CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111336 (12335)

Formula C₁₂H₁₄N₄O₆S₂

MW 374.39

InChIKey VKCYYRCBSOAUCN-BDCRCPFKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.3177

PSA 179.35

MR 84.5936

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.80294

PM7_Total_Energy_ev -4529.91792

PM7_Electronic_Energy_ev -30881.39172

PM7_Dipole_Debye 6.61357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -1.92

PM7_COSMO_Area_square_ang 352.34

PM7_COSMO_Volue_cubic_ang 385.04

PM7_Electron_Affinity_ev 1.92

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -5.763

PM7_Electronigativity_ev 5.763

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 4.321125292740047

OPENEYE_Name 3,4,5-trimethoxy-~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide

SMILES c1c(cc(c(c1OC)OC)OC)C(=O)Nc2nnc(s2)S(=O)(=O)N

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)Nc1nnc(s1)S(=O)(=O)N

InChI 1/C12H14N4O6S2/c1-20-7-4-6(5-8(21-2)9(7)22-3)10(17)14-11-15-16-12(23-11)24(13,18)19/h4-5H,1-3H3,(H2,13,18,19)(H,14,15,17)/f/h14H,13H2

InChI_3D 1S/C12H14N4O6S2/c1-20-7-4-6(5-8(21-2)9(7)22-3)10(17)14-11-15-16-12(23-11)24(13,18)19/h4-5H,1-3H3,(H2,13,18,19)(H,14,15,17)

AuxInfo 1/1/N:10,11,12,1,2,3,4,5,6,9,7,8,15,16,13,14,17,18,19,20,21,22,23,24/E:(1,2)(4,5)(7,8)(18,19)(20,21)/F:m/E:m/CRV:24.6/rA:38nCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;;;;d7;d8s13;;s7s9;d9;;;s4s10;s5s11;s6s12;s7s8;s8s15d18d19;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;/rC:2.8525,.9209,0;2.3187,2.5717,0;2.1123,1.5932,0;3.809,1.2302,0;3.2751,2.881,0;4.0251,2.2118,0;;-1.6198,0,0;1.1608,1.2855,0;4.337,-.4194,0;4.4321,4.17,0;5.7188,1.8493,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;.4186,1.9557,0;-2.8796,-.6426,0;-2.2624,1.2598,0;4.5492,.5578,0;3.4815,3.8595,0;4.9766,2.5195,0;-.8125,.5908,0;-2.571,.3086,0;2.7472,.4321,0;1.9471,2.9063,0;4.8257,-.5255,0;3.8484,-.3133,0;4.231,-.908,0;4.5874,3.6947,0;4.2769,4.6452,0;4.9074,4.3252,0;5.3837,1.4782,0;6.0539,2.2204,0;6.0899,1.5142,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;

Duplicates CHEMBL111336

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111336.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111336.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111336.sdf

Formula	C₁₂H₁₄N₄O₆S₂
MW	374.39
InChIKey	VKCYYRCBSOAUCN-BDCRCPFKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.3177
PSA	179.35
MR	84.5936
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.80294
PM7_Total_Energy_ev	-4529.91792
PM7_Electronic_Energy_ev	-30881.39172
PM7_Dipole_Debye	6.61357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-1.92
PM7_COSMO_Area_square_ang	352.34
PM7_COSMO_Volue_cubic_ang	385.04
PM7_Electron_Affinity_ev	1.92
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-5.763
PM7_Electronigativity_ev	5.763
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	4.321125292740047
OPENEYE_Name	3,4,5-trimethoxy-~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
SMILES	c1c(cc(c(c1OC)OC)OC)C(=O)Nc2nnc(s2)S(=O)(=O)N
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)Nc1nnc(s1)S(=O)(=O)N
InChI	1/C12H14N4O6S2/c1-20-7-4-6(5-8(21-2)9(7)22-3)10(17)14-11-15-16-12(23-11)24(13,18)19/h4-5H,1-3H3,(H2,13,18,19)(H,14,15,17)/f/h14H,13H2
InChI_3D	1S/C12H14N4O6S2/c1-20-7-4-6(5-8(21-2)9(7)22-3)10(17)14-11-15-16-12(23-11)24(13,18)19/h4-5H,1-3H3,(H2,13,18,19)(H,14,15,17)
AuxInfo	1/1/N:10,11,12,1,2,3,4,5,6,9,7,8,15,16,13,14,17,18,19,20,21,22,23,24/E:(1,2)(4,5)(7,8)(18,19)(20,21)/F:m/E:m/CRV:24.6/rA:38nCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;;;;d7;d8s13;;s7s9;d9;;;s4s10;s5s11;s6s12;s7s8;s8s15d18d19;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;/rC:2.8525,.9209,0;2.3187,2.5717,0;2.1123,1.5932,0;3.809,1.2302,0;3.2751,2.881,0;4.0251,2.2118,0;;-1.6198,0,0;1.1608,1.2855,0;4.337,-.4194,0;4.4321,4.17,0;5.7188,1.8493,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;.4186,1.9557,0;-2.8796,-.6426,0;-2.2624,1.2598,0;4.5492,.5578,0;3.4815,3.8595,0;4.9766,2.5195,0;-.8125,.5908,0;-2.571,.3086,0;2.7472,.4321,0;1.9471,2.9063,0;4.8257,-.5255,0;3.8484,-.3133,0;4.231,-.908,0;4.5874,3.6947,0;4.2769,4.6452,0;4.9074,4.3252,0;5.3837,1.4782,0;6.0539,2.2204,0;6.0899,1.5142,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.3226,-.0274,0;
Duplicates	CHEMBL111336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111336.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111336.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111336.sdf