CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38539 (12372)

Formula C₇H₁₃N₃O₃S

MW 219.26

InChIKey KZAUOCCYDRDERY-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 0.498

PSA 96.3

MR 54.6107

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.90932

PM7_Total_Energy_ev -2655.07405

PM7_Electronic_Energy_ev -14971.45201

PM7_Dipole_Debye 4.22498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 247.3

PM7_COSMO_Volue_cubic_ang 258.99

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.844421537328094

OPENEYE_Name methyl (1~{Z})-2-(dimethylamino)-~{N}-(methylcarbamoyloxy)-2-oxo-ethanimidothioate

SMILES C(=NOC(=O)NC)(C(=O)N(C)C)SC

Canonical_SMILES CNC(=O)O/N=C(/C(=O)N(C)C)SC

InChI 1/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/f/h8H

InChI_3D 1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-

AuxInfo 1/1/N:4,5,6,7,1,2,3,9,8,10,11,12,13,14/E:(2,3)/F:m/E:m/rA:27nCCCCCCCNNNOOOSHHHHHHHHHHHHH/rB:s1;;;;;;w1;s3s4;s2s5s6;d2;d3;s3s8;s1s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;/rC:;-.5,-.866,0;2.5,-.866,0;2.5,-2.5981,0;-2,0,0;-2,-1.7321,0;0,1.7321,0;1,0,0;3,-1.7321,0;-1.5,-.866,0;0,-1.7321,0;3,0,0;1.5,-.866,0;-.5,.866,0;2.067,-2.3481,0;2.933,-2.8481,0;2.25,-3.0311,0;-2.433,-.25,0;-1.567,.25,0;-2.25,.433,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;3.5,-1.7321,0;

Duplicates ChEBI38539

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38539.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38539.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38539.sdf

Formula	C₇H₁₃N₃O₃S
MW	219.26
InChIKey	KZAUOCCYDRDERY-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	0.498
PSA	96.3
MR	54.6107
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.90932
PM7_Total_Energy_ev	-2655.07405
PM7_Electronic_Energy_ev	-14971.45201
PM7_Dipole_Debye	4.22498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	247.3
PM7_COSMO_Volue_cubic_ang	258.99
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.844421537328094
OPENEYE_Name	methyl (1~{Z})-2-(dimethylamino)-~{N}-(methylcarbamoyloxy)-2-oxo-ethanimidothioate
SMILES	C(=NOC(=O)NC)(C(=O)N(C)C)SC
Canonical_SMILES	CNC(=O)O/N=C(/C(=O)N(C)C)SC
InChI	1/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/f/h8H
InChI_3D	1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5-
AuxInfo	1/1/N:4,5,6,7,1,2,3,9,8,10,11,12,13,14/E:(2,3)/F:m/E:m/rA:27nCCCCCCCNNNOOOSHHHHHHHHHHHHH/rB:s1;;;;;;w1;s3s4;s2s5s6;d2;d3;s3s8;s1s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;/rC:;-.5,-.866,0;2.5,-.866,0;2.5,-2.5981,0;-2,0,0;-2,-1.7321,0;0,1.7321,0;1,0,0;3,-1.7321,0;-1.5,-.866,0;0,-1.7321,0;3,0,0;1.5,-.866,0;-.5,.866,0;2.067,-2.3481,0;2.933,-2.8481,0;2.25,-3.0311,0;-2.433,-.25,0;-1.567,.25,0;-2.25,.433,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;3.5,-1.7321,0;
Duplicates	ChEBI38539
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38539.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38539.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38539.sdf