CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194957 (108145)

Formula C₅H₄N₂S

MW 124.16

InChIKey YYRJTQRYMNMUCR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.32318

PSA 64.92

MR 31.795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.43786

PM7_Total_Energy_ev -1216.13992

PM7_Electronic_Energy_ev -4891.36689

PM7_Dipole_Debye 5.8294

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.977

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 153.38

PM7_COSMO_Volue_cubic_ang 143.81

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 9.977

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -5.6915

PM7_Electronigativity_ev 5.6915

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 3.779392398786606

OPENEYE_Name 2-methylthiazole-4-carbonitrile

SMILES C(#N)c1csc(n1)C

Canonical_SMILES Cc1nc(cs1)C#N

InChI 1/C5H4N2S/c1-4-7-5(2-6)3-8-4/h3H,1H3

InChI_3D 1S/C5H4N2S/c1-4-7-5(2-6)3-8-4/h3H,1H3

AuxInfo 1/0/N:5,1,2,4,3,6,7,8/rA:12nCCCCCNNSHHHH/rB:;s1d2;;s4;t1;s3d4;s2s4;s2;s5;s5;s5;/rC:-.5889,-.8082,0;-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-1.1777,-1.6165,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;

Duplicates ChEBI194957

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194957.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194957.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194957.sdf

Formula	C₅H₄N₂S
MW	124.16
InChIKey	YYRJTQRYMNMUCR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.32318
PSA	64.92
MR	31.795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.43786
PM7_Total_Energy_ev	-1216.13992
PM7_Electronic_Energy_ev	-4891.36689
PM7_Dipole_Debye	5.8294
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.977
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	153.38
PM7_COSMO_Volue_cubic_ang	143.81
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	9.977
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-5.6915
PM7_Electronigativity_ev	5.6915
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	3.779392398786606
OPENEYE_Name	2-methylthiazole-4-carbonitrile
SMILES	C(#N)c1csc(n1)C
Canonical_SMILES	Cc1nc(cs1)C#N
InChI	1/C5H4N2S/c1-4-7-5(2-6)3-8-4/h3H,1H3
InChI_3D	1S/C5H4N2S/c1-4-7-5(2-6)3-8-4/h3H,1H3
AuxInfo	1/0/N:5,1,2,4,3,6,7,8/rA:12nCCCCCNNSHHHH/rB:;s1d2;;s4;t1;s3d4;s2s4;s2;s5;s5;s5;/rC:-.5889,-.8082,0;-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-1.1777,-1.6165,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;
Duplicates	ChEBI194957
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194957.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194957.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194957.sdf