CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31657 (9644)

Formula C₁₂H₁₅N₃O₂S₂

MW 297.39

InChIKey NMWQEPCLNXHPDX-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.7902

PSA 108.57

MR 76.2927

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.02729

PM7_Total_Energy_ev -3177.80588

PM7_Electronic_Energy_ev -22069.294

PM7_Dipole_Debye 8.94371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.058

PM7_LUMO_Energy_ev -1.729

PM7_COSMO_Area_square_ang 281.84

PM7_COSMO_Volue_cubic_ang 344.28

PM7_Electron_Affinity_ev 1.729

PM7_Ionization_Energy_ev 10.058

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -5.8935

PM7_Electronigativity_ev 5.8935

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 4.170169558170248

OPENEYE_Name ~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)C(C)(C)C

Canonical_SMILES CC(c1nnc(s1)NS(=O)(=O)c1ccccc1)(C)C

InChI 1/C12H15N3O2S2/c1-12(2,3)10-13-14-11(18-10)15-19(16,17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15)/f/h15H

InChI_3D 1S/C12H15N3O2S2/c1-12(2,3)10-13-14-11(18-10)15-19(16,17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15)

AuxInfo 1/1/N:9,10,11,1,2,3,4,5,6,7,8,12,13,14,15,16,17,18,19/E:(1,2,3)(5,6)(7,8)(16,17)/F:m/E:m/CRV:19.6/rA:34nCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7s9s10s11;d7;d8s13;s8;;;s7s8;s6s15d16d17;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s15;/rC:-5.5502,-2.3761,0;-5.7613,-1.3986,0;-4.5999,-2.6875,0;-5.0146,-.7257,0;-3.8531,-2.0146,0;-4.0567,-1.0302,0;;-1.6198,0,0;1.9728,-.413,0;1.3574,1.4899,0;2.6166,.8461,0;1.6651,.5384,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-3.9833,.3821,0;-2.6444,-1.1037,0;-.8125,.5908,0;-3.3139,-.3608,0;-5.9216,-2.7108,0;-6.2372,-1.245,0;-4.4964,-3.1767,0;-5.1202,-.237,0;-3.378,-2.1703,0;1.497,-.5669,0;2.4485,-.2592,0;2.1266,-.8888,0;1.8332,1.6438,0;.8817,1.3361,0;1.2036,1.9657,0;2.7704,.3704,0;2.4628,1.3219,0;3.0923,1,0;-2.6751,.7977,0;

Duplicates ChEBI31657

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31657.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31657.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31657.sdf

Formula	C₁₂H₁₅N₃O₂S₂
MW	297.39
InChIKey	NMWQEPCLNXHPDX-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.7902
PSA	108.57
MR	76.2927
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.02729
PM7_Total_Energy_ev	-3177.80588
PM7_Electronic_Energy_ev	-22069.294
PM7_Dipole_Debye	8.94371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.058
PM7_LUMO_Energy_ev	-1.729
PM7_COSMO_Area_square_ang	281.84
PM7_COSMO_Volue_cubic_ang	344.28
PM7_Electron_Affinity_ev	1.729
PM7_Ionization_Energy_ev	10.058
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-5.8935
PM7_Electronigativity_ev	5.8935
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	4.170169558170248
OPENEYE_Name	~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)C(C)(C)C
Canonical_SMILES	CC(c1nnc(s1)NS(=O)(=O)c1ccccc1)(C)C
InChI	1/C12H15N3O2S2/c1-12(2,3)10-13-14-11(18-10)15-19(16,17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15)/f/h15H
InChI_3D	1S/C12H15N3O2S2/c1-12(2,3)10-13-14-11(18-10)15-19(16,17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15)
AuxInfo	1/1/N:9,10,11,1,2,3,4,5,6,7,8,12,13,14,15,16,17,18,19/E:(1,2,3)(5,6)(7,8)(16,17)/F:m/E:m/CRV:19.6/rA:34nCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7s9s10s11;d7;d8s13;s8;;;s7s8;s6s15d16d17;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s15;/rC:-5.5502,-2.3761,0;-5.7613,-1.3986,0;-4.5999,-2.6875,0;-5.0146,-.7257,0;-3.8531,-2.0146,0;-4.0567,-1.0302,0;;-1.6198,0,0;1.9728,-.413,0;1.3574,1.4899,0;2.6166,.8461,0;1.6651,.5384,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-3.9833,.3821,0;-2.6444,-1.1037,0;-.8125,.5908,0;-3.3139,-.3608,0;-5.9216,-2.7108,0;-6.2372,-1.245,0;-4.4964,-3.1767,0;-5.1202,-.237,0;-3.378,-2.1703,0;1.497,-.5669,0;2.4485,-.2592,0;2.1266,-.8888,0;1.8332,1.6438,0;.8817,1.3361,0;1.2036,1.9657,0;2.7704,.3704,0;2.4628,1.3219,0;3.0923,1,0;-2.6751,.7977,0;
Duplicates	ChEBI31657
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31657.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31657.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31657.sdf