CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102243 (2397)

Formula C₁₆H₁₇N₃OS

MW 299.39

InChIKey CPOKLAZBYHVJKJ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

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 3.25

logP 4.0072

PSA 86.28

MR 88.1287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.08907

PM7_Total_Energy_ev -3225.22682

PM7_Electronic_Energy_ev -23216.02801

PM7_Dipole_Debye 1.78052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 316.31

PM7_COSMO_Volue_cubic_ang 354.45

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 2.657186256841543

OPENEYE_Name 4,5,7-trimethyl-2-(3-pyridylmethylamino)-1,3-benzothiazol-6-ol

SMILES c1cc(cnc1)CNc2nc3c(c(c(c(c3s2)C)O)C)C

Canonical_SMILES Cc1c(C)c2nc(sc2c(c1O)C)NCc1cccnc1

InChI 1/C16H17N3OS/c1-9-10(2)14(20)11(3)15-13(9)19-16(21-15)18-8-12-5-4-6-17-7-12/h4-7,20H,8H2,1-3H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H17N3OS/c1-9-10(2)14(20)11(3)15-13(9)19-16(21-15)18-8-12-5-4-6-17-7-12/h4-7,20H,8H2,1-3H3,(H,18,19)

AuxInfo 1/1/N:13,14,15,1,2,3,4,16,6,7,8,5,9,10,11,12,17,19,18,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;s6;s7d8;s8d9;;s6;s7;s8;s5;d3s4;s9d12;s12s16;s10;s11s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;/rC:5.2831,3.9695,0;4.7869,3.1012,0;6.2883,3.971,0;6.2909,2.236,0;5.2857,2.2345,0;.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;-1.5143,-.8772,0;.868,2.5138,0;4.7857,1.3684,0;6.7973,3.1043,0;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;5.0318,4.4017,0;4.2869,3.1005,0;6.5363,4.4051,0;6.5403,1.8026,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;-1.2998,1.252,0;

Duplicates CHEMBL102243

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102243.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102243.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102243.sdf

Formula	C₁₆H₁₇N₃OS
MW	299.39
InChIKey	CPOKLAZBYHVJKJ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
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	3.25
logP	4.0072
PSA	86.28
MR	88.1287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.08907
PM7_Total_Energy_ev	-3225.22682
PM7_Electronic_Energy_ev	-23216.02801
PM7_Dipole_Debye	1.78052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	316.31
PM7_COSMO_Volue_cubic_ang	354.45
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	2.657186256841543
OPENEYE_Name	4,5,7-trimethyl-2-(3-pyridylmethylamino)-1,3-benzothiazol-6-ol
SMILES	c1cc(cnc1)CNc2nc3c(c(c(c(c3s2)C)O)C)C
Canonical_SMILES	Cc1c(C)c2nc(sc2c(c1O)C)NCc1cccnc1
InChI	1/C16H17N3OS/c1-9-10(2)14(20)11(3)15-13(9)19-16(21-15)18-8-12-5-4-6-17-7-12/h4-7,20H,8H2,1-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H17N3OS/c1-9-10(2)14(20)11(3)15-13(9)19-16(21-15)18-8-12-5-4-6-17-7-12/h4-7,20H,8H2,1-3H3,(H,18,19)
AuxInfo	1/1/N:13,14,15,1,2,3,4,16,6,7,8,5,9,10,11,12,17,19,18,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;s6;s7d8;s8d9;;s6;s7;s8;s5;d3s4;s9d12;s12s16;s10;s11s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;/rC:5.2831,3.9695,0;4.7869,3.1012,0;6.2883,3.971,0;6.2909,2.236,0;5.2857,2.2345,0;.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;-1.5143,-.8772,0;.868,2.5138,0;4.7857,1.3684,0;6.7973,3.1043,0;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;5.0318,4.4017,0;4.2869,3.1005,0;6.5363,4.4051,0;6.5403,1.8026,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;-1.2998,1.252,0;
Duplicates	CHEMBL102243
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102243.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102243.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102243.sdf