CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183472 (98285)

Formula C₁₀H₉NOS

MW 191.25

InChIKey DNOVVJFVCQZBBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 4

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 2.19

logP 2.39198

PSA 66.16

MR 53.7495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.91642

PM7_Total_Energy_ev -2007.23823

PM7_Electronic_Energy_ev -10436.99864

PM7_Dipole_Debye 5.33497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 227.22

PM7_COSMO_Volue_cubic_ang 233.36

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -5.117

PM7_Electronigativity_ev 5.117

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 3.086243399339934

OPENEYE_Name [2-oxo-2-(p-tolyl)ethyl] thiocyanate

SMILES C(#N)SCC(=O)c1ccc(cc1)C

Canonical_SMILES N#CSCC(=O)c1ccc(cc1)C

InChI 1/C10H9NOS/c1-8-2-4-9(5-3-8)10(12)6-13-7-11/h2-5H,6H2,1H3

InChI_3D 1S/C10H9NOS/c1-8-2-4-9(5-3-8)10(12)6-13-7-11/h2-5H,6H2,1H3

AuxInfo 1/0/N:9,4,5,2,3,10,1,7,6,8,11,12,13/E:(2,3)(4,5)/rA:22nCCCCCCCCCCNOSHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s6;s7;s8;t1;d8;s1s10;s2;s3;s4;s5;s9;s9;s9;s10;s10;/rC:1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;1.7321,-4,0;-.866,-1.5,0;1.7321,-2,0;-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;0,3.5104,0;1.116,-1.067,0;.616,-1.933,0;

Duplicates ChEBI183472

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183472.sdf

Formula	C₁₀H₉NOS
MW	191.25
InChIKey	DNOVVJFVCQZBBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	4
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	2.19
logP	2.39198
PSA	66.16
MR	53.7495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.91642
PM7_Total_Energy_ev	-2007.23823
PM7_Electronic_Energy_ev	-10436.99864
PM7_Dipole_Debye	5.33497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	227.22
PM7_COSMO_Volue_cubic_ang	233.36
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-5.117
PM7_Electronigativity_ev	5.117
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	3.086243399339934
OPENEYE_Name	[2-oxo-2-(p-tolyl)ethyl] thiocyanate
SMILES	C(#N)SCC(=O)c1ccc(cc1)C
Canonical_SMILES	N#CSCC(=O)c1ccc(cc1)C
InChI	1/C10H9NOS/c1-8-2-4-9(5-3-8)10(12)6-13-7-11/h2-5H,6H2,1H3
InChI_3D	1S/C10H9NOS/c1-8-2-4-9(5-3-8)10(12)6-13-7-11/h2-5H,6H2,1H3
AuxInfo	1/0/N:9,4,5,2,3,10,1,7,6,8,11,12,13/E:(2,3)(4,5)/rA:22nCCCCCCCCCCNOSHHHHHHHHH/rB:;;d2;s3;s2d3;s4d5;s6;s7;s8;t1;d8;s1s10;s2;s3;s4;s5;s9;s9;s9;s10;s10;/rC:1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;1.7321,-4,0;-.866,-1.5,0;1.7321,-2,0;-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;0,3.5104,0;1.116,-1.067,0;.616,-1.933,0;
Duplicates	ChEBI183472
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183472.sdf