CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179180 (95221)

Formula C₉H₁₇NS

MW 171.3

InChIKey BWZCPICNIWWLFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 11

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 3.07

logP 3.21358

PSA 49.09

MR 52.717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.42804

PM7_Total_Energy_ev -1698.25096

PM7_Electronic_Energy_ev -9205.89153

PM7_Dipole_Debye 3.34754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev 0.119

PM7_COSMO_Area_square_ang 244.94

PM7_COSMO_Volue_cubic_ang 244.76

PM7_Electron_Affinity_ev -0.119

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.2175

PM7_Electronigativity_ev 4.2175

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.050882768361582

OPENEYE_Name 8-methylsulfanyloctanenitrile

SMILES C(#N)CCCCCCCSC

Canonical_SMILES CSCCCCCCCC#N

InChI 1/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3

InChI_3D 1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3

AuxInfo 1/0/N:2,5,6,4,7,3,8,1,9,10,11/rA:28nCCCCCCCCCNSHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;t1;s2s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1,8,0;1,0,0;1,1,0;1,2,0;1,3,0;1,4,0;1,5,0;1,6,0;-1,0,0;1,7,0;.5,8,0;1.5,8,0;1,8.5,0;1,-.5,0;1.5,0,0;.5,1,0;1.5,1,0;.5,2,0;1.5,2,0;.5,3,0;1.5,3,0;.5,4,0;1.5,4,0;.5,5,0;1.5,5,0;.5,6,0;1.5,6,0;

Duplicates ChEBI179180

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179180.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179180.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179180.sdf

Formula	C₉H₁₇NS
MW	171.3
InChIKey	BWZCPICNIWWLFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	11
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	3.07
logP	3.21358
PSA	49.09
MR	52.717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.42804
PM7_Total_Energy_ev	-1698.25096
PM7_Electronic_Energy_ev	-9205.89153
PM7_Dipole_Debye	3.34754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	0.119
PM7_COSMO_Area_square_ang	244.94
PM7_COSMO_Volue_cubic_ang	244.76
PM7_Electron_Affinity_ev	-0.119
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.2175
PM7_Electronigativity_ev	4.2175
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.050882768361582
OPENEYE_Name	8-methylsulfanyloctanenitrile
SMILES	C(#N)CCCCCCCSC
Canonical_SMILES	CSCCCCCCCC#N
InChI	1/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3
InChI_3D	1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3
AuxInfo	1/0/N:2,5,6,4,7,3,8,1,9,10,11/rA:28nCCCCCCCCCNSHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;t1;s2s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1,8,0;1,0,0;1,1,0;1,2,0;1,3,0;1,4,0;1,5,0;1,6,0;-1,0,0;1,7,0;.5,8,0;1.5,8,0;1,8.5,0;1,-.5,0;1.5,0,0;.5,1,0;1.5,1,0;.5,2,0;1.5,2,0;.5,3,0;1.5,3,0;.5,4,0;1.5,4,0;.5,5,0;1.5,5,0;.5,6,0;1.5,6,0;
Duplicates	ChEBI179180
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179180.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179180.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179180.sdf