CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185832_t0 (2527636)

Formula C₂₁H₁₈N₂O₆S

MW 426.44

InChIKey UEJAZTBKTKQRQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 4.4785

PSA 143.27

MR 115.289

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.05283

PM7_Total_Energy_ev -5139.29093

PM7_Electronic_Energy_ev -38276.90892

PM7_Dipole_Debye 8.32191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -2.221

PM7_COSMO_Area_square_ang 430.31

PM7_COSMO_Volue_cubic_ang 471.76

PM7_Electron_Affinity_ev 2.221

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 7.027

PM7_Global_Hardness_ev 3.5135

PM7_Global_Softness_ev 0.2846164792941511

PM7_Chemical_Potential_ev -5.7345

PM7_Electronigativity_ev 5.7345

PM7_Back_Donation_Energy_ev -0.878375

PM7_Electrophilicity_ev 4.67973391916892

OPENEYE_Name ethyl 1-ethyl-6-[(~{E})-3-(5-nitro-2-thienyl)prop-2-enoyl]-4-oxo-quinoline-3-carboxylate

SMILES c1cc2c(cc1C(=O)C=Cc3ccc(s3)[N+](=O)[O-])c(=O)c(cn2CC)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cn(CC)c2c(c1=O)cc(cc2)C(=O)/C=C/c1ccc(s1)[N](=O)O

InChI 1/C21H18N2O6S/c1-3-22-12-16(21(26)29-4-2)20(25)15-11-13(5-8-17(15)22)18(24)9-6-14-7-10-19(30-14)23(27)28/h5-12H,3-4H2,1-2H3

InChI_3D 1S/C21H19N2O6S/c1-3-22-12-16(21(26)29-4-2)20(25)15-11-13(5-8-17(15)22)18(24)9-6-14-7-10-19(30-14)23(27)28/h5-12H,3-4H2,1-2H3,(H,27,28)/b9-6+

AuxInfo 1/0/N:18,19,20,21,1,14,3,2,15,4,5,11,7,9,6,13,8,16,10,12,17,22,23,26,25,27,24,28,29,30/E:(27,28)/CRV:23.5/rA:48nCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3;d4;;s6;d11s12;s9;w14;s7s15;s13;;;s18;s19;s8s11s20;s10;s23;d12;d16;d17;d23;s17s21;s9s10;s1;s2;s3;s4;s5;s11;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:0,1.0089,0;.8707,1.5185,0;-3.5671,.9895,0;-4.5469,1.1967,0;.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;-3.4641,-.0051,0;-5.0489,.33,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.5973,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;4.3437,-.5122,0;3.6176,3.2596,0;5.2237,1.9829,0;2.6176,3.2625,0;5.2181,.983,0;2.6125,1.5125,0;-6.0434,.2258,0;-6.4505,-.6876,0;2.5983,-1.5053,0;-.8638,-1.5013,0;4.3381,-1.5121,0;-6.6309,1.0351,0;5.2125,-.017,0;-4.3762,-.4161,0;-.4338,1.2576,0;.8707,2.0185,0;-3.1954,1.324,0;-4.7502,1.6535,0;.8712,-.9993,0;3.9191,1.2491,0;-2.5966,-1.0038,0;-1.7328,.4975,0;3.6191,3.7596,0;3.6161,2.7596,0;4.1176,3.2581,0;5.7237,1.9801,0;4.7238,1.9858,0;5.2266,2.4829,0;2.1176,3.2639,0;2.6191,3.7625,0;4.7181,.9858,0;5.7181,.9802,0;

Duplicates CHEMBL5185832_t0;CHEMBL5185832_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185832_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185832_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185832_t0.sdf

Formula	C₂₁H₁₈N₂O₆S
MW	426.44
InChIKey	UEJAZTBKTKQRQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	4.4785
PSA	143.27
MR	115.289
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.05283
PM7_Total_Energy_ev	-5139.29093
PM7_Electronic_Energy_ev	-38276.90892
PM7_Dipole_Debye	8.32191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-2.221
PM7_COSMO_Area_square_ang	430.31
PM7_COSMO_Volue_cubic_ang	471.76
PM7_Electron_Affinity_ev	2.221
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	7.027
PM7_Global_Hardness_ev	3.5135
PM7_Global_Softness_ev	0.2846164792941511
PM7_Chemical_Potential_ev	-5.7345
PM7_Electronigativity_ev	5.7345
PM7_Back_Donation_Energy_ev	-0.878375
PM7_Electrophilicity_ev	4.67973391916892
OPENEYE_Name	ethyl 1-ethyl-6-[(~{E})-3-(5-nitro-2-thienyl)prop-2-enoyl]-4-oxo-quinoline-3-carboxylate
SMILES	c1cc2c(cc1C(=O)C=Cc3ccc(s3)[N+](=O)[O-])c(=O)c(cn2CC)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cn(CC)c2c(c1=O)cc(cc2)C(=O)/C=C/c1ccc(s1)[N](=O)O
InChI	1/C21H18N2O6S/c1-3-22-12-16(21(26)29-4-2)20(25)15-11-13(5-8-17(15)22)18(24)9-6-14-7-10-19(30-14)23(27)28/h5-12H,3-4H2,1-2H3
InChI_3D	1S/C21H19N2O6S/c1-3-22-12-16(21(26)29-4-2)20(25)15-11-13(5-8-17(15)22)18(24)9-6-14-7-10-19(30-14)23(27)28/h5-12H,3-4H2,1-2H3,(H,27,28)/b9-6+
AuxInfo	1/0/N:18,19,20,21,1,14,3,2,15,4,5,11,7,9,6,13,8,16,10,12,17,22,23,26,25,27,24,28,29,30/E:(27,28)/CRV:23.5/rA:48nCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d5;s2d6;d3;d4;;s6;d11s12;s9;w14;s7s15;s13;;;s18;s19;s8s11s20;s10;s23;d12;d16;d17;d23;s17s21;s9s10;s1;s2;s3;s4;s5;s11;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:0,1.0089,0;.8707,1.5185,0;-3.5671,.9895,0;-4.5469,1.1967,0;.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;-3.4641,-.0051,0;-5.0489,.33,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.5973,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;4.3437,-.5122,0;3.6176,3.2596,0;5.2237,1.9829,0;2.6176,3.2625,0;5.2181,.983,0;2.6125,1.5125,0;-6.0434,.2258,0;-6.4505,-.6876,0;2.5983,-1.5053,0;-.8638,-1.5013,0;4.3381,-1.5121,0;-6.6309,1.0351,0;5.2125,-.017,0;-4.3762,-.4161,0;-.4338,1.2576,0;.8707,2.0185,0;-3.1954,1.324,0;-4.7502,1.6535,0;.8712,-.9993,0;3.9191,1.2491,0;-2.5966,-1.0038,0;-1.7328,.4975,0;3.6191,3.7596,0;3.6161,2.7596,0;4.1176,3.2581,0;5.7237,1.9801,0;4.7238,1.9858,0;5.2266,2.4829,0;2.1176,3.2639,0;2.6191,3.7625,0;4.7181,.9858,0;5.7181,.9802,0;
Duplicates	CHEMBL5185832_t0;CHEMBL5185832_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185832_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185832_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185832_t0.sdf