CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191654 (105428)

Formula C₁₀H₁₉NS

MW 185.33

InChIKey KQKRRHTVZQEXBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 12

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 3.56

logP 3.60368

PSA 49.09

MR 57.524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.45248

PM7_Total_Energy_ev -1848.21294

PM7_Electronic_Energy_ev -10460.32921

PM7_Dipole_Debye 3.11738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev 0.137

PM7_COSMO_Area_square_ang 265

PM7_COSMO_Volue_cubic_ang 267.29

PM7_Electron_Affinity_ev -0.137

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.199

PM7_Electronigativity_ev 4.199

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.0331643219557196

OPENEYE_Name 9-methylsulfanylnonanenitrile

SMILES C(#N)CCCCCCCCSC

Canonical_SMILES CSCCCCCCCCC#N

InChI 1/C10H19NS/c1-12-10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3

InChI_3D 1S/C10H19NS/c1-12-10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3

AuxInfo 1/0/N:2,6,5,7,4,8,3,9,1,10,11,12/rA:31nCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;t1;s2s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;2,-8,0;1,0,0;2,0,0;2,-1,0;2,-2,0;2,-3,0;2,-4,0;2,-5,0;2,-6,0;-1,0,0;2,-7,0;2.5,-8,0;1.5,-8,0;2,-8.5,0;1,.5,0;1,-.5,0;2,.5,0;2.5,0,0;2.5,-1,0;1.5,-1,0;2.5,-2,0;1.5,-2,0;2.5,-3,0;1.5,-3,0;2.5,-4,0;1.5,-4,0;2.5,-5,0;1.5,-5,0;2.5,-6,0;1.5,-6,0;

Duplicates ChEBI191654

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191654.sdf

Formula	C₁₀H₁₉NS
MW	185.33
InChIKey	KQKRRHTVZQEXBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	12
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	3.56
logP	3.60368
PSA	49.09
MR	57.524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.45248
PM7_Total_Energy_ev	-1848.21294
PM7_Electronic_Energy_ev	-10460.32921
PM7_Dipole_Debye	3.11738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	0.137
PM7_COSMO_Area_square_ang	265
PM7_COSMO_Volue_cubic_ang	267.29
PM7_Electron_Affinity_ev	-0.137
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.199
PM7_Electronigativity_ev	4.199
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.0331643219557196
OPENEYE_Name	9-methylsulfanylnonanenitrile
SMILES	C(#N)CCCCCCCCSC
Canonical_SMILES	CSCCCCCCCCC#N
InChI	1/C10H19NS/c1-12-10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3
InChI_3D	1S/C10H19NS/c1-12-10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3
AuxInfo	1/0/N:2,6,5,7,4,8,3,9,1,10,11,12/rA:31nCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;t1;s2s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;2,-8,0;1,0,0;2,0,0;2,-1,0;2,-2,0;2,-3,0;2,-4,0;2,-5,0;2,-6,0;-1,0,0;2,-7,0;2.5,-8,0;1.5,-8,0;2,-8.5,0;1,.5,0;1,-.5,0;2,.5,0;2.5,0,0;2.5,-1,0;1.5,-1,0;2.5,-2,0;1.5,-2,0;2.5,-3,0;1.5,-3,0;2.5,-4,0;1.5,-4,0;2.5,-5,0;1.5,-5,0;2.5,-6,0;1.5,-6,0;
Duplicates	ChEBI191654
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191654.sdf