CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03750 (4038)

Formula C₅H₁₀O₂

MW 102.13

InChIKey GWYFCOCPABKNJV-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.1171

PSA 37.3

MR 27.9208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.54528

PM7_Total_Energy_ev -1340.74228

PM7_Electronic_Energy_ev -5615.21703

PM7_Dipole_Debye 1.90456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.085

PM7_LUMO_Energy_ev 0.849

PM7_COSMO_Area_square_ang 145.58

PM7_COSMO_Volue_cubic_ang 139

PM7_Electron_Affinity_ev -0.849

PM7_Ionization_Energy_ev 11.085

PM7_Energy_Gap_ev 11.934

PM7_Global_Hardness_ev 5.967

PM7_Global_Softness_ev 0.16758840288252053

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -1.49175

PM7_Electrophilicity_ev 2.1948989441930618

OPENEYE_Name 3-methylbutanoic acid

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

Canonical_SMILES CC(CC(=O)O)C

InChI 1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

AuxInfo 1/1/N:2,3,4,5,1,6,7/E:(1,2)(6,7)/F:2,3,4,5,1,7,6/E:(1,2)/rA:17nCCCCCOOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-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;-.567,-1.9821,0;-.25,1.299,0;

Duplicates DB03750

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03750.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03750.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03750.sdf

Formula	C₅H₁₀O₂
MW	102.13
InChIKey	GWYFCOCPABKNJV-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.1171
PSA	37.3
MR	27.9208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.54528
PM7_Total_Energy_ev	-1340.74228
PM7_Electronic_Energy_ev	-5615.21703
PM7_Dipole_Debye	1.90456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.085
PM7_LUMO_Energy_ev	0.849
PM7_COSMO_Area_square_ang	145.58
PM7_COSMO_Volue_cubic_ang	139
PM7_Electron_Affinity_ev	-0.849
PM7_Ionization_Energy_ev	11.085
PM7_Energy_Gap_ev	11.934
PM7_Global_Hardness_ev	5.967
PM7_Global_Softness_ev	0.16758840288252053
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-1.49175
PM7_Electrophilicity_ev	2.1948989441930618
OPENEYE_Name	3-methylbutanoic acid
SMILES	C(=O)(CC(C)C)O
Canonical_SMILES	CC(CC(=O)O)C
InChI	1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
AuxInfo	1/1/N:2,3,4,5,1,6,7/E:(1,2)(6,7)/F:2,3,4,5,1,7,6/E:(1,2)/rA:17nCCCCCOOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s7;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-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;-.567,-1.9821,0;-.25,1.299,0;
Duplicates	DB03750
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03750.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03750.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03750.sdf