CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27382 (7566)

Formula C₆H₅NS

MW 123.17

InChIKey CLSHQIDDCJTHAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

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 1.45

logP 1.81418

PSA 52.03

MR 33.841

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.51967

PM7_Total_Energy_ev -1166.41317

PM7_Electronic_Energy_ev -4827.66245

PM7_Dipole_Debye 3.72628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 155.9

PM7_COSMO_Volue_cubic_ang 150.35

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.9772321718931476

OPENEYE_Name 2-(2-thienyl)acetonitrile

SMILES C(#N)Cc1cccs1

Canonical_SMILES N#CCc1cccs1

InChI 1/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2

InChI_3D 1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2

AuxInfo 1/0/N:2,3,6,1,4,5,7,8/rA:13nCCCCCCNSHHHHH/rB:;s2;d2;d3;s1s5;t1;s4s5;s2;s3;s4;s6;s6;/rC:3.2163,1.5672,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.1678,1.8749,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.4186,.7837,0;2.1109,1.7352,0;

Duplicates ChEBI27382

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27382.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27382.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27382.sdf

Formula	C₆H₅NS
MW	123.17
InChIKey	CLSHQIDDCJTHAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
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	1.45
logP	1.81418
PSA	52.03
MR	33.841
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.51967
PM7_Total_Energy_ev	-1166.41317
PM7_Electronic_Energy_ev	-4827.66245
PM7_Dipole_Debye	3.72628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	155.9
PM7_COSMO_Volue_cubic_ang	150.35
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.9772321718931476
OPENEYE_Name	2-(2-thienyl)acetonitrile
SMILES	C(#N)Cc1cccs1
Canonical_SMILES	N#CCc1cccs1
InChI	1/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2
InChI_3D	1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2
AuxInfo	1/0/N:2,3,6,1,4,5,7,8/rA:13nCCCCCCNSHHHHH/rB:;s2;d2;d3;s1s5;t1;s4s5;s2;s3;s4;s6;s6;/rC:3.2163,1.5672,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;4.1678,1.8749,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.4186,.7837,0;2.1109,1.7352,0;
Duplicates	ChEBI27382
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27382.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27382.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27382.sdf