CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183095_s0 (97961)

Formula C₆H₁₁NOS

MW 145.22

InChIKey FGYQUFZANKOISC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 6

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 -0.4

logP 1.92448

PSA 60.07

MR 38.9825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.10844

PM7_Total_Energy_ev -1543.07581

PM7_Electronic_Energy_ev -7019.41172

PM7_Dipole_Debye 4.51571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev 1.009

PM7_COSMO_Area_square_ang 194.08

PM7_COSMO_Volue_cubic_ang 189.47

PM7_Electron_Affinity_ev -1.009

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 9.841

PM7_Global_Hardness_ev 4.9205

PM7_Global_Softness_ev 0.203231378924906

PM7_Chemical_Potential_ev -3.9115

PM7_Electronigativity_ev 3.9115

PM7_Back_Donation_Energy_ev -1.230125

PM7_Electrophilicity_ev 1.5547030027436237

OPENEYE_Name 5-[(~{R})-methylsulfinyl]pentanenitrile

SMILES C(#N)CCCCS(=O)C

Canonical_SMILES N#CCCCC[S@](=O)C

InChI 1/C6H11NOS/c1-9(8)6-4-2-3-5-7/h2-4,6H2,1H3

InChI_3D 1S/C6H11NOS/c1-9(8)6-4-2-3-5-7/h2-4,6H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:2,4,3,5,1,6,7,8,9/rA:20cCCCCCCNOSHHHHHHHHHHH/rB:;s1;s3;s4;s5;t1;;s2s6d8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;5.5,.866,0;1,0,0;2,0,0;3,0,0;4,0,0;-1,0,0;5.5,-.866,0;5,0,0;5.933,.616,0;5.067,1.116,0;5.75,1.299,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;3,-.5,0;3,.5,0;4,-.5,0;4,.5,0;

Duplicates ChEBI183095_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183095_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183095_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183095_s0.sdf

Formula	C₆H₁₁NOS
MW	145.22
InChIKey	FGYQUFZANKOISC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	6
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	-0.4
logP	1.92448
PSA	60.07
MR	38.9825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.10844
PM7_Total_Energy_ev	-1543.07581
PM7_Electronic_Energy_ev	-7019.41172
PM7_Dipole_Debye	4.51571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	1.009
PM7_COSMO_Area_square_ang	194.08
PM7_COSMO_Volue_cubic_ang	189.47
PM7_Electron_Affinity_ev	-1.009
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	9.841
PM7_Global_Hardness_ev	4.9205
PM7_Global_Softness_ev	0.203231378924906
PM7_Chemical_Potential_ev	-3.9115
PM7_Electronigativity_ev	3.9115
PM7_Back_Donation_Energy_ev	-1.230125
PM7_Electrophilicity_ev	1.5547030027436237
OPENEYE_Name	5-[(~{R})-methylsulfinyl]pentanenitrile
SMILES	C(#N)CCCCS(=O)C
Canonical_SMILES	N#CCCCC[S@](=O)C
InChI	1/C6H11NOS/c1-9(8)6-4-2-3-5-7/h2-4,6H2,1H3
InChI_3D	1S/C6H11NOS/c1-9(8)6-4-2-3-5-7/h2-4,6H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:2,4,3,5,1,6,7,8,9/rA:20cCCCCCCNOSHHHHHHHHHHH/rB:;s1;s3;s4;s5;t1;;s2s6d8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;5.5,.866,0;1,0,0;2,0,0;3,0,0;4,0,0;-1,0,0;5.5,-.866,0;5,0,0;5.933,.616,0;5.067,1.116,0;5.75,1.299,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;3,-.5,0;3,.5,0;4,-.5,0;4,.5,0;
Duplicates	ChEBI183095_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183095_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183095_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183095_s0.sdf