CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192292 (2534663)

Formula C₁₂H₁₂N₂O₄S₂

MW 312.36

InChIKey MWSNINZBFLKSAY-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.8398

PSA 133.54

MR 76.9854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.24137

PM7_Total_Energy_ev -3542.9316

PM7_Electronic_Energy_ev -21714.11498

PM7_Dipole_Debye 4.38707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 307.9

PM7_COSMO_Volue_cubic_ang 332.2

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -5.1985

PM7_Electronigativity_ev 5.1985

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 3.448309589128493

OPENEYE_Name 5-[(4-methylsulfonylphenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione

SMILES c1cc(ccc1CSc2c[nH]c(=O)c(=O)[nH]2)S(=O)(=O)C

Canonical_SMILES O=c1[nH]cc([nH]c1=O)SCc1ccc(cc1)S(=O)(=O)C

InChI 1/C12H12N2O4S2/c1-20(17,18)9-4-2-8(3-5-9)7-19-10-6-13-11(15)12(16)14-10/h2-6H,7H2,1H3,(H,13,15)(H,14,16)/f/h13-14H

InChI_3D 1S/C12H12N2O4S2/c1-20(17,18)9-4-2-8(3-5-9)7-19-10-6-13-11(15)12(16)14-10/h2-6H,7H2,1H3,(H,13,15)(H,14,16)

AuxInfo 1/1/N:11,1,2,3,4,7,12,5,6,8,9,10,13,14,15,16,17,18,19,20/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;;s5;s7s9;s8s10;d9;d10;;;s8s12;s6s11d17d18;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s13;s14;/rC:-2.5908,-.5024,0;-3.4627,.9976,0;-3.4599,-1.0075,0;-4.3317,.4925,0;-2.5966,.4976,0;-4.3348,-.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-6.0639,-1.5176,0;-1.732,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-4.6968,-1.8797,0;-5.7018,-.1506,0;-.8675,1.5026,0;-5.1993,-1.0151,0;-2.1567,-.7505,0;-3.4634,1.4976,0;-3.457,-1.5075,0;-4.7647,.7425,0;-.4327,-.2506,0;-5.8127,-1.9499,0;-6.3152,-1.0853,0;-6.4962,-1.7689,0;-1.9833,1.4324,0;-1.4808,.5678,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates CHEMBL5192292

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192292.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192292.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192292.sdf

Formula	C₁₂H₁₂N₂O₄S₂
MW	312.36
InChIKey	MWSNINZBFLKSAY-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.8398
PSA	133.54
MR	76.9854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.24137
PM7_Total_Energy_ev	-3542.9316
PM7_Electronic_Energy_ev	-21714.11498
PM7_Dipole_Debye	4.38707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	307.9
PM7_COSMO_Volue_cubic_ang	332.2
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-5.1985
PM7_Electronigativity_ev	5.1985
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	3.448309589128493
OPENEYE_Name	5-[(4-methylsulfonylphenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILES	c1cc(ccc1CSc2c[nH]c(=O)c(=O)[nH]2)S(=O)(=O)C
Canonical_SMILES	O=c1[nH]cc([nH]c1=O)SCc1ccc(cc1)S(=O)(=O)C
InChI	1/C12H12N2O4S2/c1-20(17,18)9-4-2-8(3-5-9)7-19-10-6-13-11(15)12(16)14-10/h2-6H,7H2,1H3,(H,13,15)(H,14,16)/f/h13-14H
InChI_3D	1S/C12H12N2O4S2/c1-20(17,18)9-4-2-8(3-5-9)7-19-10-6-13-11(15)12(16)14-10/h2-6H,7H2,1H3,(H,13,15)(H,14,16)
AuxInfo	1/1/N:11,1,2,3,4,7,12,5,6,8,9,10,13,14,15,16,17,18,19,20/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;;s5;s7s9;s8s10;d9;d10;;;s8s12;s6s11d17d18;s1;s2;s3;s4;s7;s11;s11;s11;s12;s12;s13;s14;/rC:-2.5908,-.5024,0;-3.4627,.9976,0;-3.4599,-1.0075,0;-4.3317,.4925,0;-2.5966,.4976,0;-4.3348,-.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-6.0639,-1.5176,0;-1.732,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;2.6001,-.5012,0;2.6023,1.5026,0;-4.6968,-1.8797,0;-5.7018,-.1506,0;-.8675,1.5026,0;-5.1993,-1.0151,0;-2.1567,-.7505,0;-3.4634,1.4976,0;-3.457,-1.5075,0;-4.7647,.7425,0;-.4327,-.2506,0;-5.8127,-1.9499,0;-6.3152,-1.0853,0;-6.4962,-1.7689,0;-1.9833,1.4324,0;-1.4808,.5678,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	CHEMBL5192292
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192292.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192292.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192292.sdf