CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38723 (12458)

Formula C₃H₄N₂O₂S

MW 132.14

InChIKey LRENRSMVTOWJKZ-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP -0.16

PSA 83.22

MR 29.2267

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.01474

PM7_Total_Energy_ev -1561.10685

PM7_Electronic_Energy_ev -6104.88764

PM7_Dipole_Debye 3.45999

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -1.486

PM7_COSMO_Area_square_ang 144.71

PM7_COSMO_Volue_cubic_ang 134.33

PM7_Electron_Affinity_ev 1.486

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -5.5105

PM7_Electronigativity_ev 5.5105

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 3.772594142129457

OPENEYE_Name 5-methoxy-3~{H}-1,3,4-thiadiazol-2-one

SMILES c1(n[nH]c(=O)s1)OC

Canonical_SMILES COc1n[nH]c(=O)s1

InChI 1/C3H4N2O2S/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)/f/h4H

InChI_3D 1S/C3H4N2O2S/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)

AuxInfo 1/1/N:3,2,1,5,4,6,7,8/F:m/rA:12nCCCNNOOSHHHH/rB:;;d1;s2s4;d2;s1s3;s1s2;s3;s3;s3;s5;/rC:;1.6198,0,0;-1.6941,-.3608,0;.3065,-.9518,0;1.308,-.9518,0;2.5713,.3077,0;-.9512,.3086,0;.8073,.5908,0;-1.3593,-.7322,0;-2.0288,.0106,0;-2.0655,-.6955,0;1.6014,-1.3567,0;

Duplicates ChEBI38723

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38723.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38723.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38723.sdf

Formula	C₃H₄N₂O₂S
MW	132.14
InChIKey	LRENRSMVTOWJKZ-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	-0.16
PSA	83.22
MR	29.2267
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.01474
PM7_Total_Energy_ev	-1561.10685
PM7_Electronic_Energy_ev	-6104.88764
PM7_Dipole_Debye	3.45999
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-1.486
PM7_COSMO_Area_square_ang	144.71
PM7_COSMO_Volue_cubic_ang	134.33
PM7_Electron_Affinity_ev	1.486
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-5.5105
PM7_Electronigativity_ev	5.5105
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	3.772594142129457
OPENEYE_Name	5-methoxy-3~{H}-1,3,4-thiadiazol-2-one
SMILES	c1(n[nH]c(=O)s1)OC
Canonical_SMILES	COc1n[nH]c(=O)s1
InChI	1/C3H4N2O2S/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)/f/h4H
InChI_3D	1S/C3H4N2O2S/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)
AuxInfo	1/1/N:3,2,1,5,4,6,7,8/F:m/rA:12nCCCNNOOSHHHH/rB:;;d1;s2s4;d2;s1s3;s1s2;s3;s3;s3;s5;/rC:;1.6198,0,0;-1.6941,-.3608,0;.3065,-.9518,0;1.308,-.9518,0;2.5713,.3077,0;-.9512,.3086,0;.8073,.5908,0;-1.3593,-.7322,0;-2.0288,.0106,0;-2.0655,-.6955,0;1.6014,-1.3567,0;
Duplicates	ChEBI38723
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38723.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38723.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38723.sdf