CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35993 (11711)

Formula C₆H₉NOS

MW 143.2

InChIKey QHTOIDKCEPKVCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 0.6196

PSA 45.61

MR 41.33

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.81453

PM7_Total_Energy_ev -1516.18602

PM7_Electronic_Energy_ev -7434.59092

PM7_Dipole_Debye 3.703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 162.11

PM7_COSMO_Volue_cubic_ang 165.68

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 2.6096003564333294

OPENEYE_Name (6~{R})-5-thia-1-azabicyclo[4.2.0]octan-8-one

SMILES C1(=O)CC2N1CCCS2

Canonical_SMILES O=C1C[C@@H]2N1CCCS2

InChI 1/C6H9NOS/c8-5-4-6-7(5)2-1-3-9-6/h6H,1-4H2

InChI_3D 1S/C6H9NOS/c8-5-4-6-7(5)2-1-3-9-6/h6H,1-4H2/t6-/m1/s1

AuxInfo 1/0/N:3,4,5,2,1,6,7,8,9/rA:18cCCCCCCNOSHHHHHHHHH/rB:s1;;s3;s3;s2;s1s4s6;d1;s5s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:-2.7429,.0003,0;-2.7429,1.0058,0;;-.8716,-.4998,0;.0001,1.0055,0;-1.7374,1.0058,0;-1.7375,.0003,0;-3.45,-.7068,0;-.8713,1.5112,0;-3.2429,1.0058,0;-2.7429,1.5058,0;.4925,.0863,0;.1701,-.4702,0;-.551,-.8835,0;-1.1934,-.8825,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;

Duplicates ChEBI35993

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35993.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35993.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35993.sdf

Formula	C₆H₉NOS
MW	143.2
InChIKey	QHTOIDKCEPKVCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	0.6196
PSA	45.61
MR	41.33
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.81453
PM7_Total_Energy_ev	-1516.18602
PM7_Electronic_Energy_ev	-7434.59092
PM7_Dipole_Debye	3.703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	162.11
PM7_COSMO_Volue_cubic_ang	165.68
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	2.6096003564333294
OPENEYE_Name	(6~{R})-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILES	C1(=O)CC2N1CCCS2
Canonical_SMILES	O=C1C[C@@H]2N1CCCS2
InChI	1/C6H9NOS/c8-5-4-6-7(5)2-1-3-9-6/h6H,1-4H2
InChI_3D	1S/C6H9NOS/c8-5-4-6-7(5)2-1-3-9-6/h6H,1-4H2/t6-/m1/s1
AuxInfo	1/0/N:3,4,5,2,1,6,7,8,9/rA:18cCCCCCCNOSHHHHHHHHH/rB:s1;;s3;s3;s2;s1s4s6;d1;s5s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:-2.7429,.0003,0;-2.7429,1.0058,0;;-.8716,-.4998,0;.0001,1.0055,0;-1.7374,1.0058,0;-1.7375,.0003,0;-3.45,-.7068,0;-.8713,1.5112,0;-3.2429,1.0058,0;-2.7429,1.5058,0;.4925,.0863,0;.1701,-.4702,0;-.551,-.8835,0;-1.1934,-.8825,0;.1718,1.4751,0;.4924,.9183,0;-1.8679,1.4885,0;
Duplicates	ChEBI35993
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35993.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35993.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35993.sdf