CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03816_p7 (4104)

Formula C₅H₉F₂NO₂S

MW 185.19

InChIKey YHBNXKYHZMAFED-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP 0.0274

PSA 90.24

MR 39.5789

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.75413

PM7_Total_Energy_ev -2619.75071

PM7_Electronic_Energy_ev -11505.10906

PM7_Dipole_Debye 10.78983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.557

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 193.08

PM7_COSMO_Volue_cubic_ang 197.22

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.557

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -5.3345

PM7_Electronigativity_ev 5.3345

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 3.369673208999408

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

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

Canonical_SMILES FC(SCC[C@@H](C(=O)O)[NH3+])F

InChI 1/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/f/h8H

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

AuxInfo 1/1/N:2,3,4,1,5,9,10,6,7,8,11/E:(6,7)(9,10)/F:m/E:m/rA:20cCCCCCN+OO-FFSHHHHHHHHH/rB:;s2;s1s2;;s4;d1;s1;s5;s5;s3s5;s2;s2;s3;s3;s4;s5;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;3.4641,-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;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB03816_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03816_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03816_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03816_p7.sdf

Formula	C₅H₉F₂NO₂S
MW	185.19
InChIKey	YHBNXKYHZMAFED-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	0.0274
PSA	90.24
MR	39.5789
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.75413
PM7_Total_Energy_ev	-2619.75071
PM7_Electronic_Energy_ev	-11505.10906
PM7_Dipole_Debye	10.78983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.557
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	193.08
PM7_COSMO_Volue_cubic_ang	197.22
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.557
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-5.3345
PM7_Electronigativity_ev	5.3345
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	3.369673208999408
OPENEYE_Name	(2~{S})-2-azaniumyl-4-(difluoromethylsulfanyl)butanoate
SMILES	C(=O)(C(CCSC(F)F)[NH3+])[O-]
Canonical_SMILES	FC(SCC[C@@H](C(=O)O)[NH3+])F
InChI	1/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/f/h8H
InChI_3D	1S/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/p+1/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,9,10,6,7,8,11/E:(6,7)(9,10)/F:m/E:m/rA:20cCCCCCN+OO-FFSHHHHHHHHH/rB:;s2;s1s2;;s4;d1;s1;s5;s5;s3s5;s2;s2;s3;s3;s4;s5;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;3.4641,-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;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB03816_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03816_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03816_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03816_p7.sdf