CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46650_p7 (13658)

Formula C₅H₇Cl₂NO₂S

MW 216.08

InChIKey PJIHCWJOTSJIPQ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 2

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 -0.91

logP 0.6912

PSA 90.24

MR 48.5949

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.16838

PM7_Total_Energy_ev -2194.63685

PM7_Electronic_Energy_ev -10204.7238

PM7_Dipole_Debye 9.26488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -1.429

PM7_COSMO_Area_square_ang 208.72

PM7_COSMO_Volue_cubic_ang 219.69

PM7_Electron_Affinity_ev 1.429

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -5.514

PM7_Electronigativity_ev 5.514

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 3.7214438188494494

OPENEYE_Name (2~{R})-2-azaniumyl-3-[(~{Z})-1,2-dichlorovinyl]sulfanyl-propanoate

SMILES C(=C(SCC(C(=O)[O-])[NH3+])Cl)Cl

Canonical_SMILES OC(=O)[C@@H]([NH3+])CS/C(=C/Cl)/Cl

InChI 1/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/f/h8H

InChI_3D 1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/p+1/b4-1+/t3-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,10,11,6,7,8,9/E:(9,10)/F:m/E:m/rA:18cCCCCCN+OO-SClClHHHHHHH/rB:w1;;;s3s4;s5;d3;s3;s2s4;s1;s2;s1;s4;s4;s5;s6;s6;s6;/rC:;1,0,0;3.5,-.134,0;2.5,.866,0;3.5,.866,0;4.5,.866,0;2.634,-.634,0;4.366,-.634,0;1.5,.866,0;-.5,-.866,0;1.5,-.866,0;-.25,.433,0;2.5,.366,0;2.5,1.366,0;3.5,1.366,0;4.5,.366,0;4.5,1.366,0;5,.866,0;

Duplicates ChEBI46650_p7;ChEBI46651_p7;ChEBI46654_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46650_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46650_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46650_p7.sdf

Formula	C₅H₇Cl₂NO₂S
MW	216.08
InChIKey	PJIHCWJOTSJIPQ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	2
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	-0.91
logP	0.6912
PSA	90.24
MR	48.5949
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.16838
PM7_Total_Energy_ev	-2194.63685
PM7_Electronic_Energy_ev	-10204.7238
PM7_Dipole_Debye	9.26488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-1.429
PM7_COSMO_Area_square_ang	208.72
PM7_COSMO_Volue_cubic_ang	219.69
PM7_Electron_Affinity_ev	1.429
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-5.514
PM7_Electronigativity_ev	5.514
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	3.7214438188494494
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[(~{Z})-1,2-dichlorovinyl]sulfanyl-propanoate
SMILES	C(=C(SCC(C(=O)[O-])[NH3+])Cl)Cl
Canonical_SMILES	OC(=O)[C@@H]([NH3+])CS/C(=C/Cl)/Cl
InChI	1/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/f/h8H
InChI_3D	1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/p+1/b4-1+/t3-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,10,11,6,7,8,9/E:(9,10)/F:m/E:m/rA:18cCCCCCN+OO-SClClHHHHHHH/rB:w1;;;s3s4;s5;d3;s3;s2s4;s1;s2;s1;s4;s4;s5;s6;s6;s6;/rC:;1,0,0;3.5,-.134,0;2.5,.866,0;3.5,.866,0;4.5,.866,0;2.634,-.634,0;4.366,-.634,0;1.5,.866,0;-.5,-.866,0;1.5,-.866,0;-.25,.433,0;2.5,.366,0;2.5,1.366,0;3.5,1.366,0;4.5,.366,0;4.5,1.366,0;5,.866,0;
Duplicates	ChEBI46650_p7;ChEBI46651_p7;ChEBI46654_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46650_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46650_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46650_p7.sdf