CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183100_s0 (97963)

Formula C₅H₇NOS

MW 129.18

InChIKey YHHMEZJFUCZIOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 0.37638

PSA 69.32

MR 32.5368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.03927

PM7_Total_Energy_ev -1365.32368

PM7_Electronic_Energy_ev -5778.73756

PM7_Dipole_Debye 4.6708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 163.21

PM7_COSMO_Volue_cubic_ang 159.53

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -5.162

PM7_Electronigativity_ev 5.162

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 3.2181454106280194

OPENEYE_Name (3~{R})-3-hydroxy-3-[(2~{R})-thiiran-2-yl]propanenitrile

SMILES C(#N)CC(C1CS1)O

Canonical_SMILES O[C@@H]([C@@H]1CS1)CC#N

InChI 1/C5H7NOS/c6-2-1-4(7)5-3-8-5/h4-5,7H,1,3H2

InChI_3D 1S/C5H7NOS/c6-2-1-4(7)5-3-8-5/h4-5,7H,1,3H2/t4-,5+/m1/s1

AuxInfo 1/0/N:4,1,2,5,3,6,7,8/rA:15cCCCCCNOSHHHHHHH/rB:;s2;s1;s3s4;t1;s5;s2s3;s2;s2;s3;s4;s4;s5;s7;/rC:3.8198,1.024,0;;1,0,0;2.8799,.6827,0;1.9399,.3413,0;4.7598,1.3654,0;2.2813,-.5986,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;2.7092,1.1527,0;3.0505,.2127,0;1.7693,.8113,0;1.9596,-.9814,0;

Duplicates ChEBI183100_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183100_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183100_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183100_s0.sdf

Formula	C₅H₇NOS
MW	129.18
InChIKey	YHHMEZJFUCZIOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	0.37638
PSA	69.32
MR	32.5368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.03927
PM7_Total_Energy_ev	-1365.32368
PM7_Electronic_Energy_ev	-5778.73756
PM7_Dipole_Debye	4.6708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	163.21
PM7_COSMO_Volue_cubic_ang	159.53
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-5.162
PM7_Electronigativity_ev	5.162
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	3.2181454106280194
OPENEYE_Name	(3~{R})-3-hydroxy-3-[(2~{R})-thiiran-2-yl]propanenitrile
SMILES	C(#N)CC(C1CS1)O
Canonical_SMILES	O[C@@H]([C@@H]1CS1)CC#N
InChI	1/C5H7NOS/c6-2-1-4(7)5-3-8-5/h4-5,7H,1,3H2
InChI_3D	1S/C5H7NOS/c6-2-1-4(7)5-3-8-5/h4-5,7H,1,3H2/t4-,5+/m1/s1
AuxInfo	1/0/N:4,1,2,5,3,6,7,8/rA:15cCCCCCNOSHHHHHHH/rB:;s2;s1;s3s4;t1;s5;s2s3;s2;s2;s3;s4;s4;s5;s7;/rC:3.8198,1.024,0;;1,0,0;2.8799,.6827,0;1.9399,.3413,0;4.7598,1.3654,0;2.2813,-.5986,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;2.7092,1.1527,0;3.0505,.2127,0;1.7693,.8113,0;1.9596,-.9814,0;
Duplicates	ChEBI183100_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183100_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183100_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183100_s0.sdf