CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197653 (2540542)

Formula C₁₈H₁₈N₂O₃S

MW 342.41

InChIKey XLSINZVEUBWURX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.6525

PSA 80.85

MR 96.5697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.58979

PM7_Total_Energy_ev -3887.02071

PM7_Electronic_Energy_ev -27946.87552

PM7_Dipole_Debye 1.04536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.835

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 365.95

PM7_COSMO_Volue_cubic_ang 393.19

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 7.835

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -4.18

PM7_Electronigativity_ev 4.18

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 2.390205198358413

OPENEYE_Name ~{N}-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)thiazol-2-amine

SMILES c1cc(ccc1c2csc(n2)Nc3ccc(cc3OC)OC)OC

Canonical_SMILES COc1ccc(cc1)c1csc(n1)Nc1ccc(cc1OC)OC

InChI 1/C18H18N2O3S/c1-21-13-6-4-12(5-7-13)16-11-24-18(20-16)19-15-9-8-14(22-2)10-17(15)23-3/h4-11H,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H18N2O3S/c1-21-13-6-4-12(5-7-13)16-11-24-18(20-16)19-15-9-8-14(22-2)10-17(15)23-3/h4-11H,1-3H3,(H,19,20)

AuxInfo 1/1/N:16,17,18,1,2,4,5,6,3,7,8,9,11,12,10,14,13,15,20,19,21,22,23,24/E:(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3;s4d5;s6d7;s7d10;d8s9;;;;;s14d15;s10s15;s11s16;s12s17;s13s18;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:-2.0246,-1.3057,0;-.6223,-2.3273,0;3.9623,.9017,0;-2.6165,-2.1181,0;-1.2142,-3.1398,0;4.7046,.2316,0;3.5456,-1.0597,0;-.3065,.9519,0;-1.0305,-1.4144,0;3.0068,.5895,0;-2.2143,-3.0393,0;4.5011,-.7475,0;2.7936,-.3927,0;;1.3131,.9519,0;-3.7976,-3.7417,0;5.0414,-2.3931,0;1.6368,-1.6818,0;1.0014,0,0;2.2646,1.2597,0;-2.8032,-3.8475,0;5.2463,-1.4143,0;1.8431,-.7033,0;.5007,1.5426,0;-2.2267,-.8483,0;-.125,-2.3795,0;4.0662,1.3908,0;-3.1136,-2.0637,0;-1.0101,-3.5962,0;5.1799,.3869,0;3.4439,-1.5492,0;-.7821,1.1062,0;-3.8505,-4.2389,0;-3.7447,-3.2445,0;-4.2948,-3.6888,0;4.552,-2.2907,0;5.5308,-2.4956,0;4.939,-2.8825,0;2.126,-1.7849,0;1.1475,-1.5786,0;1.5336,-2.171,0;2.3692,1.7486,0;

Duplicates CHEMBL5197653

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197653.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197653.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197653.sdf

Formula	C₁₈H₁₈N₂O₃S
MW	342.41
InChIKey	XLSINZVEUBWURX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.6525
PSA	80.85
MR	96.5697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.58979
PM7_Total_Energy_ev	-3887.02071
PM7_Electronic_Energy_ev	-27946.87552
PM7_Dipole_Debye	1.04536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.835
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	365.95
PM7_COSMO_Volue_cubic_ang	393.19
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	7.835
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-4.18
PM7_Electronigativity_ev	4.18
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	2.390205198358413
OPENEYE_Name	~{N}-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)thiazol-2-amine
SMILES	c1cc(ccc1c2csc(n2)Nc3ccc(cc3OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1csc(n1)Nc1ccc(cc1OC)OC
InChI	1/C18H18N2O3S/c1-21-13-6-4-12(5-7-13)16-11-24-18(20-16)19-15-9-8-14(22-2)10-17(15)23-3/h4-11H,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H18N2O3S/c1-21-13-6-4-12(5-7-13)16-11-24-18(20-16)19-15-9-8-14(22-2)10-17(15)23-3/h4-11H,1-3H3,(H,19,20)
AuxInfo	1/1/N:16,17,18,1,2,4,5,6,3,7,8,9,11,12,10,14,13,15,20,19,21,22,23,24/E:(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s1d2;s3;s4d5;s6d7;s7d10;d8s9;;;;;s14d15;s10s15;s11s16;s12s17;s13s18;s8s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:-2.0246,-1.3057,0;-.6223,-2.3273,0;3.9623,.9017,0;-2.6165,-2.1181,0;-1.2142,-3.1398,0;4.7046,.2316,0;3.5456,-1.0597,0;-.3065,.9519,0;-1.0305,-1.4144,0;3.0068,.5895,0;-2.2143,-3.0393,0;4.5011,-.7475,0;2.7936,-.3927,0;;1.3131,.9519,0;-3.7976,-3.7417,0;5.0414,-2.3931,0;1.6368,-1.6818,0;1.0014,0,0;2.2646,1.2597,0;-2.8032,-3.8475,0;5.2463,-1.4143,0;1.8431,-.7033,0;.5007,1.5426,0;-2.2267,-.8483,0;-.125,-2.3795,0;4.0662,1.3908,0;-3.1136,-2.0637,0;-1.0101,-3.5962,0;5.1799,.3869,0;3.4439,-1.5492,0;-.7821,1.1062,0;-3.8505,-4.2389,0;-3.7447,-3.2445,0;-4.2948,-3.6888,0;4.552,-2.2907,0;5.5308,-2.4956,0;4.939,-2.8825,0;2.126,-1.7849,0;1.1475,-1.5786,0;1.5336,-2.171,0;2.3692,1.7486,0;
Duplicates	CHEMBL5197653
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197653.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197653.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197653.sdf