CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195324 (2538025)

Formula C₂₁H₂₀N₂O₆S

MW 428.46

InChIKey YKYSVVNPIGXQGL-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 4.0659

PSA 124.38

MR 113.614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.35541

PM7_Total_Energy_ev -5169.03554

PM7_Electronic_Energy_ev -41242.27628

PM7_Dipole_Debye 8.15532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 419.92

PM7_COSMO_Volue_cubic_ang 478.81

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -5.1205

PM7_Electronigativity_ev 5.1205

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 3.3705515169044866

OPENEYE_Name methyl (4~{Z})-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-[(4-sulfamoylphenyl)methylene]pyrrole-3-carboxylate

SMILES c1cc(cc(c1)OC)N2C(=C(C(=Cc3ccc(cc3)S(=O)(=O)N)C2=O)C(=O)OC)C

Canonical_SMILES COC(=O)C1=C(C)N(C(=O)/C/1=Cc1ccc(cc1)S(=O)(=O)N)c1cccc(c1)OC

InChI 1/C21H20N2O6S/c1-13-19(21(25)29-3)18(11-14-7-9-17(10-8-14)30(22,26)27)20(24)23(13)15-5-4-6-16(12-15)28-2/h4-12H,1-3H3,(H2,22,26,27)/f/h22H2

InChI_3D 1S/C21H20N2O6S/c1-13-19(21(25)29-3)18(11-14-7-9-17(10-8-14)30(22,26)27)20(24)23(13)15-5-4-6-16(12-15)28-2/h4-12H,1-3H3,(H2,22,26,27)/b18-11-

AuxInfo 1/1/N:19,20,21,1,4,5,2,3,6,7,17,8,14,9,10,11,12,15,13,16,18,23,22,24,25,26,27,28,29,30/E:(7,8)(9,10)(26,27)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;;d13;s13;s15;s9w15;s13;s14;;;s10s14s16;;d16;d18;;;s11s20;s18s21;s12s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;/rC:1.3667,4.0452,0;3.9134,-1.4404,0;3.7341,.2854,0;1.3638,3.0452,0;.4961,4.5478,0;4.9132,-1.3365,0;4.734,.3892,0;-.3713,3.0451,0;3.3289,-.6289,0;.4993,2.5426,0;-.3773,4.0503,0;5.3286,-.4212,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;-.5888,-.8082,0;-1.2577,1.2604,0;-1.2434,5.5502,0;-2.1721,-1.5107,0;.5008,1.5426,0;7.3179,-.2145,0;2.2648,1.2595,0;-.1833,-1.7223,0;6.4266,-1.3125,0;6.2199,.6768,0;-1.2434,4.5502,0;-1.5832,-.7024,0;6.3232,-.3178,0;1.8,4.2946,0;3.7088,-1.8966,0;3.4402,.6898,0;1.7969,2.7952,0;.4975,5.0478,0;5.2054,-1.7422,0;4.9365,.8464,0;-.8036,2.7938,0;1.3844,-1.2663,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.7434,5.5502,0;-1.7434,5.5502,0;-1.2435,6.0502,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;7.6113,-.6194,0;7.5218,.242,0;

Duplicates CHEMBL5195324

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195324.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195324.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195324.sdf

Formula	C₂₁H₂₀N₂O₆S
MW	428.46
InChIKey	YKYSVVNPIGXQGL-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	4.0659
PSA	124.38
MR	113.614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.35541
PM7_Total_Energy_ev	-5169.03554
PM7_Electronic_Energy_ev	-41242.27628
PM7_Dipole_Debye	8.15532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	419.92
PM7_COSMO_Volue_cubic_ang	478.81
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-5.1205
PM7_Electronigativity_ev	5.1205
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	3.3705515169044866
OPENEYE_Name	methyl (4~{Z})-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-[(4-sulfamoylphenyl)methylene]pyrrole-3-carboxylate
SMILES	c1cc(cc(c1)OC)N2C(=C(C(=Cc3ccc(cc3)S(=O)(=O)N)C2=O)C(=O)OC)C
Canonical_SMILES	COC(=O)C1=C(C)N(C(=O)/C/1=Cc1ccc(cc1)S(=O)(=O)N)c1cccc(c1)OC
InChI	1/C21H20N2O6S/c1-13-19(21(25)29-3)18(11-14-7-9-17(10-8-14)30(22,26)27)20(24)23(13)15-5-4-6-16(12-15)28-2/h4-12H,1-3H3,(H2,22,26,27)/f/h22H2
InChI_3D	1S/C21H20N2O6S/c1-13-19(21(25)29-3)18(11-14-7-9-17(10-8-14)30(22,26)27)20(24)23(13)15-5-4-6-16(12-15)28-2/h4-12H,1-3H3,(H2,22,26,27)/b18-11-
AuxInfo	1/1/N:19,20,21,1,4,5,2,3,6,7,17,8,14,9,10,11,12,15,13,16,18,23,22,24,25,26,27,28,29,30/E:(7,8)(9,10)(26,27)/F:m/E:m/CRV:30.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;d5s8;s6d7;;d13;s13;s15;s9w15;s13;s14;;;s10s14s16;;d16;d18;;;s11s20;s18s21;s12s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;/rC:1.3667,4.0452,0;3.9134,-1.4404,0;3.7341,.2854,0;1.3638,3.0452,0;.4961,4.5478,0;4.9132,-1.3365,0;4.734,.3892,0;-.3713,3.0451,0;3.3289,-.6289,0;.4993,2.5426,0;-.3773,4.0503,0;5.3286,-.4212,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;-.5888,-.8082,0;-1.2577,1.2604,0;-1.2434,5.5502,0;-2.1721,-1.5107,0;.5008,1.5426,0;7.3179,-.2145,0;2.2648,1.2595,0;-.1833,-1.7223,0;6.4266,-1.3125,0;6.2199,.6768,0;-1.2434,4.5502,0;-1.5832,-.7024,0;6.3232,-.3178,0;1.8,4.2946,0;3.7088,-1.8966,0;3.4402,.6898,0;1.7969,2.7952,0;.4975,5.0478,0;5.2054,-1.7422,0;4.9365,.8464,0;-.8036,2.7938,0;1.3844,-1.2663,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.7434,5.5502,0;-1.7434,5.5502,0;-1.2435,6.0502,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-2.4665,-1.9148,0;7.6113,-.6194,0;7.5218,.242,0;
Duplicates	CHEMBL5195324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195324.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195324.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195324.sdf