CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03816_p0 (4103)

Formula C₅H₉F₂NO₂S

MW 185.19

InChIKey YHBNXKYHZMAFED-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

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 -2.33

logP 1.4445

PSA 88.62

MR 38.3212

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.55604

PM7_Total_Energy_ev -2620.83373

PM7_Electronic_Energy_ev -11460.07331

PM7_Dipole_Debye 1.94875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 195.68

PM7_COSMO_Volue_cubic_ang 199.9

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -5.1875

PM7_Electronigativity_ev 5.1875

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 3.1551361531246336

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

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

Canonical_SMILES FC(SCC[C@@H](C(=O)O)N)F

InChI 1/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/f/h9H

InChI_3D 1S/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,9,10,6,7,8,11/E:(6,7)(9,10)/F:2,3,4,1,5,9,10,6,8,7,11/E:(6,7)/rA:20cCCCCCNOOFFSHHHHHHHHH/rB:;s2;s1s2;;s4;d1;s1;s5;s5;s3s5;s2;s2;s3;s3;s4;s5;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;3.4641,-2,0;3.8301,-3.366,0;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;2.7141,-3.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates DB03816_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03816_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03816_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03816_p0.sdf

Formula	C₅H₉F₂NO₂S
MW	185.19
InChIKey	YHBNXKYHZMAFED-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
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	-2.33
logP	1.4445
PSA	88.62
MR	38.3212
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.55604
PM7_Total_Energy_ev	-2620.83373
PM7_Electronic_Energy_ev	-11460.07331
PM7_Dipole_Debye	1.94875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	195.68
PM7_COSMO_Volue_cubic_ang	199.9
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-5.1875
PM7_Electronigativity_ev	5.1875
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	3.1551361531246336
OPENEYE_Name	(2~{S})-2-amino-4-(difluoromethylsulfanyl)butanoic acid
SMILES	C(=O)(C(CCSC(F)F)N)O
Canonical_SMILES	FC(SCC[C@@H](C(=O)O)N)F
InChI	1/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/f/h9H
InChI_3D	1S/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,9,10,6,7,8,11/E:(6,7)(9,10)/F:2,3,4,1,5,9,10,6,8,7,11/E:(6,7)/rA:20cCCCCCNOOFFSHHHHHHHHH/rB:;s2;s1s2;;s4;d1;s1;s5;s5;s3s5;s2;s2;s3;s3;s4;s5;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;3.4641,-2,0;3.8301,-3.366,0;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;2.7141,-3.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	DB03816_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03816_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03816_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03816_p0.sdf