CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03799_p0 (4087)

Formula C₅H₈F₃NO₂S

MW 203.18

InChIKey YLJLTSVBCXYTQK-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP 1.7417

PSA 88.62

MR 38.4102

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.3535

PM7_Total_Energy_ev -3073.47758

PM7_Electronic_Energy_ev -13343.42539

PM7_Dipole_Debye 3.49801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.782

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 203.07

PM7_COSMO_Volue_cubic_ang 209.25

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 9.782

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -5.554

PM7_Electronigativity_ev 5.554

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 3.6479323557237464

OPENEYE_Name (2~{S})-2-amino-4-(trifluoromethylsulfanyl)butanoic acid

SMILES C(=O)(C(CCSC(F)(F)F)N)O

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

InChI 1/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/f/h10H

InChI_3D 1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/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:2,3,4,1,5,9,10,11,6,8,7,12/E:(6,7,8)/rA:20cCCCCCNOOFFFSHHHHHHHH/rB:;s2;s1s2;;s4;d1;s1;s5;s5;s5;s3s5;s2;s2;s3;s3;s4;s6;s6;s8;/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;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates DB03799_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03799_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03799_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03799_p0.sdf

Formula	C₅H₈F₃NO₂S
MW	203.18
InChIKey	YLJLTSVBCXYTQK-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	1.7417
PSA	88.62
MR	38.4102
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.3535
PM7_Total_Energy_ev	-3073.47758
PM7_Electronic_Energy_ev	-13343.42539
PM7_Dipole_Debye	3.49801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.782
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	203.07
PM7_COSMO_Volue_cubic_ang	209.25
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	9.782
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-5.554
PM7_Electronigativity_ev	5.554
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	3.6479323557237464
OPENEYE_Name	(2~{S})-2-amino-4-(trifluoromethylsulfanyl)butanoic acid
SMILES	C(=O)(C(CCSC(F)(F)F)N)O
Canonical_SMILES	OC(=O)[C@H](CCSC(F)(F)F)N
InChI	1/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/f/h10H
InChI_3D	1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/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:2,3,4,1,5,9,10,11,6,8,7,12/E:(6,7,8)/rA:20cCCCCCNOOFFFSHHHHHHHH/rB:;s2;s1s2;;s4;d1;s1;s5;s5;s5;s3s5;s2;s2;s3;s3;s4;s6;s6;s8;/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;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	DB03799_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03799_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03799_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03799_p0.sdf