CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03799_p7 (4088)

Formula C₅H₈F₃NO₂S

MW 203.18

InChIKey YLJLTSVBCXYTQK-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP 0.3246

PSA 90.24

MR 39.6679

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.20086

PM7_Total_Energy_ev -3072.38139

PM7_Electronic_Energy_ev -13398.51085

PM7_Dipole_Debye 11.02908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 200.91

PM7_COSMO_Volue_cubic_ang 206.27

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -5.613

PM7_Electronigativity_ev 5.613

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 3.832818613138686

OPENEYE_Name (2~{S})-2-azaniumyl-4-(trifluoromethylsulfanyl)butanoate

SMILES C(=O)(C(CCSC(F)(F)F)[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H](CCSC(F)(F)F)[NH3+]

InChI 1/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/f/h9H

InChI_3D 1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/p+1/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,9,10,11,6,7,8,12/E:(6,7,8)(10,11)/F:m/E:m/rA:20cCCCCCN+OO-FFFSHHHHHHHH/rB:;s2;s1s2;;s4;d1;s1;s5;s5;s5;s3s5;s2;s2;s3;s3;s4;s6;s6;s6;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.8301,-3.366,0;2.4641,-3.7321,0;3.4641,-2,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB03799_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03799_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03799_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03799_p7.sdf

Formula	C₅H₈F₃NO₂S
MW	203.18
InChIKey	YLJLTSVBCXYTQK-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	0.3246
PSA	90.24
MR	39.6679
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.20086
PM7_Total_Energy_ev	-3072.38139
PM7_Electronic_Energy_ev	-13398.51085
PM7_Dipole_Debye	11.02908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	200.91
PM7_COSMO_Volue_cubic_ang	206.27
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-5.613
PM7_Electronigativity_ev	5.613
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	3.832818613138686
OPENEYE_Name	(2~{S})-2-azaniumyl-4-(trifluoromethylsulfanyl)butanoate
SMILES	C(=O)(C(CCSC(F)(F)F)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CCSC(F)(F)F)[NH3+]
InChI	1/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/f/h9H
InChI_3D	1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/p+1/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,9,10,11,6,7,8,12/E:(6,7,8)(10,11)/F:m/E:m/rA:20cCCCCCN+OO-FFFSHHHHHHHH/rB:;s2;s1s2;;s4;d1;s1;s5;s5;s5;s3s5;s2;s2;s3;s3;s4;s6;s6;s6;/rC:;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.8301,-3.366,0;2.4641,-3.7321,0;3.4641,-2,0;2.0981,-2.366,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB03799_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03799_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03799_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03799_p7.sdf