CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192326_t1 (2534702)

Formula C₂₂H₂₀N₂O₆S

MW 440.47

InChIKey FNCAYMQRLSGCTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.2925

PSA 132.39

MR 116.419

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.10937

PM7_Total_Energy_ev -5288.35214

PM7_Electronic_Energy_ev -41580.89288

PM7_Dipole_Debye 3.44704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -2.012

PM7_COSMO_Area_square_ang 441.56

PM7_COSMO_Volue_cubic_ang 507.09

PM7_Electron_Affinity_ev 2.012

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 6.931

PM7_Global_Hardness_ev 3.4655

PM7_Global_Softness_ev 0.28855864954552013

PM7_Chemical_Potential_ev -5.4775

PM7_Electronigativity_ev 5.4775

PM7_Back_Donation_Energy_ev -0.866375

PM7_Electrophilicity_ev 4.3288134829029

OPENEYE_Name ~{N}-oxo-3-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenyl]propanamide

SMILES c1cc(ccc1c2nc(cs2)C(=O)c3cc(c(c(c3)OC)OC)OC)CCC(=O)N=O

Canonical_SMILES O=NC(=O)CCc1ccc(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/h4-5,7-8,10-12H,6,9H2,1-3H3

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/h4-5,7-8,10-12H,6,9H2,1-3H3

AuxInfo 1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5;d6;d11s12;d7;s8;s9;s16;s10s14;s17;;;;s14d15;s19;d18;d19;d24;s11s20;s12s21;s13s22;s7s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;/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;6.0803,2.4939,0;-.5889,-.8082,0;7.0318,2.8016,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;1.0014,0,0;7.241,3.7795,0;-.1833,-1.7223,0;7.774,2.1315,0;8.1925,4.0873,0;-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;4.975,2.6619,0;5.2827,1.7104,0;5.9264,2.9696,0;6.2342,2.0181,0;-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;

Duplicates CHEMBL5192326_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192326_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192326_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192326_t1.sdf

Formula	C₂₂H₂₀N₂O₆S
MW	440.47
InChIKey	FNCAYMQRLSGCTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.2925
PSA	132.39
MR	116.419
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.10937
PM7_Total_Energy_ev	-5288.35214
PM7_Electronic_Energy_ev	-41580.89288
PM7_Dipole_Debye	3.44704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-2.012
PM7_COSMO_Area_square_ang	441.56
PM7_COSMO_Volue_cubic_ang	507.09
PM7_Electron_Affinity_ev	2.012
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	6.931
PM7_Global_Hardness_ev	3.4655
PM7_Global_Softness_ev	0.28855864954552013
PM7_Chemical_Potential_ev	-5.4775
PM7_Electronigativity_ev	5.4775
PM7_Back_Donation_Energy_ev	-0.866375
PM7_Electrophilicity_ev	4.3288134829029
OPENEYE_Name	~{N}-oxo-3-[4-[4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl]phenyl]propanamide
SMILES	c1cc(ccc1c2nc(cs2)C(=O)c3cc(c(c(c3)OC)OC)OC)CCC(=O)N=O
Canonical_SMILES	O=NC(=O)CCc1ccc(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/h4-5,7-8,10-12H,6,9H2,1-3H3
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/h4-5,7-8,10-12H,6,9H2,1-3H3
AuxInfo	1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5;d6;d11s12;d7;s8;s9;s16;s10s14;s17;;;;s14d15;s19;d18;d19;d24;s11s20;s12s21;s13s22;s7s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;/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;6.0803,2.4939,0;-.5889,-.8082,0;7.0318,2.8016,0;-3.3476,-3.1288,0;-4.3826,1.3434,0;-5.1656,-1.192,0;1.0014,0,0;7.241,3.7795,0;-.1833,-1.7223,0;7.774,2.1315,0;8.1925,4.0873,0;-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;4.975,2.6619,0;5.2827,1.7104,0;5.9264,2.9696,0;6.2342,2.0181,0;-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;
Duplicates	CHEMBL5192326_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192326_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192326_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192326_t1.sdf