CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46650_p0 (13657)

Formula C₅H₇Cl₂NO₂S

MW 216.08

InChIKey PJIHCWJOTSJIPQ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP 2.1083

PSA 88.62

MR 47.3372

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.402

PM7_Total_Energy_ev -2195.7369

PM7_Electronic_Energy_ev -10108.12271

PM7_Dipole_Debye 1.22251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 211.52

PM7_COSMO_Volue_cubic_ang 221.42

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -5.255

PM7_Electronigativity_ev 5.255

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 3.366044002925402

OPENEYE_Name (2~{R})-2-amino-3-[(~{Z})-1,2-dichlorovinyl]sulfanyl-propanoic acid

SMILES C(=C(SCC(C(=O)O)N)Cl)Cl

Canonical_SMILES N[C@H](C(=O)O)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/h9H

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

AuxInfo 1/1/N:1,4,5,2,3,10,11,6,7,8,9/E:(9,10)/F:1,4,5,2,3,10,11,6,8,7,9/rA:18cCCCCCNOOSClClHHHHHHH/rB:w1;;;s3s4;s5;d3;s3;s2s4;s1;s2;s1;s4;s4;s5;s6;s6;s8;/rC:;1,0,0;4.5,.866,0;2.5,.866,0;3.5,.866,0;3.5,-.134,0;5,0,0;5,1.7321,0;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;3.933,-.384,0;3.067,-.384,0;5.5,1.7321,0;

Duplicates ChEBI46650_p0;ChEBI46651_p0;ChEBI46654_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46650_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46650_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46650_p0.sdf

Formula	C₅H₇Cl₂NO₂S
MW	216.08
InChIKey	PJIHCWJOTSJIPQ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	2.1083
PSA	88.62
MR	47.3372
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.402
PM7_Total_Energy_ev	-2195.7369
PM7_Electronic_Energy_ev	-10108.12271
PM7_Dipole_Debye	1.22251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	211.52
PM7_COSMO_Volue_cubic_ang	221.42
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-5.255
PM7_Electronigativity_ev	5.255
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	3.366044002925402
OPENEYE_Name	(2~{R})-2-amino-3-[(~{Z})-1,2-dichlorovinyl]sulfanyl-propanoic acid
SMILES	C(=C(SCC(C(=O)O)N)Cl)Cl
Canonical_SMILES	N[C@H](C(=O)O)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/h9H
InChI_3D	1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1+/t3-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,10,11,6,7,8,9/E:(9,10)/F:1,4,5,2,3,10,11,6,8,7,9/rA:18cCCCCCNOOSClClHHHHHHH/rB:w1;;;s3s4;s5;d3;s3;s2s4;s1;s2;s1;s4;s4;s5;s6;s6;s8;/rC:;1,0,0;4.5,.866,0;2.5,.866,0;3.5,.866,0;3.5,-.134,0;5,0,0;5,1.7321,0;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;3.933,-.384,0;3.067,-.384,0;5.5,1.7321,0;
Duplicates	ChEBI46650_p0;ChEBI46651_p0;ChEBI46654_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46650_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46650_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46650_p0.sdf