CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15041_p0 (12200)

Formula C₈H₁₄FNO₄

MW 207.2

InChIKey MKDNDKMECWBLOF-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.45

logP 0.9392

PSA 100.62

MR 46.872

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.54454

PM7_Total_Energy_ev -3005.7254

PM7_Electronic_Energy_ev -16207.81026

PM7_Dipole_Debye 3.02975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.291

PM7_LUMO_Energy_ev 0.418

PM7_COSMO_Area_square_ang 230.34

PM7_COSMO_Volue_cubic_ang 246.07

PM7_Electron_Affinity_ev -0.418

PM7_Ionization_Energy_ev 10.291

PM7_Energy_Gap_ev 10.709

PM7_Global_Hardness_ev 5.3545

PM7_Global_Softness_ev 0.18675880100849754

PM7_Chemical_Potential_ev -4.9365

PM7_Electronigativity_ev 4.9365

PM7_Back_Donation_Energy_ev -1.338625

PM7_Electrophilicity_ev 2.2755656223737044

OPENEYE_Name (2~{S},4~{S})-2-amino-4-(3-fluoropropyl)pentanedioic acid

SMILES C(=O)(C(CCCF)CC(C(=O)O)N)O

Canonical_SMILES FCCC[C@H](C(=O)O)C[C@@H](C(=O)O)N

InChI 1/C8H14FNO4/c9-3-1-2-5(7(11)12)4-6(10)8(13)14/h5-6H,1-4,10H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C8H14FNO4/c9-3-1-2-5(7(11)12)4-6(10)8(13)14/h5-6H,1-4,10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1

AuxInfo 1/1/N:3,4,6,5,7,8,1,2,14,9,10,12,11,13/E:(11,12)(13,14)/F:3,4,6,5,7,8,1,2,14,9,12,10,13,11/rA:28cCCCCCCCCNOOOOFHHHHHHHHHHHHHH/rB:;;s3;;s3;s1s4s5;s2s5;s8;d1;d2;s1;s2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s12;s13;/rC:;-3.0981,.634,0;1.2321,-1.866,0;.366,-1.366,0;-1.366,-.366,0;2.0981,-2.366,0;-.5,-.866,0;-2.2321,.134,0;-2.7321,-.7321,0;1,0,0;-3.9641,.134,0;-.5,.866,0;-3.0981,1.634,0;2.9641,-2.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;-1.9821,.567,0;-2.4821,-1.1651,0;-3.2321,-.7321,0;-.25,1.299,0;-3.5311,1.884,0;

Duplicates DB15041_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15041_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15041_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15041_p0.sdf

Formula	C₈H₁₄FNO₄
MW	207.2
InChIKey	MKDNDKMECWBLOF-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.45
logP	0.9392
PSA	100.62
MR	46.872
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.54454
PM7_Total_Energy_ev	-3005.7254
PM7_Electronic_Energy_ev	-16207.81026
PM7_Dipole_Debye	3.02975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.291
PM7_LUMO_Energy_ev	0.418
PM7_COSMO_Area_square_ang	230.34
PM7_COSMO_Volue_cubic_ang	246.07
PM7_Electron_Affinity_ev	-0.418
PM7_Ionization_Energy_ev	10.291
PM7_Energy_Gap_ev	10.709
PM7_Global_Hardness_ev	5.3545
PM7_Global_Softness_ev	0.18675880100849754
PM7_Chemical_Potential_ev	-4.9365
PM7_Electronigativity_ev	4.9365
PM7_Back_Donation_Energy_ev	-1.338625
PM7_Electrophilicity_ev	2.2755656223737044
OPENEYE_Name	(2~{S},4~{S})-2-amino-4-(3-fluoropropyl)pentanedioic acid
SMILES	C(=O)(C(CCCF)CC(C(=O)O)N)O
Canonical_SMILES	FCCC[C@H](C(=O)O)C[C@@H](C(=O)O)N
InChI	1/C8H14FNO4/c9-3-1-2-5(7(11)12)4-6(10)8(13)14/h5-6H,1-4,10H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C8H14FNO4/c9-3-1-2-5(7(11)12)4-6(10)8(13)14/h5-6H,1-4,10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
AuxInfo	1/1/N:3,4,6,5,7,8,1,2,14,9,10,12,11,13/E:(11,12)(13,14)/F:3,4,6,5,7,8,1,2,14,9,12,10,13,11/rA:28cCCCCCCCCNOOOOFHHHHHHHHHHHHHH/rB:;;s3;;s3;s1s4s5;s2s5;s8;d1;d2;s1;s2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s12;s13;/rC:;-3.0981,.634,0;1.2321,-1.866,0;.366,-1.366,0;-1.366,-.366,0;2.0981,-2.366,0;-.5,-.866,0;-2.2321,.134,0;-2.7321,-.7321,0;1,0,0;-3.9641,.134,0;-.5,.866,0;-3.0981,1.634,0;2.9641,-2.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;-1.116,.067,0;-1.616,-.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;-1.9821,.567,0;-2.4821,-1.1651,0;-3.2321,-.7321,0;-.25,1.299,0;-3.5311,1.884,0;
Duplicates	DB15041_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15041_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15041_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15041_p0.sdf