CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183223 (98084)

Formula C₆H₁₁NS

MW 129.22

InChIKey XPUDGEZWSNPCMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 8

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 1.59

logP 2.04328

PSA 49.09

MR 38.296

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.75458

PM7_Total_Energy_ev -1248.32125

PM7_Electronic_Energy_ev -5616.99138

PM7_Dipole_Debye 3.11759

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 186.26

PM7_COSMO_Volue_cubic_ang 178.52

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -4.335

PM7_Electronigativity_ev 4.335

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 2.1770418211306763

OPENEYE_Name 5-methylsulfanylpentanenitrile

SMILES C(#N)CCCCSC

Canonical_SMILES CSCCCCC#N

InChI 1/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3

InChI_3D 1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3

AuxInfo 1/0/N:2,4,3,5,1,6,7,8/rA:19nCCCCCCNSHHHHHHHHHHH/rB:;s1;s3;s4;s5;t1;s2s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;4,-2,0;1,0,0;2,0,0;3,0,0;4,0,0;-1,0,0;4,-1,0;4.5,-2,0;3.5,-2,0;4,-2.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4.5,0,0;4,.5,0;

Duplicates ChEBI183223

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183223.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183223.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183223.sdf

Formula	C₆H₁₁NS
MW	129.22
InChIKey	XPUDGEZWSNPCMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	8
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	1.59
logP	2.04328
PSA	49.09
MR	38.296
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.75458
PM7_Total_Energy_ev	-1248.32125
PM7_Electronic_Energy_ev	-5616.99138
PM7_Dipole_Debye	3.11759
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	186.26
PM7_COSMO_Volue_cubic_ang	178.52
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-4.335
PM7_Electronigativity_ev	4.335
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	2.1770418211306763
OPENEYE_Name	5-methylsulfanylpentanenitrile
SMILES	C(#N)CCCCSC
Canonical_SMILES	CSCCCCC#N
InChI	1/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3
InChI_3D	1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3
AuxInfo	1/0/N:2,4,3,5,1,6,7,8/rA:19nCCCCCCNSHHHHHHHHHHH/rB:;s1;s3;s4;s5;t1;s2s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;4,-2,0;1,0,0;2,0,0;3,0,0;4,0,0;-1,0,0;4,-1,0;4.5,-2,0;3.5,-2,0;4,-2.5,0;1,.5,0;1,-.5,0;2,.5,0;2,-.5,0;3,.5,0;3,-.5,0;4.5,0,0;4,.5,0;
Duplicates	ChEBI183223
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183223.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183223.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183223.sdf