CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32444 (10299)

Formula C₃H₅NO₂S

MW 119.14

InChIKey FOTRKCAZUSJCQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 0.63538

PSA 66.31

MR 25.248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.69764

PM7_Total_Energy_ev -1388.80661

PM7_Electronic_Energy_ev -5151.82535

PM7_Dipole_Debye 7.35283

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.375

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 140.62

PM7_COSMO_Volue_cubic_ang 132.76

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 11.375

PM7_Energy_Gap_ev 11.564

PM7_Global_Hardness_ev 5.782

PM7_Global_Softness_ev 0.17295053614666206

PM7_Chemical_Potential_ev -5.593

PM7_Electronigativity_ev 5.593

PM7_Back_Donation_Energy_ev -1.4455

PM7_Electrophilicity_ev 2.7050889830508473

OPENEYE_Name 2-methylsulfonylacetonitrile

SMILES C(#N)CS(=O)(=O)C

Canonical_SMILES N#CCS(=O)(=O)C

InChI 1/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3

InChI_3D 1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3

AuxInfo 1/0/N:2,1,3,4,5,6,7/E:(5,6)/CRV:7.6/rA:12nCCCNOOSHHHHH/rB:;s1;t1;;;s2s3d5d6;s2;s2;s2;s3;s3;/rC:;1,-2,0;1,0,0;-1,0,0;0,-1,0;2,-1,0;1,-1,0;1.5,-2,0;.5,-2,0;1,-2.5,0;1.5,0,0;1,.5,0;

Duplicates ChEBI32444

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32444.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32444.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32444.sdf

Formula	C₃H₅NO₂S
MW	119.14
InChIKey	FOTRKCAZUSJCQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	0.63538
PSA	66.31
MR	25.248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.69764
PM7_Total_Energy_ev	-1388.80661
PM7_Electronic_Energy_ev	-5151.82535
PM7_Dipole_Debye	7.35283
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.375
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	140.62
PM7_COSMO_Volue_cubic_ang	132.76
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	11.375
PM7_Energy_Gap_ev	11.564
PM7_Global_Hardness_ev	5.782
PM7_Global_Softness_ev	0.17295053614666206
PM7_Chemical_Potential_ev	-5.593
PM7_Electronigativity_ev	5.593
PM7_Back_Donation_Energy_ev	-1.4455
PM7_Electrophilicity_ev	2.7050889830508473
OPENEYE_Name	2-methylsulfonylacetonitrile
SMILES	C(#N)CS(=O)(=O)C
Canonical_SMILES	N#CCS(=O)(=O)C
InChI	1/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3
InChI_3D	1S/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3
AuxInfo	1/0/N:2,1,3,4,5,6,7/E:(5,6)/CRV:7.6/rA:12nCCCNOOSHHHHH/rB:;s1;t1;;;s2s3d5d6;s2;s2;s2;s3;s3;/rC:;1,-2,0;1,0,0;-1,0,0;0,-1,0;2,-1,0;1,-1,0;1.5,-2,0;.5,-2,0;1,-2.5,0;1.5,0,0;1,.5,0;
Duplicates	ChEBI32444
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32444.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32444.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32444.sdf