CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192326_t0 (2534701)

Formula C₂₂H₂₀N₂O₆S

MW 440.47

InChIKey MMBWNRPIMMTKAO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 3.9764

PSA 135.22

MR 115.53

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.13569

PM7_Total_Energy_ev -5289.02135

PM7_Electronic_Energy_ev -41538.42913

PM7_Dipole_Debye 1.81259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -1.694

PM7_COSMO_Area_square_ang 442.21

PM7_COSMO_Volue_cubic_ang 500.01

PM7_Electron_Affinity_ev 1.694

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -5.3375

PM7_Electronigativity_ev 5.3375

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 3.9095521133525457

OPENEYE_Name (~{E})-3-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenyl]prop-2-enehydroxamic acid

SMILES c1cc(ccc1c2nc(cs2)C(=O)c3cc(c(c(c3)OC)OC)OC)C=CC(=O)NO

Canonical_SMILES ONC(=O)/C=C/c1ccc(cc1)c1scc(n1)C(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C22H20N2O6S/c1-28-17-10-15(11-18(29-2)21(17)30-3)20(26)16-12-31-22(23-16)14-7-4-13(5-8-14)6-9-19(25)24-27/h4-12,27H,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H20N2O6S/c1-28-17-10-15(11-18(29-2)21(17)30-3)20(26)16-12-31-22(23-16)14-7-4-13(5-8-14)6-9-19(25)24-27/h4-12,27H,1-3H3,(H,24,25)/b9-6+

AuxInfo 1/1/N:20,21,22,3,4,16,1,2,17,5,6,7,9,8,10,14,11,12,19,18,13,15,23,24,26,25,27,28,29,30,31/E:(1,2)(4,5)(7,8)(10,11)(17,18)(28,29)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5;d6;d11s12;d7;s8;s9;w16;s10s14;s17;;;;s14d15;s19;d18;d19;s24;s11s20;s12s21;s13s22;s7s15;s1;s2;s3;s4;s5;s6;s7;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s27;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-2.1698,-1.5124,0;-1.9861,.2129,0;-.3065,.9519,0;2.2646,1.2597,0;4.1774,1.8784,0;-1.5832,-.7024,0;-3.1693,-1.406,0;-2.9857,.3193,0;-3.5823,-.4896,0;;1.3131,.9519,0;5.1289,2.1861,0;5.3381,3.164,0;-.5889,-.8082,0;6.2895,3.4717,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;1.0014,0,0;6.4987,4.4496,0;-.1833,-1.7223,0;7.0318,2.8016,0;7.4502,4.7574,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-1.9663,-1.9691,0;-1.6911,.6166,0;-.7821,1.1062,0;5.5,1.8511,0;4.9669,3.499,0;-2.8911,-2.9247,0;-3.804,-3.3329,0;-3.1435,-3.5853,0;-4.437,.8463,0;-4.3282,1.8404,0;-4.8796,1.3977,0;-4.7615,-1.4864,0;-5.5697,-.8976,0;-5.46,-1.5961,0;6.1276,4.7847,0;7.5548,5.2463,0;

Duplicates CHEMBL5192326_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192326_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192326_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192326_t0.sdf

Formula	C₂₂H₂₀N₂O₆S
MW	440.47
InChIKey	MMBWNRPIMMTKAO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	3.9764
PSA	135.22
MR	115.53
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.13569
PM7_Total_Energy_ev	-5289.02135
PM7_Electronic_Energy_ev	-41538.42913
PM7_Dipole_Debye	1.81259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-1.694
PM7_COSMO_Area_square_ang	442.21
PM7_COSMO_Volue_cubic_ang	500.01
PM7_Electron_Affinity_ev	1.694
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-5.3375
PM7_Electronigativity_ev	5.3375
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	3.9095521133525457
OPENEYE_Name	(~{E})-3-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenyl]prop-2-enehydroxamic acid
SMILES	c1cc(ccc1c2nc(cs2)C(=O)c3cc(c(c(c3)OC)OC)OC)C=CC(=O)NO
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)c1scc(n1)C(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C22H20N2O6S/c1-28-17-10-15(11-18(29-2)21(17)30-3)20(26)16-12-31-22(23-16)14-7-4-13(5-8-14)6-9-19(25)24-27/h4-12,27H,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H20N2O6S/c1-28-17-10-15(11-18(29-2)21(17)30-3)20(26)16-12-31-22(23-16)14-7-4-13(5-8-14)6-9-19(25)24-27/h4-12,27H,1-3H3,(H,24,25)/b9-6+
AuxInfo	1/1/N:20,21,22,3,4,16,1,2,17,5,6,7,9,8,10,14,11,12,19,18,13,15,23,24,26,25,27,28,29,30,31/E:(1,2)(4,5)(7,8)(10,11)(17,18)(28,29)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5;d6;d11s12;d7;s8;s9;w16;s10s14;s17;;;;s14d15;s19;d18;d19;s24;s11s20;s12s21;s13s22;s7s15;s1;s2;s3;s4;s5;s6;s7;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s27;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-2.1698,-1.5124,0;-1.9861,.2129,0;-.3065,.9519,0;2.2646,1.2597,0;4.1774,1.8784,0;-1.5832,-.7024,0;-3.1693,-1.406,0;-2.9857,.3193,0;-3.5823,-.4896,0;;1.3131,.9519,0;5.1289,2.1861,0;5.3381,3.164,0;-.5889,-.8082,0;6.2895,3.4717,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;1.0014,0,0;6.4987,4.4496,0;-.1833,-1.7223,0;7.0318,2.8016,0;7.4502,4.7574,0;-3.7558,-2.2159,0;-3.3885,1.2346,0;-4.5767,-.3837,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-1.9663,-1.9691,0;-1.6911,.6166,0;-.7821,1.1062,0;5.5,1.8511,0;4.9669,3.499,0;-2.8911,-2.9247,0;-3.804,-3.3329,0;-3.1435,-3.5853,0;-4.437,.8463,0;-4.3282,1.8404,0;-4.8796,1.3977,0;-4.7615,-1.4864,0;-5.5697,-.8976,0;-5.46,-1.5961,0;6.1276,4.7847,0;7.5548,5.2463,0;
Duplicates	CHEMBL5192326_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192326_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192326_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192326_t0.sdf