CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187892 (2529834)

Formula C₁₈H₂₀N₄O₄S₂

MW 420.5

InChIKey WHZVFNVODGNJPE-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.3573

PSA 156.01

MR 107.204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.80712

PM7_Total_Energy_ev -4758.40317

PM7_Electronic_Energy_ev -36581.01407

PM7_Dipole_Debye 6.88786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 414.5

PM7_COSMO_Volue_cubic_ang 466.64

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 3.1645386413979817

OPENEYE_Name 2-[4-(3,5-dimethylisoxazol-4-yl)phenyl]-~{N}-methyl-~{N}-(4-methyl-5-sulfamoyl-thiazol-2-yl)acetamide

SMILES c1cc(ccc1c2c(noc2C)C)CC(=O)N(c3nc(c(s3)S(=O)(=O)N)C)C

Canonical_SMILES CN(c1nc(c(s1)S(=O)(=O)N)C)C(=O)Cc1ccc(cc1)c1c(C)noc1C

InChI 1/C18H20N4O4S2/c1-10-16(12(3)26-21-10)14-7-5-13(6-8-14)9-15(23)22(4)18-20-11(2)17(27-18)28(19,24)25/h5-8H,9H2,1-4H3,(H2,19,24,25)/f/h19H2

InChI_3D 1S/C18H20N4O4S2/c1-10-16(12(3)26-21-10)14-7-5-13(6-8-14)9-15(23)22(4)18-20-11(2)17(27-18)28(19,24)25/h5-8H,9H2,1-4H3,(H2,19,24,25)

AuxInfo 1/1/N:14,15,16,17,3,4,1,2,18,8,9,10,7,5,13,6,11,12,21,19,20,22,23,24,25,26,27,28/E:(5,6)(7,8)(24,25)/F:m/E:m/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s5;s3d4;s6;;d6;d9;;;s8;s9;s10;;s7s13;s9d12;d8;;s12s13s17;d13;;;s10s20;s11s12;s11s21d24d25;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s21;/rC:-1.5829,-.6995,0;-.1806,-1.7212,0;-2.1749,-1.512,0;-.7726,-2.5336,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;1.0015,0,0;-5.4342,-1.8233,0;-.3065,.9518,0;-4.5196,-1.419,0;-4.3503,-3.0297,0;-2.9504,-4.0496,0;1.5883,-.8097,0;-6.2996,-1.3222,0;-1.2577,1.2604,0;-4.5336,-4.752,0;-2.3615,-3.2414,0;-5.3295,-2.8192,0;1.3133,.9518,0;-4.1046,.5375,0;-3.9447,-3.9438,0;-2.5448,-4.9637,0;-5.2903,-.2332,0;-3.3338,-.6483,0;.5008,1.5426,0;-3.8477,-2.16,0;-4.3121,-.4408,0;-1.7851,-.2422,0;.3166,-1.7734,0;-2.6719,-1.4576,0;-.5684,-2.9901,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-6.5502,-1.7549,0;-6.049,-.8895,0;-6.7323,-1.0716,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-4.9377,-4.4576,0;-4.1295,-5.0465,0;-4.828,-5.1562,0;-2.7656,-2.947,0;-1.9574,-3.5358,0;-3.6291,.6922,0;-4.4763,.8719,0;

Duplicates CHEMBL5187892

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187892.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187892.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187892.sdf

Formula	C₁₈H₂₀N₄O₄S₂
MW	420.5
InChIKey	WHZVFNVODGNJPE-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.3573
PSA	156.01
MR	107.204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.80712
PM7_Total_Energy_ev	-4758.40317
PM7_Electronic_Energy_ev	-36581.01407
PM7_Dipole_Debye	6.88786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	414.5
PM7_COSMO_Volue_cubic_ang	466.64
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	3.1645386413979817
OPENEYE_Name	2-[4-(3,5-dimethylisoxazol-4-yl)phenyl]-~{N}-methyl-~{N}-(4-methyl-5-sulfamoyl-thiazol-2-yl)acetamide
SMILES	c1cc(ccc1c2c(noc2C)C)CC(=O)N(c3nc(c(s3)S(=O)(=O)N)C)C
Canonical_SMILES	CN(c1nc(c(s1)S(=O)(=O)N)C)C(=O)Cc1ccc(cc1)c1c(C)noc1C
InChI	1/C18H20N4O4S2/c1-10-16(12(3)26-21-10)14-7-5-13(6-8-14)9-15(23)22(4)18-20-11(2)17(27-18)28(19,24)25/h5-8H,9H2,1-4H3,(H2,19,24,25)/f/h19H2
InChI_3D	1S/C18H20N4O4S2/c1-10-16(12(3)26-21-10)14-7-5-13(6-8-14)9-15(23)22(4)18-20-11(2)17(27-18)28(19,24)25/h5-8H,9H2,1-4H3,(H2,19,24,25)
AuxInfo	1/1/N:14,15,16,17,3,4,1,2,18,8,9,10,7,5,13,6,11,12,21,19,20,22,23,24,25,26,27,28/E:(5,6)(7,8)(24,25)/F:m/E:m/CRV:28.6/rA:48nCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s5;s3d4;s6;;d6;d9;;;s8;s9;s10;;s7s13;s9d12;d8;;s12s13s17;d13;;;s10s20;s11s12;s11s21d24d25;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s21;/rC:-1.5829,-.6995,0;-.1806,-1.7212,0;-2.1749,-1.512,0;-.7726,-2.5336,0;-.5888,-.8082,0;;-1.7727,-2.4331,0;1.0015,0,0;-5.4342,-1.8233,0;-.3065,.9518,0;-4.5196,-1.419,0;-4.3503,-3.0297,0;-2.9504,-4.0496,0;1.5883,-.8097,0;-6.2996,-1.3222,0;-1.2577,1.2604,0;-4.5336,-4.752,0;-2.3615,-3.2414,0;-5.3295,-2.8192,0;1.3133,.9518,0;-4.1046,.5375,0;-3.9447,-3.9438,0;-2.5448,-4.9637,0;-5.2903,-.2332,0;-3.3338,-.6483,0;.5008,1.5426,0;-3.8477,-2.16,0;-4.3121,-.4408,0;-1.7851,-.2422,0;.3166,-1.7734,0;-2.6719,-1.4576,0;-.5684,-2.9901,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-6.5502,-1.7549,0;-6.049,-.8895,0;-6.7323,-1.0716,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-4.9377,-4.4576,0;-4.1295,-5.0465,0;-4.828,-5.1562,0;-2.7656,-2.947,0;-1.9574,-3.5358,0;-3.6291,.6922,0;-4.4763,.8719,0;
Duplicates	CHEMBL5187892
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187892.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187892.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187892.sdf