CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105587 (5786)

Formula C₁₇H₁₉N₃OS

MW 313.42

InChIKey JRQGTFOVYZJVQO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.1093

PSA 86.28

MR 92.9357

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.05747

PM7_Total_Energy_ev -3375.15869

PM7_Electronic_Energy_ev -25387.00799

PM7_Dipole_Debye 4.27482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.14

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 331.95

PM7_COSMO_Volue_cubic_ang 372.42

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 8.14

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -4.423

PM7_Electronigativity_ev 4.423

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 2.6315481571159536

OPENEYE_Name 2-(ethylamino)-4,7-dimethyl-5-(3-pyridylmethyl)-1,3-benzothiazol-6-ol

SMILES c1cc(cnc1)Cc2c(c3c(c(c2O)C)sc(n3)NCC)C

Canonical_SMILES CCNc1sc2c(n1)c(C)c(c(c2C)O)Cc1cccnc1

InChI 1/C17H19N3OS/c1-4-19-17-20-14-10(2)13(8-12-6-5-7-18-9-12)15(21)11(3)16(14)22-17/h5-7,9,21H,4,8H2,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H19N3OS/c1-4-19-17-20-14-10(2)13(8-12-6-5-7-18-9-12)15(21)11(3)16(14)22-17/h5-7,9,21H,4,8H2,1-3H3,(H,19,20)

AuxInfo 1/1/N:15,13,14,17,1,2,3,16,4,6,8,5,7,9,10,11,12,18,20,19,21,22/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;s6;s7d8;s8d9;;s6;s8;;s5s7;s15;d3s4;s9d12;s12s17;s10;s11s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s21;/rC:-2.5937,-2.5076,0;-1.7306,-2.0025,0;-3.4657,-2.0075,0;-2.6026,-.5024,0;-1.7306,-1.0025,0;.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;.8675,-1.4978,0;.868,2.5138,0;5.2859,-1.2296,0;-.8653,-.5013,0;4.7859,-.3636,0;-3.4746,-1.0024,0;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;-2.5916,-3.0076,0;-1.2969,-2.2513,0;-3.8973,-2.26,0;-2.6026,-.0024,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;4.8529,-1.4797,0;5.7189,-.9796,0;5.5359,-1.6626,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.2188,-.1136,0;4.3529,-.6137,0;4.5358,.9354,0;-1.2998,1.252,0;

Duplicates CHEMBL105587

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105587.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105587.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105587.sdf

Formula	C₁₇H₁₉N₃OS
MW	313.42
InChIKey	JRQGTFOVYZJVQO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.1093
PSA	86.28
MR	92.9357
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.05747
PM7_Total_Energy_ev	-3375.15869
PM7_Electronic_Energy_ev	-25387.00799
PM7_Dipole_Debye	4.27482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.14
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	331.95
PM7_COSMO_Volue_cubic_ang	372.42
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	8.14
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-4.423
PM7_Electronigativity_ev	4.423
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	2.6315481571159536
OPENEYE_Name	2-(ethylamino)-4,7-dimethyl-5-(3-pyridylmethyl)-1,3-benzothiazol-6-ol
SMILES	c1cc(cnc1)Cc2c(c3c(c(c2O)C)sc(n3)NCC)C
Canonical_SMILES	CCNc1sc2c(n1)c(C)c(c(c2C)O)Cc1cccnc1
InChI	1/C17H19N3OS/c1-4-19-17-20-14-10(2)13(8-12-6-5-7-18-9-12)15(21)11(3)16(14)22-17/h5-7,9,21H,4,8H2,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H19N3OS/c1-4-19-17-20-14-10(2)13(8-12-6-5-7-18-9-12)15(21)11(3)16(14)22-17/h5-7,9,21H,4,8H2,1-3H3,(H,19,20)
AuxInfo	1/1/N:15,13,14,17,1,2,3,16,4,6,8,5,7,9,10,11,12,18,20,19,21,22/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;s6;s7d8;s8d9;;s6;s8;;s5s7;s15;d3s4;s9d12;s12s17;s10;s11s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s21;/rC:-2.5937,-2.5076,0;-1.7306,-2.0025,0;-3.4657,-2.0075,0;-2.6026,-.5024,0;-1.7306,-1.0025,0;.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;.8675,-1.4978,0;.868,2.5138,0;5.2859,-1.2296,0;-.8653,-.5013,0;4.7859,-.3636,0;-3.4746,-1.0024,0;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;-2.5916,-3.0076,0;-1.2969,-2.2513,0;-3.8973,-2.26,0;-2.6026,-.0024,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;4.8529,-1.4797,0;5.7189,-.9796,0;5.5359,-1.6626,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.2188,-.1136,0;4.3529,-.6137,0;4.5358,.9354,0;-1.2998,1.252,0;
Duplicates	CHEMBL105587
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105587.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105587.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105587.sdf