CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187114 (2529007)

Formula C₂₁H₁₈N₂O₄S

MW 394.44

InChIKey UALAZJBZOTVTDU-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 3.74

logP 4.2422

PSA 105.76

MR 109.164

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.26632

PM7_Total_Energy_ev -4550.45943

PM7_Electronic_Energy_ev -35706.3919

PM7_Dipole_Debye 4.53594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -1.957

PM7_COSMO_Area_square_ang 388.56

PM7_COSMO_Volue_cubic_ang 446.76

PM7_Electron_Affinity_ev 1.957

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 6.667

PM7_Global_Hardness_ev 3.3335

PM7_Global_Softness_ev 0.2999850007499625

PM7_Chemical_Potential_ev -5.2905

PM7_Electronigativity_ev 5.2905

PM7_Back_Donation_Energy_ev -0.833375

PM7_Electrophilicity_ev 4.198198627568622

OPENEYE_Name 5,8-dimethoxy-6-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]naphthalene-1,4-dione

SMILES c1cc(c2c(c1)nc(s2)NCc3cc(c4c(c3OC)C(=O)C=CC4=O)OC)C

Canonical_SMILES COc1c(CNc2nc3c(s2)c(C)ccc3)cc(c2c1C(=O)C=CC2=O)OC

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

AuxInfo 1/1/N:18,19,20,1,2,3,14,15,4,21,7,8,9,16,17,10,5,6,11,12,13,23,22,24,25,26,27,28/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2;d4;d3;s4d5;d6s8;d7s9;;;d14;s5s14;s6s15;s7;;;s8;s9d13;s13s21;d16;d17;s10s19;s11s20;s12s13;s1;s2;s3;s4;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:;0,1.0058,0;.868,-.4978,0;5.1556,-2.7487,0;6.6575,-3.6215,0;7.1617,-2.7513,0;.868,1.5138,0;5.6609,-1.8791,0;1.736,-.0012,0;5.6559,-3.6151,0;6.6665,-1.8762,0;1.736,1.0058,0;3.2858,.5023,0;8.1611,-4.4927,0;8.6652,-3.6225,0;7.1562,-4.4883,0;8.1645,-2.748,0;.868,2.5138,0;5.2734,-5.9955,0;6.6714,-.1441,0;4.7858,-.3636,0;2.6938,-.3125,0;4.2858,.5024,0;6.6536,-5.3528,0;8.6647,-1.8821,0;4.7761,-5.1279,0;7.1689,-1.0116,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6556,-2.748,0;8.4098,-4.9264,0;9.1652,-3.6238,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;5.7072,-5.7469,0;4.8396,-6.2441,0;5.522,-6.4293,0;6.2377,-.3929,0;7.1051,.1046,0;6.4226,.2896,0;5.2188,-.1136,0;4.3529,-.6137,0;4.5358,.9354,0;

Duplicates CHEMBL5187114

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187114.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187114.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187114.sdf

Formula	C₂₁H₁₈N₂O₄S
MW	394.44
InChIKey	UALAZJBZOTVTDU-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	3.74
logP	4.2422
PSA	105.76
MR	109.164
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.26632
PM7_Total_Energy_ev	-4550.45943
PM7_Electronic_Energy_ev	-35706.3919
PM7_Dipole_Debye	4.53594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-1.957
PM7_COSMO_Area_square_ang	388.56
PM7_COSMO_Volue_cubic_ang	446.76
PM7_Electron_Affinity_ev	1.957
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	6.667
PM7_Global_Hardness_ev	3.3335
PM7_Global_Softness_ev	0.2999850007499625
PM7_Chemical_Potential_ev	-5.2905
PM7_Electronigativity_ev	5.2905
PM7_Back_Donation_Energy_ev	-0.833375
PM7_Electrophilicity_ev	4.198198627568622
OPENEYE_Name	5,8-dimethoxy-6-[[(7-methyl-1,3-benzothiazol-2-yl)amino]methyl]naphthalene-1,4-dione
SMILES	c1cc(c2c(c1)nc(s2)NCc3cc(c4c(c3OC)C(=O)C=CC4=O)OC)C
Canonical_SMILES	COc1c(CNc2nc3c(s2)c(C)ccc3)cc(c2c1C(=O)C=CC2=O)OC
InChI	1/C21H18N2O4S/c1-11-5-4-6-13-20(11)28-21(23-13)22-10-12-9-16(26-2)17-14(24)7-8-15(25)18(17)19(12)27-3/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)22-10-12-9-16(26-2)17-14(24)7-8-15(25)18(17)19(12)27-3/h4-9H,10H2,1-3H3,(H,22,23)
AuxInfo	1/1/N:18,19,20,1,2,3,14,15,4,21,7,8,9,16,17,10,5,6,11,12,13,23,22,24,25,26,27,28/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2;d4;d3;s4d5;d6s8;d7s9;;;d14;s5s14;s6s15;s7;;;s8;s9d13;s13s21;d16;d17;s10s19;s11s20;s12s13;s1;s2;s3;s4;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:;0,1.0058,0;.868,-.4978,0;5.1556,-2.7487,0;6.6575,-3.6215,0;7.1617,-2.7513,0;.868,1.5138,0;5.6609,-1.8791,0;1.736,-.0012,0;5.6559,-3.6151,0;6.6665,-1.8762,0;1.736,1.0058,0;3.2858,.5023,0;8.1611,-4.4927,0;8.6652,-3.6225,0;7.1562,-4.4883,0;8.1645,-2.748,0;.868,2.5138,0;5.2734,-5.9955,0;6.6714,-.1441,0;4.7858,-.3636,0;2.6938,-.3125,0;4.2858,.5024,0;6.6536,-5.3528,0;8.6647,-1.8821,0;4.7761,-5.1279,0;7.1689,-1.0116,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.6556,-2.748,0;8.4098,-4.9264,0;9.1652,-3.6238,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;5.7072,-5.7469,0;4.8396,-6.2441,0;5.522,-6.4293,0;6.2377,-.3929,0;7.1051,.1046,0;6.4226,.2896,0;5.2188,-.1136,0;4.3529,-.6137,0;4.5358,.9354,0;
Duplicates	CHEMBL5187114
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187114.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187114.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187114.sdf