CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16017 (5340)

Formula C₈H₇NS

MW 149.21

InChIKey ABNDFSOIUFLJAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 4

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 2.33

logP 2.40088

PSA 49.09

MR 43.555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.38678

PM7_Total_Energy_ev -1439.24497

PM7_Electronic_Energy_ev -6727.13035

PM7_Dipole_Debye 3.85004

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 187.15

PM7_COSMO_Volue_cubic_ang 187.48

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -5.13

PM7_Electronigativity_ev 5.13

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 3.108540042523033

OPENEYE_Name benzyl thiocyanate

SMILES C(#N)SCc1ccccc1

Canonical_SMILES N#CSCc1ccccc1

InChI 1/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2

InChI_3D 1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2

AuxInfo 1/0/N:2,3,4,5,6,8,1,7,9,10/E:(2,3)(4,5)/rA:17nCCCCCCCCNSHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s7;t1;s1s8;s2;s3;s4;s5;s6;s8;s8;/rC:.866,4.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.7321,5.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI16017

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16017.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16017.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16017.sdf

Formula	C₈H₇NS
MW	149.21
InChIKey	ABNDFSOIUFLJAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	4
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	2.33
logP	2.40088
PSA	49.09
MR	43.555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.38678
PM7_Total_Energy_ev	-1439.24497
PM7_Electronic_Energy_ev	-6727.13035
PM7_Dipole_Debye	3.85004
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	187.15
PM7_COSMO_Volue_cubic_ang	187.48
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-5.13
PM7_Electronigativity_ev	5.13
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	3.108540042523033
OPENEYE_Name	benzyl thiocyanate
SMILES	C(#N)SCc1ccccc1
Canonical_SMILES	N#CSCc1ccccc1
InChI	1/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
InChI_3D	1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
AuxInfo	1/0/N:2,3,4,5,6,8,1,7,9,10/E:(2,3)(4,5)/rA:17nCCCCCCCCNSHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s7;t1;s1s8;s2;s3;s4;s5;s6;s8;s8;/rC:.866,4.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.7321,5.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI16017
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16017.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16017.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16017.sdf