CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105386 (5588)

Formula C₁₇H₁₉N₃OS

MW 313.42

InChIKey GVICCSAPBVEDOP-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 16.05891

PM7_Total_Energy_ev -3375.12995

PM7_Electronic_Energy_ev -25448.94574

PM7_Dipole_Debye 2.3458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.211

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 332.24

PM7_COSMO_Volue_cubic_ang 373.43

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.211

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 2.6534028

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

SMILES c1cc(cnc1)Cc2c(c(c(c3c2sc(n3)NCC)C)C)O

Canonical_SMILES CCNc1nc2c(s1)c(Cc1cccnc1)c(c(c2C)C)O

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

AuxInfo 1/1/N:15,13,14,17,1,2,3,16,4,6,7,5,8,9,10,11,12,18,20,19,21,22/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;s6;s7d8;s8d9;;s6;s7;;s5s8;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:-.0017,5.0151,0;.0027,4.0151,0;.8681,5.519,0;1.7378,4.0177,0;.868,3.5138,0;.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;5.2859,-1.2296,0;.868,2.5138,0;4.7859,-.3636,0;1.7423,5.0228,0;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;-.4354,5.2638,0;-.43,3.7644,0;.8659,6.019,0;2.1704,3.767,0;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;4.8529,-1.4797,0;5.7189,-.9796,0;5.5359,-1.6626,0;1.368,2.5138,0;.368,2.5138,0;5.2188,-.1136,0;4.3529,-.6137,0;4.5358,.9354,0;-1.2998,1.252,0;

Duplicates CHEMBL105386

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105386.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105386.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105386.sdf

Formula	C₁₇H₁₉N₃OS
MW	313.42
InChIKey	GVICCSAPBVEDOP-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	16.05891
PM7_Total_Energy_ev	-3375.12995
PM7_Electronic_Energy_ev	-25448.94574
PM7_Dipole_Debye	2.3458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.211
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	332.24
PM7_COSMO_Volue_cubic_ang	373.43
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.211
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	2.6534028
OPENEYE_Name	2-(ethylamino)-4,5-dimethyl-7-(3-pyridylmethyl)-1,3-benzothiazol-6-ol
SMILES	c1cc(cnc1)Cc2c(c(c(c3c2sc(n3)NCC)C)C)O
Canonical_SMILES	CCNc1nc2c(s1)c(Cc1cccnc1)c(c(c2C)C)O
InChI	1/C17H19N3OS/c1-4-19-17-20-14-10(2)11(3)15(21)13(16(14)22-17)8-12-6-5-7-18-9-12/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)11(3)15(21)13(16(14)22-17)8-12-6-5-7-18-9-12/h5-7,9,21H,4,8H2,1-3H3,(H,19,20)
AuxInfo	1/1/N:15,13,14,17,1,2,3,16,4,6,7,5,8,9,10,11,12,18,20,19,21,22/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;s6;s7d8;s8d9;;s6;s7;;s5s8;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:-.0017,5.0151,0;.0027,4.0151,0;.8681,5.519,0;1.7378,4.0177,0;.868,3.5138,0;.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;5.2859,-1.2296,0;.868,2.5138,0;4.7859,-.3636,0;1.7423,5.0228,0;2.6938,-.3125,0;4.2858,.5024,0;-.8675,1.5032,0;2.6938,1.3169,0;-.4354,5.2638,0;-.43,3.7644,0;.8659,6.019,0;2.1704,3.767,0;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;4.8529,-1.4797,0;5.7189,-.9796,0;5.5359,-1.6626,0;1.368,2.5138,0;.368,2.5138,0;5.2188,-.1136,0;4.3529,-.6137,0;4.5358,.9354,0;-1.2998,1.252,0;
Duplicates	CHEMBL105386
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105386.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105386.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105386.sdf