CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196441 (2539234)

Formula C₂₁H₁₈N₂O₄S

MW 394.44

InChIKey DUWHJLCTDVKKJH-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.1124

PSA 105.76

MR 109.005

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.08996

PM7_Total_Energy_ev -4550.56886

PM7_Electronic_Energy_ev -36279.24544

PM7_Dipole_Debye 4.82353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -1.77

PM7_COSMO_Area_square_ang 387.05

PM7_COSMO_Volue_cubic_ang 444.28

PM7_Electron_Affinity_ev 1.77

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 6.789

PM7_Global_Hardness_ev 3.3945

PM7_Global_Softness_ev 0.29459419649432905

PM7_Chemical_Potential_ev -5.1645

PM7_Electronigativity_ev 5.1645

PM7_Back_Donation_Energy_ev -0.848625

PM7_Electrophilicity_ev 3.9287170790985417

OPENEYE_Name 5,8-dimethoxy-2-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]naphthalene-1,4-dione

SMILES c1cc(c2c(c1)nc(s2)NCC3=CC(=O)c4c(c(ccc4OC)OC)C3=O)C

Canonical_SMILES COc1ccc(c2c1C(=O)C(=CC2=O)CNc1nc2c(s1)c(C)ccc2)OC

InChI 1/C21H18N2O4S/c1-11-5-4-6-13-20(11)28-21(23-13)22-10-12-9-14(24)17-15(26-2)7-8-16(27-3)18(17)19(12)25/h4-9H,10H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H18N2O4S/c1-11-5-4-6-13-20(11)28-21(23-13)22-10-12-9-14(24)17-15(26-2)7-8-16(27-3)18(17)19(12)25/h4-9H,10H2,1-3H3,(H,22,23)

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,14,21,8,17,9,15,10,11,6,7,16,12,13,23,22,24,25,26,27,28/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;s2;d3;s4d6;s5d7;d8s9;;;s6s14;s7;d14s16;s8;;;s17;s9d13;s13s21;d15;d16;s10s19;s11s20;s12s13;s1;s2;s3;s4;s5;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:;0,1.0058,0;.868,-.4978,0;6.2925,5.7083,0;5.2868,5.708,0;6.293,3.9712,0;5.2873,3.9722,0;.868,1.5138,0;1.736,-.0012,0;6.7905,4.8406,0;4.7792,4.8399,0;1.736,1.0058,0;3.2858,.5023,0;6.2914,2.2335,0;6.7922,3.1047,0;4.7809,3.1066,0;5.2857,2.2345,0;.868,2.5138,0;8.29,5.7076,0;3.279,5.7054,0;4.7857,1.3684,0;2.6938,-.3125,0;4.2858,.5024,0;7.7922,3.1051,0;3.7809,3.1089,0;7.7905,4.8412,0;3.7792,4.8396,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.5429,6.141,0;5.0379,6.1416,0;6.5416,1.8006,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;7.8568,5.9573,0;8.7232,5.4578,0;8.5397,6.1407,0;3.7119,5.9556,0;2.846,5.4553,0;3.0288,6.1384,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;

Duplicates CHEMBL5196441

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196441.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196441.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196441.sdf

Formula	C₂₁H₁₈N₂O₄S
MW	394.44
InChIKey	DUWHJLCTDVKKJH-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.1124
PSA	105.76
MR	109.005
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.08996
PM7_Total_Energy_ev	-4550.56886
PM7_Electronic_Energy_ev	-36279.24544
PM7_Dipole_Debye	4.82353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-1.77
PM7_COSMO_Area_square_ang	387.05
PM7_COSMO_Volue_cubic_ang	444.28
PM7_Electron_Affinity_ev	1.77
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	6.789
PM7_Global_Hardness_ev	3.3945
PM7_Global_Softness_ev	0.29459419649432905
PM7_Chemical_Potential_ev	-5.1645
PM7_Electronigativity_ev	5.1645
PM7_Back_Donation_Energy_ev	-0.848625
PM7_Electrophilicity_ev	3.9287170790985417
OPENEYE_Name	5,8-dimethoxy-2-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]naphthalene-1,4-dione
SMILES	c1cc(c2c(c1)nc(s2)NCC3=CC(=O)c4c(c(ccc4OC)OC)C3=O)C
Canonical_SMILES	COc1ccc(c2c1C(=O)C(=CC2=O)CNc1nc2c(s1)c(C)ccc2)OC
InChI	1/C21H18N2O4S/c1-11-5-4-6-13-20(11)28-21(23-13)22-10-12-9-14(24)17-15(26-2)7-8-16(27-3)18(17)19(12)25/h4-9H,10H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H18N2O4S/c1-11-5-4-6-13-20(11)28-21(23-13)22-10-12-9-14(24)17-15(26-2)7-8-16(27-3)18(17)19(12)25/h4-9H,10H2,1-3H3,(H,22,23)
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,14,21,8,17,9,15,10,11,6,7,16,12,13,23,22,24,25,26,27,28/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;s2;d3;s4d6;s5d7;d8s9;;;s6s14;s7;d14s16;s8;;;s17;s9d13;s13s21;d15;d16;s10s19;s11s20;s12s13;s1;s2;s3;s4;s5;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:;0,1.0058,0;.868,-.4978,0;6.2925,5.7083,0;5.2868,5.708,0;6.293,3.9712,0;5.2873,3.9722,0;.868,1.5138,0;1.736,-.0012,0;6.7905,4.8406,0;4.7792,4.8399,0;1.736,1.0058,0;3.2858,.5023,0;6.2914,2.2335,0;6.7922,3.1047,0;4.7809,3.1066,0;5.2857,2.2345,0;.868,2.5138,0;8.29,5.7076,0;3.279,5.7054,0;4.7857,1.3684,0;2.6938,-.3125,0;4.2858,.5024,0;7.7922,3.1051,0;3.7809,3.1089,0;7.7905,4.8412,0;3.7792,4.8396,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.5429,6.141,0;5.0379,6.1416,0;6.5416,1.8006,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;7.8568,5.9573,0;8.7232,5.4578,0;8.5397,6.1407,0;3.7119,5.9556,0;2.846,5.4553,0;3.0288,6.1384,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;
Duplicates	CHEMBL5196441
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196441.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196441.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196441.sdf