CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16029 (12741)

Formula C₉H₁₅FO₄

MW 206.21

InChIKey BOYGOAXVKOOCKN-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.6918

PSA 74.6

MR 48.7116

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.9811

PM7_Total_Energy_ev -2955.9993

PM7_Electronic_Energy_ev -16034.41112

PM7_Dipole_Debye 2.55372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.144

PM7_LUMO_Energy_ev 0.423

PM7_COSMO_Area_square_ang 234.31

PM7_COSMO_Volue_cubic_ang 249.21

PM7_Electron_Affinity_ev -0.423

PM7_Ionization_Energy_ev 11.144

PM7_Energy_Gap_ev 11.567

PM7_Global_Hardness_ev 5.7835

PM7_Global_Softness_ev 0.1729056799515864

PM7_Chemical_Potential_ev -5.3605

PM7_Electronigativity_ev 5.3605

PM7_Back_Donation_Energy_ev -1.445875

PM7_Electrophilicity_ev 2.484218920204029

OPENEYE_Name 2-(5-fluoropentyl)-2-methyl-propanedioic acid

SMILES C(=O)(C(C(=O)O)(C)CCCCCF)O

Canonical_SMILES FCCCCCC(C(=O)O)(C(=O)O)C

InChI 1/C9H15FO4/c1-9(7(11)12,8(13)14)5-3-2-4-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C9H15FO4/c1-9(7(11)12,8(13)14)5-3-2-4-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,14,10,12,11,13/E:(7,8)(11,12,13,14)/gE:(1,2)/F:3,4,5,6,7,8,1,2,9,14,12,10,13,11/E:(7,8)(11,13)(12,14)/rA:29nCCCCCCCCCOOOOFHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s2s3s7;d1;d2;s1;s2;s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;/rC:;-1,-1.7321,0;-1.366,-.366,0;2.0981,-2.366,0;1.2321,-1.866,0;2.9641,-2.866,0;.366,-1.366,0;3.8301,-3.366,0;-.5,-.866,0;1,0,0;-.5,-2.5981,0;-.5,.866,0;-2,-1.7321,0;4.6962,-3.866,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;1.8481,-2.799,0;2.3481,-1.933,0;1.4821,-1.433,0;.9821,-2.299,0;2.7141,-3.299,0;3.2141,-2.433,0;.616,-.933,0;.116,-1.799,0;4.0801,-2.933,0;3.5801,-3.799,0;-.25,1.299,0;-2.25,-2.1651,0;

Duplicates DB16029

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16029.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16029.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16029.sdf

Formula	C₉H₁₅FO₄
MW	206.21
InChIKey	BOYGOAXVKOOCKN-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.6918
PSA	74.6
MR	48.7116
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.9811
PM7_Total_Energy_ev	-2955.9993
PM7_Electronic_Energy_ev	-16034.41112
PM7_Dipole_Debye	2.55372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.144
PM7_LUMO_Energy_ev	0.423
PM7_COSMO_Area_square_ang	234.31
PM7_COSMO_Volue_cubic_ang	249.21
PM7_Electron_Affinity_ev	-0.423
PM7_Ionization_Energy_ev	11.144
PM7_Energy_Gap_ev	11.567
PM7_Global_Hardness_ev	5.7835
PM7_Global_Softness_ev	0.1729056799515864
PM7_Chemical_Potential_ev	-5.3605
PM7_Electronigativity_ev	5.3605
PM7_Back_Donation_Energy_ev	-1.445875
PM7_Electrophilicity_ev	2.484218920204029
OPENEYE_Name	2-(5-fluoropentyl)-2-methyl-propanedioic acid
SMILES	C(=O)(C(C(=O)O)(C)CCCCCF)O
Canonical_SMILES	FCCCCCC(C(=O)O)(C(=O)O)C
InChI	1/C9H15FO4/c1-9(7(11)12,8(13)14)5-3-2-4-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C9H15FO4/c1-9(7(11)12,8(13)14)5-3-2-4-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,14,10,12,11,13/E:(7,8)(11,12,13,14)/gE:(1,2)/F:3,4,5,6,7,8,1,2,9,14,12,10,13,11/E:(7,8)(11,13)(12,14)/rA:29nCCCCCCCCCOOOOFHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s2s3s7;d1;d2;s1;s2;s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;/rC:;-1,-1.7321,0;-1.366,-.366,0;2.0981,-2.366,0;1.2321,-1.866,0;2.9641,-2.866,0;.366,-1.366,0;3.8301,-3.366,0;-.5,-.866,0;1,0,0;-.5,-2.5981,0;-.5,.866,0;-2,-1.7321,0;4.6962,-3.866,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;1.8481,-2.799,0;2.3481,-1.933,0;1.4821,-1.433,0;.9821,-2.299,0;2.7141,-3.299,0;3.2141,-2.433,0;.616,-.933,0;.116,-1.799,0;4.0801,-2.933,0;3.5801,-3.799,0;-.25,1.299,0;-2.25,-2.1651,0;
Duplicates	DB16029
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16029.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16029.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16029.sdf