CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38548 (12382)

Formula C₈H₁₄N₄O₄S₃

MW 326.4

InChIKey BAKXBZPQTXCKRR-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 3.1766

PSA 177.28

MR 79.6644

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.70776

PM7_Total_Energy_ev -3625.46226

PM7_Electronic_Energy_ev -22162.72229

PM7_Dipole_Debye 4.2911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.065

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 339.97

PM7_COSMO_Volue_cubic_ang 353.06

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.065

PM7_Energy_Gap_ev 7.147

PM7_Global_Hardness_ev 3.5735

PM7_Global_Softness_ev 0.2798376941374003

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -0.893375

PM7_Electrophilicity_ev 2.8226629704771233

OPENEYE_Name methyl (1~{E})-~{N}-[[[(~{E})-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyloxy]ethanimidothioate

SMILES C(=NOC(=O)NSNC(=O)ON=C(C)SC)(C)SC

Canonical_SMILES CS/C(=N/OC(=O)NSNC(=O)O/N=C(/SC)C)/C

InChI 1/C8H14N4O4S3/c1-5(17-3)9-15-7(13)11-19-12-8(14)16-10-6(2)18-4/h1-4H3,(H,11,13)(H,12,14)/f/h11-12H

InChI_3D 1S/C8H14N4O4S3/c1-5(17-3)9-15-7(13)11-19-12-8(14)16-10-6(2)18-4/h1-4H3,(H,11,13)(H,12,14)/b9-5+,10-6+

AuxInfo 1/1/N:5,6,7,8,1,2,3,4,9,10,11,12,13,14,15,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/gE:(1,2)/F:m/E:m/rA:33nCCCCCCCCNNNNOOOOSSSHHHHHHHHHHHHHH/rB:;;;s1;s2;;;w1;w2;s3;s4;d3;d4;s3s9;s4s10;s1s7;s2s8;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;/rC:;7.5,-4.3301,0;2.5,-.866,0;5.5,-2.5981,0;-.5,-.866,0;8.5,-4.3301,0;0,1.7321,0;6,-5.1962,0;1,0,0;7,-3.4641,0;3,-1.7321,0;4.5,-2.5981,0;3,0,0;6,-1.7321,0;1.5,-.866,0;6,-3.4641,0;-.5,.866,0;7,-5.1962,0;4,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;8.5,-3.8301,0;8.5,-4.8301,0;9,-4.3301,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;6,-5.6962,0;6,-4.6962,0;5.5,-5.1962,0;2.75,-2.1651,0;4.25,-3.0311,0;

Duplicates ChEBI38548

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38548.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38548.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38548.sdf

Formula	C₈H₁₄N₄O₄S₃
MW	326.4
InChIKey	BAKXBZPQTXCKRR-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	3.1766
PSA	177.28
MR	79.6644
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.70776
PM7_Total_Energy_ev	-3625.46226
PM7_Electronic_Energy_ev	-22162.72229
PM7_Dipole_Debye	4.2911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.065
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	339.97
PM7_COSMO_Volue_cubic_ang	353.06
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.065
PM7_Energy_Gap_ev	7.147
PM7_Global_Hardness_ev	3.5735
PM7_Global_Softness_ev	0.2798376941374003
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-0.893375
PM7_Electrophilicity_ev	2.8226629704771233
OPENEYE_Name	methyl (1~{E})-~{N}-[[[(~{E})-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyloxy]ethanimidothioate
SMILES	C(=NOC(=O)NSNC(=O)ON=C(C)SC)(C)SC
Canonical_SMILES	CS/C(=N/OC(=O)NSNC(=O)O/N=C(/SC)C)/C
InChI	1/C8H14N4O4S3/c1-5(17-3)9-15-7(13)11-19-12-8(14)16-10-6(2)18-4/h1-4H3,(H,11,13)(H,12,14)/f/h11-12H
InChI_3D	1S/C8H14N4O4S3/c1-5(17-3)9-15-7(13)11-19-12-8(14)16-10-6(2)18-4/h1-4H3,(H,11,13)(H,12,14)/b9-5+,10-6+
AuxInfo	1/1/N:5,6,7,8,1,2,3,4,9,10,11,12,13,14,15,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/gE:(1,2)/F:m/E:m/rA:33nCCCCCCCCNNNNOOOOSSSHHHHHHHHHHHHHH/rB:;;;s1;s2;;;w1;w2;s3;s4;d3;d4;s3s9;s4s10;s1s7;s2s8;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;/rC:;7.5,-4.3301,0;2.5,-.866,0;5.5,-2.5981,0;-.5,-.866,0;8.5,-4.3301,0;0,1.7321,0;6,-5.1962,0;1,0,0;7,-3.4641,0;3,-1.7321,0;4.5,-2.5981,0;3,0,0;6,-1.7321,0;1.5,-.866,0;6,-3.4641,0;-.5,.866,0;7,-5.1962,0;4,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;8.5,-3.8301,0;8.5,-4.8301,0;9,-4.3301,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;6,-5.6962,0;6,-4.6962,0;5.5,-5.1962,0;2.75,-2.1651,0;4.25,-3.0311,0;
Duplicates	ChEBI38548
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38548.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38548.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38548.sdf