CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198979_p0 (2541931)

Formula C₂₁H₁₈N₂O₅S

MW 410.44

InChIKey NTQLXJPAXQTWRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.537

PSA 121.55

MR 116.381

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.66726

PM7_Total_Energy_ev -4846.43072

PM7_Electronic_Energy_ev -37858.36275

PM7_Dipole_Debye 8.30528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -1.521

PM7_COSMO_Area_square_ang 400.54

PM7_COSMO_Volue_cubic_ang 459.98

PM7_Electron_Affinity_ev 1.521

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 7.191

PM7_Global_Hardness_ev 3.5955

PM7_Global_Softness_ev 0.27812543457099154

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -0.898875

PM7_Electrophilicity_ev 3.6404633917396745

OPENEYE_Name (2~{E},5~{Z})-3-(2-hydroxyethyl)-5-[(5-methyl-2-furyl)methylene]-2-(4-methyl-2-oxo-chromen-7-yl)imino-thiazolidin-4-one

SMILES c1cc(cc2c1c(cc(=O)o2)C)N=C3N(C(=O)C(=Cc4ccc(o4)C)S3)CCO

Canonical_SMILES OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2ccc(o2)C)/C1=O

InChI 1/C21H18N2O5S/c1-12-9-19(25)28-17-10-14(4-6-16(12)17)22-21-23(7-8-24)20(26)18(29-21)11-15-5-3-13(2)27-15/h3-6,9-11,24H,7-8H2,1-2H3

InChI_3D 1S/C21H18N2O5S/c1-12-9-19(25)28-17-10-14(4-6-16(12)17)22-21-23(7-8-24)20(26)18(29-21)11-15-5-3-13(2)27-15/h3-6,9-11,24H,7-8H2,1-2H3/b18-11-,22-21+

AuxInfo 1/0/N:19,18,4,2,3,1,20,21,11,5,17,12,10,7,9,6,8,13,15,14,16,22,23,28,25,24,26,27,29/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1;s2d5;s5d6;d3;d4;;s6d11;;s13;s11;;s9w13;s10;s12;;s20;s7w16;s14s16s20;d14;d15;s9s10;s8s15;s21;s13s16;s1;s2;s3;s4;s5;s11;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s28;/rC:1.9345,3.8877,0;1.7253,2.9092,0;-.7949,2.9799,0;-1.2956,3.8473,0;3.4317,2.5442,0;2.8838,4.2021,0;2.4738,2.2375,0;3.6342,3.5306,0;-1.466,2.2386,0;-2.2758,3.6414,0;4.0442,5.4988,0;3.089,5.1823,0;-.3065,.9519,0;;4.7946,4.8272,0;1.3131,.9519,0;-1.2577,1.2606,0;-3.018,4.3116,0;2.3429,5.8482,0;1.5883,-.8097,0;2.1751,-1.6194,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;5.7444,5.14,0;-2.3813,2.6424,0;4.5898,3.8391,0;2.762,-2.4291,0;.5007,1.5426,0;1.5622,4.2215,0;1.2498,2.7546,0;-.2977,2.927,0;-1.0917,4.3038,0;3.8037,2.2101,0;4.1461,5.9883,0;-1.6291,.9258,0;-3.3531,3.9405,0;-2.6829,4.6827,0;-3.3891,4.6467,0;2.6758,6.2212,0;1.9699,6.1811,0;2.01,5.4751,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.58,-1.3259,0;1.7703,-1.9128,0;3.2593,-2.3774,0;

Duplicates CHEMBL5198979_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198979_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198979_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198979_p0.sdf

Formula	C₂₁H₁₈N₂O₅S
MW	410.44
InChIKey	NTQLXJPAXQTWRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.537
PSA	121.55
MR	116.381
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.66726
PM7_Total_Energy_ev	-4846.43072
PM7_Electronic_Energy_ev	-37858.36275
PM7_Dipole_Debye	8.30528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-1.521
PM7_COSMO_Area_square_ang	400.54
PM7_COSMO_Volue_cubic_ang	459.98
PM7_Electron_Affinity_ev	1.521
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	7.191
PM7_Global_Hardness_ev	3.5955
PM7_Global_Softness_ev	0.27812543457099154
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-0.898875
PM7_Electrophilicity_ev	3.6404633917396745
OPENEYE_Name	(2~{E},5~{Z})-3-(2-hydroxyethyl)-5-[(5-methyl-2-furyl)methylene]-2-(4-methyl-2-oxo-chromen-7-yl)imino-thiazolidin-4-one
SMILES	c1cc(cc2c1c(cc(=O)o2)C)N=C3N(C(=O)C(=Cc4ccc(o4)C)S3)CCO
Canonical_SMILES	OCCN1/C(=Nc2ccc3c(c2)oc(=O)cc3C)/S/C(=Cc2ccc(o2)C)/C1=O
InChI	1/C21H18N2O5S/c1-12-9-19(25)28-17-10-14(4-6-16(12)17)22-21-23(7-8-24)20(26)18(29-21)11-15-5-3-13(2)27-15/h3-6,9-11,24H,7-8H2,1-2H3
InChI_3D	1S/C21H18N2O5S/c1-12-9-19(25)28-17-10-14(4-6-16(12)17)22-21-23(7-8-24)20(26)18(29-21)11-15-5-3-13(2)27-15/h3-6,9-11,24H,7-8H2,1-2H3/b18-11-,22-21+
AuxInfo	1/0/N:19,18,4,2,3,1,20,21,11,5,17,12,10,7,9,6,8,13,15,14,16,22,23,28,25,24,26,27,29/rA:47nCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1;s2d5;s5d6;d3;d4;;s6d11;;s13;s11;;s9w13;s10;s12;;s20;s7w16;s14s16s20;d14;d15;s9s10;s8s15;s21;s13s16;s1;s2;s3;s4;s5;s11;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s28;/rC:1.9345,3.8877,0;1.7253,2.9092,0;-.7949,2.9799,0;-1.2956,3.8473,0;3.4317,2.5442,0;2.8838,4.2021,0;2.4738,2.2375,0;3.6342,3.5306,0;-1.466,2.2386,0;-2.2758,3.6414,0;4.0442,5.4988,0;3.089,5.1823,0;-.3065,.9519,0;;4.7946,4.8272,0;1.3131,.9519,0;-1.2577,1.2606,0;-3.018,4.3116,0;2.3429,5.8482,0;1.5883,-.8097,0;2.1751,-1.6194,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;5.7444,5.14,0;-2.3813,2.6424,0;4.5898,3.8391,0;2.762,-2.4291,0;.5007,1.5426,0;1.5622,4.2215,0;1.2498,2.7546,0;-.2977,2.927,0;-1.0917,4.3038,0;3.8037,2.2101,0;4.1461,5.9883,0;-1.6291,.9258,0;-3.3531,3.9405,0;-2.6829,4.6827,0;-3.3891,4.6467,0;2.6758,6.2212,0;1.9699,6.1811,0;2.01,5.4751,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.58,-1.3259,0;1.7703,-1.9128,0;3.2593,-2.3774,0;
Duplicates	CHEMBL5198979_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198979_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198979_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198979_p0.sdf