CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189152_s0 (103404)

Formula C₂H₄ClOPS

MW 142.54

InChIKey JHHPFWIJKNJFAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.2155

PSA 48.12

MR 31.063

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.25033

PM7_Total_Energy_ev -1215.10839

PM7_Electronic_Energy_ev -3960.5467

PM7_Dipole_Debye 4.33398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -1.687

PM7_COSMO_Area_square_ang 140.04

PM7_COSMO_Volue_cubic_ang 136.88

PM7_Electron_Affinity_ev 1.687

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -5.5405

PM7_Electronigativity_ev 5.5405

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 3.983020663033606

OPENEYE_Name (2~{S})-2-chloro-1,3,2-oxathiaphospholane

SMILES C1CSP(O1)Cl

Canonical_SMILES ClP1OCCS1

InChI 1/C2H4ClOPS/c3-5-4-1-2-6-5/h1-2H2

InChI_3D 1S/C2H4ClOPS/c3-5-4-1-2-6-5/h1-2H2/t5-/m0/s1

AuxInfo 1/0/N:1,2,6,3,4,5/rA:10cCCOPSClHHHH/rB:s1;s1;s3;s2s4;s4;s1;s1;s2;s2;/rC:;-.3065,.9519,0;1.0014,0,0;1.3131,.9519,0;.5007,1.5426,0;2.2646,1.2597,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;

Duplicates ChEBI189152_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189152_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189152_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189152_s0.sdf

Formula	C₂H₄ClOPS
MW	142.54
InChIKey	JHHPFWIJKNJFAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.2155
PSA	48.12
MR	31.063
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.25033
PM7_Total_Energy_ev	-1215.10839
PM7_Electronic_Energy_ev	-3960.5467
PM7_Dipole_Debye	4.33398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-1.687
PM7_COSMO_Area_square_ang	140.04
PM7_COSMO_Volue_cubic_ang	136.88
PM7_Electron_Affinity_ev	1.687
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-5.5405
PM7_Electronigativity_ev	5.5405
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	3.983020663033606
OPENEYE_Name	(2~{S})-2-chloro-1,3,2-oxathiaphospholane
SMILES	C1CSP(O1)Cl
Canonical_SMILES	ClP1OCCS1
InChI	1/C2H4ClOPS/c3-5-4-1-2-6-5/h1-2H2
InChI_3D	1S/C2H4ClOPS/c3-5-4-1-2-6-5/h1-2H2/t5-/m0/s1
AuxInfo	1/0/N:1,2,6,3,4,5/rA:10cCCOPSClHHHH/rB:s1;s1;s3;s2s4;s4;s1;s1;s2;s2;/rC:;-.3065,.9519,0;1.0014,0,0;1.3131,.9519,0;.5007,1.5426,0;2.2646,1.2597,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;
Duplicates	ChEBI189152_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189152_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189152_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189152_s0.sdf