CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108634 (9253)

Formula C₁₉H₂₁N₃O₄S

MW 387.45

InChIKey FAMBILOAAJNGJY-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.8383

PSA 130.09

MR 107.763

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.36566

PM7_Total_Energy_ev -4531.58517

PM7_Electronic_Energy_ev -36988.75629

PM7_Dipole_Debye 3.15868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.958

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 381.84

PM7_COSMO_Volue_cubic_ang 451.15

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 7.958

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -4.292

PM7_Electronigativity_ev 4.292

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 2.5124473540643755

OPENEYE_Name 5-(3-amino-4-methoxy-phenyl)-4-(3,4,5-trimethoxyphenyl)thiazol-2-amine

SMILES c1cc(c(cc1c2c(nc(s2)N)c3cc(c(c(c3)OC)OC)OC)N)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nc(sc1c1ccc(c(c1)N)OC)N

InChI 1/C19H21N3O4S/c1-23-13-6-5-10(7-12(13)20)18-16(22-19(21)27-18)11-8-14(24-2)17(26-4)15(9-11)25-3/h5-9H,20H2,1-4H3,(H2,21,22)/f/h21H2

InChI_3D 1S/C19H21N3O4S/c1-23-13-6-5-10(7-12(13)20)18-16(22-19(21)27-18)11-8-14(24-2)17(26-4)15(9-11)25-3/h5-9H,20H2,1-4H3,(H2,21,22)

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,21,22,20,23,24,25,26,27/E:(2,3)(8,9)(14,15)(24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;s7;s6d13;;;;;;s13d15;s8;s15;s9s16;s10s17;s11s18;s12s19;s14s15;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s22;s22;/rC:-2.712,.8204,0;-3.6681,1.1307,0;-2.1765,2.4707,0;-.1807,-1.7212,0;-1.583,-.6995,0;-1.9711,1.492,0;-.5889,-.8082,0;-3.1326,2.781,0;-3.8833,2.1125,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-1.7727,-2.4331,0;;-.3065,.9519,0;1.3131,.9519,0;-5.5774,1.7518,0;.6303,-3.5494,0;-3.7602,-2.2097,0;-1.956,-4.1554,0;1.0014,0,0;-3.338,3.7597,0;2.2646,1.2597,0;-4.8345,2.4212,0;-.3644,-3.4465,0;-3.1689,-1.4032,0;-2.3616,-3.2414,0;.5007,1.5426,0;-2.6072,.3316,0;-4.0386,.7949,0;-1.8046,2.8049,0;.3166,-1.7734,0;-1.7851,-.2422,0;-5.9121,2.1232,0;-5.2427,1.3803,0;-5.9488,1.4171,0;.6818,-3.0521,0;.5789,-4.0468,0;1.1277,-3.6009,0;-3.3569,-2.5053,0;-4.1634,-1.914,0;-4.0558,-2.6129,0;-2.4131,-4.3582,0;-1.7533,-4.6125,0;-1.499,-3.9527,0;-2.9656,4.0933,0;-3.8132,3.9154,0;2.6357,.9246,0;2.3692,1.7486,0;

Duplicates CHEMBL108634

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108634.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108634.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108634.sdf

Formula	C₁₉H₂₁N₃O₄S
MW	387.45
InChIKey	FAMBILOAAJNGJY-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.8383
PSA	130.09
MR	107.763
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.36566
PM7_Total_Energy_ev	-4531.58517
PM7_Electronic_Energy_ev	-36988.75629
PM7_Dipole_Debye	3.15868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.958
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	381.84
PM7_COSMO_Volue_cubic_ang	451.15
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	7.958
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-4.292
PM7_Electronigativity_ev	4.292
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	2.5124473540643755
OPENEYE_Name	5-(3-amino-4-methoxy-phenyl)-4-(3,4,5-trimethoxyphenyl)thiazol-2-amine
SMILES	c1cc(c(cc1c2c(nc(s2)N)c3cc(c(c(c3)OC)OC)OC)N)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nc(sc1c1ccc(c(c1)N)OC)N
InChI	1/C19H21N3O4S/c1-23-13-6-5-10(7-12(13)20)18-16(22-19(21)27-18)11-8-14(24-2)17(26-4)15(9-11)25-3/h5-9H,20H2,1-4H3,(H2,21,22)/f/h21H2
InChI_3D	1S/C19H21N3O4S/c1-23-13-6-5-10(7-12(13)20)18-16(22-19(21)27-18)11-8-14(24-2)17(26-4)15(9-11)25-3/h5-9H,20H2,1-4H3,(H2,21,22)
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,21,22,20,23,24,25,26,27/E:(2,3)(8,9)(14,15)(24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s3;s2d8;s4;d5;d10s11;s7;s6d13;;;;;;s13d15;s8;s15;s9s16;s10s17;s11s18;s12s19;s14s15;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s22;s22;/rC:-2.712,.8204,0;-3.6681,1.1307,0;-2.1765,2.4707,0;-.1807,-1.7212,0;-1.583,-.6995,0;-1.9711,1.492,0;-.5889,-.8082,0;-3.1326,2.781,0;-3.8833,2.1125,0;-.7726,-2.5336,0;-2.1749,-1.5119,0;-1.7727,-2.4331,0;;-.3065,.9519,0;1.3131,.9519,0;-5.5774,1.7518,0;.6303,-3.5494,0;-3.7602,-2.2097,0;-1.956,-4.1554,0;1.0014,0,0;-3.338,3.7597,0;2.2646,1.2597,0;-4.8345,2.4212,0;-.3644,-3.4465,0;-3.1689,-1.4032,0;-2.3616,-3.2414,0;.5007,1.5426,0;-2.6072,.3316,0;-4.0386,.7949,0;-1.8046,2.8049,0;.3166,-1.7734,0;-1.7851,-.2422,0;-5.9121,2.1232,0;-5.2427,1.3803,0;-5.9488,1.4171,0;.6818,-3.0521,0;.5789,-4.0468,0;1.1277,-3.6009,0;-3.3569,-2.5053,0;-4.1634,-1.914,0;-4.0558,-2.6129,0;-2.4131,-4.3582,0;-1.7533,-4.6125,0;-1.499,-3.9527,0;-2.9656,4.0933,0;-3.8132,3.9154,0;2.6357,.9246,0;2.3692,1.7486,0;
Duplicates	CHEMBL108634
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108634.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108634.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108634.sdf