CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194974_p0 (108167)

Formula C₇H₁₃N₃O₂S

MW 203.26

InChIKey OBAIQRBLSRFFNG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 1.0596

PSA 63.58

MR 49.252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.39701

PM7_Total_Energy_ev -2360.83998

PM7_Electronic_Energy_ev -13674.83919

PM7_Dipole_Debye 8.32226

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev 0.428

PM7_COSMO_Area_square_ang 221.97

PM7_COSMO_Volue_cubic_ang 234.38

PM7_Electron_Affinity_ev -0.428

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 9.548

PM7_Global_Hardness_ev 4.774

PM7_Global_Softness_ev 0.20946795140343527

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -1.1935

PM7_Electrophilicity_ev 1.9781855886049435

OPENEYE_Name ~{N},~{N},1,2-tetramethylimidazole-4-sulfonamide

SMILES c1c(nc(n1C)C)S(=O)(=O)N(C)C

Canonical_SMILES Cn1cc(nc1C)S(=O)(=O)N(C)C

InChI 1/C7H13N3O2S/c1-6-8-7(5-10(6)4)13(11,12)9(2)3/h5H,1-4H3

InChI_3D 1S/C7H13N3O2S/c1-6-8-7(5-10(6)4)13(11,12)9(2)3/h5H,1-4H3

AuxInfo 1/0/N:4,6,7,5,1,3,2,8,10,9,11,12,13/E:(2,3)(11,12)/CRV:13.6/rA:26nCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;;s3;;;;s2d3;s1s3s5;s6s7;;;s2s10d11d12;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;.3065,-.9519,0;1.6196,0,0;2.5711,.3078,0;.8057,1.5907,0;-.4657,-3.4825,0;-1.8656,-2.4625,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;.5259,-2.349,0;-1.0906,-1.1713,0;-.2824,-1.7601,0;-.4756,.1543,0;2.4172,.7835,0;2.7249,-.168,0;3.0468,.4616,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-.0087,-3.2797,0;-.9227,-3.6852,0;-.2629,-3.9395,0;-1.9185,-2.9597,0;-1.8127,-1.9653,0;-2.3628,-2.4096,0;

Duplicates ChEBI194974_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194974_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194974_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194974_p0.sdf

Formula	C₇H₁₃N₃O₂S
MW	203.26
InChIKey	OBAIQRBLSRFFNG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	1.0596
PSA	63.58
MR	49.252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.39701
PM7_Total_Energy_ev	-2360.83998
PM7_Electronic_Energy_ev	-13674.83919
PM7_Dipole_Debye	8.32226
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	0.428
PM7_COSMO_Area_square_ang	221.97
PM7_COSMO_Volue_cubic_ang	234.38
PM7_Electron_Affinity_ev	-0.428
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	9.548
PM7_Global_Hardness_ev	4.774
PM7_Global_Softness_ev	0.20946795140343527
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-1.1935
PM7_Electrophilicity_ev	1.9781855886049435
OPENEYE_Name	~{N},~{N},1,2-tetramethylimidazole-4-sulfonamide
SMILES	c1c(nc(n1C)C)S(=O)(=O)N(C)C
Canonical_SMILES	Cn1cc(nc1C)S(=O)(=O)N(C)C
InChI	1/C7H13N3O2S/c1-6-8-7(5-10(6)4)13(11,12)9(2)3/h5H,1-4H3
InChI_3D	1S/C7H13N3O2S/c1-6-8-7(5-10(6)4)13(11,12)9(2)3/h5H,1-4H3
AuxInfo	1/0/N:4,6,7,5,1,3,2,8,10,9,11,12,13/E:(2,3)(11,12)/CRV:13.6/rA:26nCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;;s3;;;;s2d3;s1s3s5;s6s7;;;s2s10d11d12;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;.3065,-.9519,0;1.6196,0,0;2.5711,.3078,0;.8057,1.5907,0;-.4657,-3.4825,0;-1.8656,-2.4625,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;.5259,-2.349,0;-1.0906,-1.1713,0;-.2824,-1.7601,0;-.4756,.1543,0;2.4172,.7835,0;2.7249,-.168,0;3.0468,.4616,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-.0087,-3.2797,0;-.9227,-3.6852,0;-.2629,-3.9395,0;-1.9185,-2.9597,0;-1.8127,-1.9653,0;-2.3628,-2.4096,0;
Duplicates	ChEBI194974_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194974_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194974_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194974_p0.sdf