CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03993 (4283)

Formula C₆H₁₂O₂

MW 116.16

InChIKey FGKJLKRYENPLQH-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

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 1

logP 1.5072

PSA 37.3

MR 32.7278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.05126

PM7_Total_Energy_ev -1490.68166

PM7_Electronic_Energy_ev -6720.83286

PM7_Dipole_Debye 1.87131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.102

PM7_LUMO_Energy_ev 0.825

PM7_COSMO_Area_square_ang 166.08

PM7_COSMO_Volue_cubic_ang 161.7

PM7_Electron_Affinity_ev -0.825

PM7_Ionization_Energy_ev 11.102

PM7_Energy_Gap_ev 11.927

PM7_Global_Hardness_ev 5.9635

PM7_Global_Softness_ev 0.16768676113020878

PM7_Chemical_Potential_ev -5.1385

PM7_Electronigativity_ev 5.1385

PM7_Back_Donation_Energy_ev -1.490875

PM7_Electrophilicity_ev 2.2138159008971243

OPENEYE_Name 4-methylpentanoic acid

SMILES C(=O)(CCC(C)C)O

Canonical_SMILES CC(CCC(=O)O)C

InChI 1/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

AuxInfo 1/1/N:2,3,5,4,6,1,7,8/E:(1,2)(7,8)/F:2,3,5,4,6,1,8,7/E:(1,2)/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-.25,1.299,0;

Duplicates DB03993

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03993.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03993.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03993.sdf

Formula	C₆H₁₂O₂
MW	116.16
InChIKey	FGKJLKRYENPLQH-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
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	1
logP	1.5072
PSA	37.3
MR	32.7278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.05126
PM7_Total_Energy_ev	-1490.68166
PM7_Electronic_Energy_ev	-6720.83286
PM7_Dipole_Debye	1.87131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.102
PM7_LUMO_Energy_ev	0.825
PM7_COSMO_Area_square_ang	166.08
PM7_COSMO_Volue_cubic_ang	161.7
PM7_Electron_Affinity_ev	-0.825
PM7_Ionization_Energy_ev	11.102
PM7_Energy_Gap_ev	11.927
PM7_Global_Hardness_ev	5.9635
PM7_Global_Softness_ev	0.16768676113020878
PM7_Chemical_Potential_ev	-5.1385
PM7_Electronigativity_ev	5.1385
PM7_Back_Donation_Energy_ev	-1.490875
PM7_Electrophilicity_ev	2.2138159008971243
OPENEYE_Name	4-methylpentanoic acid
SMILES	C(=O)(CCC(C)C)O
Canonical_SMILES	CC(CCC(=O)O)C
InChI	1/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
AuxInfo	1/1/N:2,3,5,4,6,1,7,8/E:(1,2)(7,8)/F:2,3,5,4,6,1,8,7/E:(1,2)/rA:20nCCCCCCOOHHHHHHHHHHHH/rB:;;s1;s4;s2s3s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s8;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-.25,1.299,0;
Duplicates	DB03993
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03993.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03993.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03993.sdf