CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4732 (1908)

Formula C₁₆H₁₇N₃OS

MW 299.39

InChIKey IONAQTGMWFXHIX-HCKMINDGNA-N

Entry_Date 2023-11-01

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 2.87

logP 3.7192

PSA 86.28

MR 88.1287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.30327

PM7_Total_Energy_ev -3225.12771

PM7_Electronic_Energy_ev -23894.3298

PM7_Dipole_Debye 2.8094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.201

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 309.63

PM7_COSMO_Volue_cubic_ang 353.07

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 8.201

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -4.4635

PM7_Electronigativity_ev 4.4635

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 2.665261839464883

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

SMILES c1cc(cnc1)Cc2c(c(c(c3c2nc(s3)NC)C)O)C

Canonical_SMILES CNc1sc2c(n1)c(Cc1cccnc1)c(c(c2C)O)C

InChI 1/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)/f/h17H

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

AuxInfo 1/1/N:13,14,15,1,2,3,16,4,7,8,5,6,9,10,11,12,19,17,18,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;s6;s7d8;s8d9;;s7;s8;;s5s6;d3s4;s9d12;s12s15;s10;s11s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;/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;-1.5143,-.8772,0;.868,2.5138,0;4.7857,1.3684,0;.8675,-1.4978,0;-.0081,-4.0063,0;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;2.1695,-4.2485,0;2.1648,-2.7491,0;.8677,-5.003,0;-.4356,-2.7503,0;-1.2637,-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;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;.3675,-1.4975,0;1.3675,-1.4981,0;4.5358,.0694,0;-1.2998,1.252,0;

Duplicates ChEBI4732

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4732.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4732.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4732.sdf

Formula	C₁₆H₁₇N₃OS
MW	299.39
InChIKey	IONAQTGMWFXHIX-HCKMINDGNA-N
Entry_Date	2023-11-01
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	2.87
logP	3.7192
PSA	86.28
MR	88.1287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.30327
PM7_Total_Energy_ev	-3225.12771
PM7_Electronic_Energy_ev	-23894.3298
PM7_Dipole_Debye	2.8094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.201
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	309.63
PM7_COSMO_Volue_cubic_ang	353.07
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	8.201
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-4.4635
PM7_Electronigativity_ev	4.4635
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	2.665261839464883
OPENEYE_Name	5,7-dimethyl-2-(methylamino)-4-(3-pyridylmethyl)-1,3-benzothiazol-6-ol
SMILES	c1cc(cnc1)Cc2c(c(c(c3c2nc(s3)NC)C)O)C
Canonical_SMILES	CNc1sc2c(n1)c(Cc1cccnc1)c(c(c2C)O)C
InChI	1/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
AuxInfo	1/1/N:13,14,15,1,2,3,16,4,7,8,5,6,9,10,11,12,19,17,18,20,21/F:m/rA:38nCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;s6;s7d8;s8d9;;s7;s8;;s5s6;d3s4;s9d12;s12s15;s10;s11s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s20;/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;-1.5143,-.8772,0;.868,2.5138,0;4.7857,1.3684,0;.8675,-1.4978,0;-.0081,-4.0063,0;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;2.1695,-4.2485,0;2.1648,-2.7491,0;.8677,-5.003,0;-.4356,-2.7503,0;-1.2637,-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;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;.3675,-1.4975,0;1.3675,-1.4981,0;4.5358,.0694,0;-1.2998,1.252,0;
Duplicates	ChEBI4732
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4732.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4732.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4732.sdf