CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183064_s0 (97941)

Formula C₄H₅NS

MW 99.15

InChIKey BKIZJNMVTRYGSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 1.01548

PSA 49.09

MR 26.568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.60529

PM7_Total_Energy_ev -920.06168

PM7_Electronic_Energy_ev -3391.17936

PM7_Dipole_Debye 2.5499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 134.82

PM7_COSMO_Volue_cubic_ang 125

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 3.1318398456343464

OPENEYE_Name 2-[(2~{R})-thiiran-2-yl]acetonitrile

SMILES C(#N)CC1CS1

Canonical_SMILES C(C#N)[C@@H]1CS1

InChI 1/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2

InChI_3D 1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2/t4-/m1/s1

AuxInfo 1/0/N:4,1,2,3,5,6/rA:11cCCCCNSHHHHH/rB:;s2;s1s3;t1;s2s3;s2;s2;s3;s4;s4;/rC:2.8799,.6827,0;;1,0,0;1.9399,.3413,0;3.8198,1.024,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;2.1106,-.1286,0;1.7693,.8113,0;

Duplicates ChEBI183064_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183064_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183064_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183064_s0.sdf

Formula	C₄H₅NS
MW	99.15
InChIKey	BKIZJNMVTRYGSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	1.01548
PSA	49.09
MR	26.568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.60529
PM7_Total_Energy_ev	-920.06168
PM7_Electronic_Energy_ev	-3391.17936
PM7_Dipole_Debye	2.5499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	134.82
PM7_COSMO_Volue_cubic_ang	125
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	3.1318398456343464
OPENEYE_Name	2-[(2~{R})-thiiran-2-yl]acetonitrile
SMILES	C(#N)CC1CS1
Canonical_SMILES	C(C#N)[C@@H]1CS1
InChI	1/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2
InChI_3D	1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2/t4-/m1/s1
AuxInfo	1/0/N:4,1,2,3,5,6/rA:11cCCCCNSHHHHH/rB:;s2;s1s3;t1;s2s3;s2;s2;s3;s4;s4;/rC:2.8799,.6827,0;;1,0,0;1.9399,.3413,0;3.8198,1.024,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;2.1106,-.1286,0;1.7693,.8113,0;
Duplicates	ChEBI183064_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183064_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183064_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183064_s0.sdf