CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197620_t0 (2540497)

Formula C₁₉H₁₅ClN₂O₅S

MW 418.85

InChIKey NQXRTDDTNFDAEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 5.542

PSA 126.32

MR 106.867

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.26172

PM7_Total_Energy_ev -4824.73505

PM7_Electronic_Energy_ev -35430.42615

PM7_Dipole_Debye 3.94058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -2.28

PM7_COSMO_Area_square_ang 398.28

PM7_COSMO_Volue_cubic_ang 452.53

PM7_Electron_Affinity_ev 2.28

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 7.034

PM7_Global_Hardness_ev 3.517

PM7_Global_Softness_ev 0.2843332385555872

PM7_Chemical_Potential_ev -5.797

PM7_Electronigativity_ev 5.797

PM7_Back_Donation_Energy_ev -0.87925

PM7_Electrophilicity_ev 4.777538953653682

OPENEYE_Name ethyl 4-[(4-chlorophenoxy)methyl]-2-(4-nitrophenyl)thiazole-5-carboxylate

SMILES c1cc(ccc1c2nc(c(s2)C(=O)OCC)COc3ccc(cc3)Cl)[N+](=O)[O-]

Canonical_SMILES CCOC(=O)c1sc(nc1COc1ccc(cc1)Cl)c1ccc(cc1)[N](=O)O

InChI 1/C19H15ClN2O5S/c1-2-26-19(23)17-16(11-27-15-9-5-13(20)6-10-15)21-18(28-17)12-3-7-14(8-4-12)22(24)25/h3-10H,2,11H2,1H3

InChI_3D 1S/C19H16ClN2O5S/c1-2-26-19(23)17-16(11-27-15-9-5-13(20)6-10-15)21-18(28-17)12-3-7-14(8-4-12)22(24)25/h3-10H,2,11H2,1H3,(H,24,25)

AuxInfo 1/0/N:17,19,1,2,7,8,3,4,5,6,18,9,12,10,11,14,13,15,16,28,20,21,23,22,24,26,25,27/E:(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:22.5/rA:43nCCCCCCCCCCCCCCCCCCCNN+O-OOOOSClHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;s9;s13;;s14;s17;s14d15;s10;s21;d16;d21;s11s18;s16s19;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-1.3634,-3.3371,0;.2225,-2.6335,0;-.9558,-4.2559,0;.6302,-3.5524,0;2.2646,1.2597,0;4.1774,1.8784,0;-.7722,-2.5306,0;.0431,-4.3682,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.3683,2.8559,0;-.5889,-.8082,0;-2.4171,2.5473,0;1.0014,0,0;5.1289,2.1861,0;5.3381,3.164,0;-2.0006,.5911,0;5.8711,1.516,0;-1.1777,-1.6165,0;-1.466,2.2386,0;.5007,1.5426,0;.4486,-5.2823,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-1.8605,-3.2835,0;.5164,-2.229,0;-1.2514,-4.6592,0;1.1275,-3.6038,0;-3.214,3.3315,0;-3.5226,2.3803,0;-3.8439,3.0102,0;-.993,-.5138,0;-.1847,-1.1027,0;-2.5715,2.0717,0;-2.2628,3.0229,0;

Duplicates CHEMBL5197620_t0;CHEMBL5197620_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197620_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197620_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197620_t0.sdf

Formula	C₁₉H₁₅ClN₂O₅S
MW	418.85
InChIKey	NQXRTDDTNFDAEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	5.542
PSA	126.32
MR	106.867
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.26172
PM7_Total_Energy_ev	-4824.73505
PM7_Electronic_Energy_ev	-35430.42615
PM7_Dipole_Debye	3.94058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-2.28
PM7_COSMO_Area_square_ang	398.28
PM7_COSMO_Volue_cubic_ang	452.53
PM7_Electron_Affinity_ev	2.28
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	7.034
PM7_Global_Hardness_ev	3.517
PM7_Global_Softness_ev	0.2843332385555872
PM7_Chemical_Potential_ev	-5.797
PM7_Electronigativity_ev	5.797
PM7_Back_Donation_Energy_ev	-0.87925
PM7_Electrophilicity_ev	4.777538953653682
OPENEYE_Name	ethyl 4-[(4-chlorophenoxy)methyl]-2-(4-nitrophenyl)thiazole-5-carboxylate
SMILES	c1cc(ccc1c2nc(c(s2)C(=O)OCC)COc3ccc(cc3)Cl)[N+](=O)[O-]
Canonical_SMILES	CCOC(=O)c1sc(nc1COc1ccc(cc1)Cl)c1ccc(cc1)[N](=O)O
InChI	1/C19H15ClN2O5S/c1-2-26-19(23)17-16(11-27-15-9-5-13(20)6-10-15)21-18(28-17)12-3-7-14(8-4-12)22(24)25/h3-10H,2,11H2,1H3
InChI_3D	1S/C19H16ClN2O5S/c1-2-26-19(23)17-16(11-27-15-9-5-13(20)6-10-15)21-18(28-17)12-3-7-14(8-4-12)22(24)25/h3-10H,2,11H2,1H3,(H,24,25)
AuxInfo	1/0/N:17,19,1,2,7,8,3,4,5,6,18,9,12,10,11,14,13,15,16,28,20,21,23,22,24,26,25,27/E:(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:22.5/rA:43nCCCCCCCCCCCCCCCCCCCNN+O-OOOOSClHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;s9;s13;;s14;s17;s14d15;s10;s21;d16;d21;s11s18;s16s19;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-1.3634,-3.3371,0;.2225,-2.6335,0;-.9558,-4.2559,0;.6302,-3.5524,0;2.2646,1.2597,0;4.1774,1.8784,0;-.7722,-2.5306,0;.0431,-4.3682,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.3683,2.8559,0;-.5889,-.8082,0;-2.4171,2.5473,0;1.0014,0,0;5.1289,2.1861,0;5.3381,3.164,0;-2.0006,.5911,0;5.8711,1.516,0;-1.1777,-1.6165,0;-1.466,2.2386,0;.5007,1.5426,0;.4486,-5.2823,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-1.8605,-3.2835,0;.5164,-2.229,0;-1.2514,-4.6592,0;1.1275,-3.6038,0;-3.214,3.3315,0;-3.5226,2.3803,0;-3.8439,3.0102,0;-.993,-.5138,0;-.1847,-1.1027,0;-2.5715,2.0717,0;-2.2628,3.0229,0;
Duplicates	CHEMBL5197620_t0;CHEMBL5197620_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197620_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197620_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197620_t0.sdf