CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104156 (4294)

Formula C₁₇H₁₉N₃O₂S

MW 329.42

InChIKey DJDVLAQLBAQKTR-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.6734

PSA 95.51

MR 94.4617

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.14457

PM7_Total_Energy_ev -3669.61296

PM7_Electronic_Energy_ev -28504.81155

PM7_Dipole_Debye 6.10438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.409

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 337.2

PM7_COSMO_Volue_cubic_ang 390.14

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.409

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 2.7496809533150257

OPENEYE_Name 7-ethyl-5-methoxy-2-(methylamino)-4-(3-pyridylmethyl)-1,3-benzothiazol-6-ol

SMILES c1cc(cnc1)Cc2c3c(c(c(c2OC)O)CC)sc(n3)NC

Canonical_SMILES COc1c(Cc2cccnc2)c2nc(sc2c(c1O)CC)NC

InChI 1/C17H19N3O2S/c1-4-11-14(21)15(22-3)12(8-10-6-5-7-19-9-10)13-16(11)23-17(18-2)20-13/h5-7,9,21H,4,8H2,1-3H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H19N3O2S/c1-4-11-14(21)15(22-3)12(8-10-6-5-7-19-9-10)13-16(11)23-17(18-2)20-13/h5-7,9,21H,4,8H2,1-3H3,(H,18,20)

AuxInfo 1/1/N:13,14,15,17,1,2,3,16,4,5,7,6,8,10,9,11,12,20,18,19,21,22,23/F:m/rA:42nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d6;s6;s7d9;d7s8;;;;;s5s6;s7s13;d3s4;s8d12;s12s14;s10;s9s15;s11s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s21;/rC:1.7359,-3.9995,0;1.732,-2.9995,0;.8658,-4.503,0;-.0031,-3.0012,0;.867,-2.4978,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;1.868,2.5138,0;4.7859,-.3636,0;-1.732,-.0025,0;.8675,-1.4978,0;.868,2.5138,0;-.0081,-4.0063,0;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;-.8653,-.5013,0;2.6938,1.3169,0;2.1695,-4.2485,0;2.1648,-2.7491,0;.8677,-5.003,0;-.4356,-2.7503,0;1.868,3.0138,0;1.868,2.0138,0;2.368,2.5138,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;.3675,-1.4975,0;1.3675,-1.4981,0;.868,3.0138,0;.368,2.5138,0;4.5358,.9354,0;-.869,2.0032,0;

Duplicates CHEMBL104156

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104156.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104156.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104156.sdf

Formula	C₁₇H₁₉N₃O₂S
MW	329.42
InChIKey	DJDVLAQLBAQKTR-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.6734
PSA	95.51
MR	94.4617
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.14457
PM7_Total_Energy_ev	-3669.61296
PM7_Electronic_Energy_ev	-28504.81155
PM7_Dipole_Debye	6.10438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.409
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	337.2
PM7_COSMO_Volue_cubic_ang	390.14
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.409
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	2.7496809533150257
OPENEYE_Name	7-ethyl-5-methoxy-2-(methylamino)-4-(3-pyridylmethyl)-1,3-benzothiazol-6-ol
SMILES	c1cc(cnc1)Cc2c3c(c(c(c2OC)O)CC)sc(n3)NC
Canonical_SMILES	COc1c(Cc2cccnc2)c2nc(sc2c(c1O)CC)NC
InChI	1/C17H19N3O2S/c1-4-11-14(21)15(22-3)12(8-10-6-5-7-19-9-10)13-16(11)23-17(18-2)20-13/h5-7,9,21H,4,8H2,1-3H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H19N3O2S/c1-4-11-14(21)15(22-3)12(8-10-6-5-7-19-9-10)13-16(11)23-17(18-2)20-13/h5-7,9,21H,4,8H2,1-3H3,(H,18,20)
AuxInfo	1/1/N:13,14,15,17,1,2,3,16,4,5,7,6,8,10,9,11,12,20,18,19,21,22,23/F:m/rA:42nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d6;s6;s7d9;d7s8;;;;;s5s6;s7s13;d3s4;s8d12;s12s14;s10;s9s15;s11s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s21;/rC:1.7359,-3.9995,0;1.732,-2.9995,0;.8658,-4.503,0;-.0031,-3.0012,0;.867,-2.4978,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;1.868,2.5138,0;4.7859,-.3636,0;-1.732,-.0025,0;.8675,-1.4978,0;.868,2.5138,0;-.0081,-4.0063,0;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;-.8653,-.5013,0;2.6938,1.3169,0;2.1695,-4.2485,0;2.1648,-2.7491,0;.8677,-5.003,0;-.4356,-2.7503,0;1.868,3.0138,0;1.868,2.0138,0;2.368,2.5138,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;.3675,-1.4975,0;1.3675,-1.4981,0;.868,3.0138,0;.368,2.5138,0;4.5358,.9354,0;-.869,2.0032,0;
Duplicates	CHEMBL104156
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104156.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104156.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104156.sdf