization_Energy_ev	10.731
PM7_Energy_Gap_ev	11.262
PM7_Global_Hardness_ev	5.631
PM7_Global_Softness_ev	0.1775883502042266
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-1.40775
PM7_Electrophilicity_ev	2.309536494405967
OPENEYE_Name	3-hydroxy-3-methyl-butanoic acid
SMILES	C(=O)(CC(C)(C)O)O
Canonical_SMILES	OC(=O)CC(O)(C)C
InChI	1/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(1,2)(6,7)/F:2,3,4,1,5,7,6,8/E:(1,2)/rA:18nCCCCCOOOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s7;s8;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;-.134,-2.7321,0;
Duplicates	DB15344
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15344.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15344.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15344.sdf