CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15041_p7 (12201)

Formula C₈H₁₃FNO₄

MW 206.19

InChIKey MKDNDKMECWBLOF-DMEMUZGDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP -0.4779

PSA 102.24

MR 48.1297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.42842

PM7_Total_Energy_ev -2994.09419

PM7_Electronic_Energy_ev -15832.32908

PM7_Dipole_Debye 6.27189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.019

PM7_LUMO_Energy_ev 4.87

PM7_COSMO_Area_square_ang 224.86

PM7_COSMO_Volue_cubic_ang 236.82

PM7_Electron_Affinity_ev -4.87

PM7_Ionization_Energy_ev 6.019

PM7_Energy_Gap_ev 10.889

PM7_Global_Hardness_ev 5.4445

PM7_Global_Softness_ev 0.1836715951878042

PM7_Chemical_Potential_ev -0.5745

PM7_Electronigativity_ev 0.5745

PM7_Back_Donation_Energy_ev -1.361125

PM7_Electrophilicity_ev 0.03031042795481679

OPENEYE_Name (2~{S},4~{S})-2-azaniumyl-4-(3-fluoropropyl)pentanedioate

SMILES C(=O)(C(CCCF)CC(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES FCCC[C@H](C(=O)O)C[C@@H](C(=O)O)[NH3+]

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)/p-1/fC8H13FNO4/h10H/q-1

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)/p+1/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:m/E:m/rA:27cCCCCCCCCN+OOO-O-FHHHHHHHHHHHHH/rB:;;s3;;s3;s1s4s5;s2s5;s8;d1;d2;s1;s2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;/rC:;-2.7321,-.7321,0;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;-3.0981,.634,0;1,0,0;-2.2321,-1.5981,0;-.5,.866,0;-3.7321,-.7321,0;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;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;

Duplicates DB15041_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15041_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15041_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15041_p7.sdf

Formula	C₈H₁₃FNO₄
MW	206.19
InChIKey	MKDNDKMECWBLOF-DMEMUZGDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	-0.4779
PSA	102.24
MR	48.1297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.42842
PM7_Total_Energy_ev	-2994.09419
PM7_Electronic_Energy_ev	-15832.32908
PM7_Dipole_Debye	6.27189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.019
PM7_LUMO_Energy_ev	4.87
PM7_COSMO_Area_square_ang	224.86
PM7_COSMO_Volue_cubic_ang	236.82
PM7_Electron_Affinity_ev	-4.87
PM7_Ionization_Energy_ev	6.019
PM7_Energy_Gap_ev	10.889
PM7_Global_Hardness_ev	5.4445
PM7_Global_Softness_ev	0.1836715951878042
PM7_Chemical_Potential_ev	-0.5745
PM7_Electronigativity_ev	0.5745
PM7_Back_Donation_Energy_ev	-1.361125
PM7_Electrophilicity_ev	0.03031042795481679
OPENEYE_Name	(2~{S},4~{S})-2-azaniumyl-4-(3-fluoropropyl)pentanedioate
SMILES	C(=O)(C(CCCF)CC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	FCCC[C@H](C(=O)O)C[C@@H](C(=O)O)[NH3+]
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)/p-1/fC8H13FNO4/h10H/q-1
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)/p+1/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:m/E:m/rA:27cCCCCCCCCN+OOO-O-FHHHHHHHHHHHHH/rB:;;s3;;s3;s1s4s5;s2s5;s8;d1;d2;s1;s2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;/rC:;-2.7321,-.7321,0;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;-3.0981,.634,0;1,0,0;-2.2321,-1.5981,0;-.5,.866,0;-3.7321,-.7321,0;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;-3.3481,.201,0;-2.8481,1.067,0;-3.5311,.884,0;
Duplicates	DB15041_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15041_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15041_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15041_p7.sdf