CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106206 (6522)

Formula C₁₄H₁₉N₃O₂S₂

MW 325.44

InChIKey IOVMZSXGLGLOEK-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.9333

PSA 119

MR 87.3582

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.28137

PM7_Total_Energy_ev -3477.74347

PM7_Electronic_Energy_ev -26380.21285

PM7_Dipole_Debye 4.6

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 311.98

PM7_COSMO_Volue_cubic_ang 385.64

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 3.082340458570107

OPENEYE_Name 1-hydroxy-3-[2-[(6-isopropyl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-methyl-urea

SMILES c1cc2c(cc1C(C)C)sc(n2)SCCNC(=O)N(C)O

Canonical_SMILES O=C(N(O)C)NCCSc1nc2c(s1)cc(cc2)C(C)C

InChI 1/C14H19N3O2S2/c1-9(2)10-4-5-11-12(8-10)21-14(16-11)20-7-6-15-13(18)17(3)19/h4-5,8-9,19H,6-7H2,1-3H3,(H,15,18)/f/h15H

InChI_3D 1S/C14H19N3O2S2/c1-9(2)10-4-5-11-12(8-10)21-14(16-11)20-7-6-15-13(18)17(3)19/h4-5,8-9,19H,6-7H2,1-3H3,(H,15,18)

AuxInfo 1/1/N:9,10,11,1,2,12,13,3,14,4,5,6,8,7,16,15,17,18,19,21,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s12;s4s9s10;s5d7;s8s12;s8s11;d8;s17;s6s7;s7s13;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s19;/rC:;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.7856,3.1006,0;-2.0156,1.0088,0;-1.0207,2.7438,0;6.7855,4.8326,0;5.2857,2.2345,0;4.7857,1.3684,0;-1.5181,1.8763,0;2.6938,-.3125,0;5.7856,3.1005,0;7.2856,3.9666,0;7.2857,2.2346,0;8.2856,3.9667,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-2.4493,1.2575,0;-1.5818,.7601,0;-2.2643,.5751,0;-1.4544,2.9925,0;-.5869,2.4951,0;-.772,3.1776,0;6.3525,4.5826,0;7.2185,5.0827,0;6.5355,5.2656,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;-1.9519,2.125,0;5.5356,3.5335,0;8.5356,4.3997,0;

Duplicates CHEMBL106206

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106206.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106206.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106206.sdf

Formula	C₁₄H₁₉N₃O₂S₂
MW	325.44
InChIKey	IOVMZSXGLGLOEK-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.9333
PSA	119
MR	87.3582
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.28137
PM7_Total_Energy_ev	-3477.74347
PM7_Electronic_Energy_ev	-26380.21285
PM7_Dipole_Debye	4.6
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	311.98
PM7_COSMO_Volue_cubic_ang	385.64
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	3.082340458570107
OPENEYE_Name	1-hydroxy-3-[2-[(6-isopropyl-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-methyl-urea
SMILES	c1cc2c(cc1C(C)C)sc(n2)SCCNC(=O)N(C)O
Canonical_SMILES	O=C(N(O)C)NCCSc1nc2c(s1)cc(cc2)C(C)C
InChI	1/C14H19N3O2S2/c1-9(2)10-4-5-11-12(8-10)21-14(16-11)20-7-6-15-13(18)17(3)19/h4-5,8-9,19H,6-7H2,1-3H3,(H,15,18)/f/h15H
InChI_3D	1S/C14H19N3O2S2/c1-9(2)10-4-5-11-12(8-10)21-14(16-11)20-7-6-15-13(18)17(3)19/h4-5,8-9,19H,6-7H2,1-3H3,(H,15,18)
AuxInfo	1/1/N:9,10,11,1,2,12,13,3,14,4,5,6,8,7,16,15,17,18,19,21,20/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s12;s4s9s10;s5d7;s8s12;s8s11;d8;s17;s6s7;s7s13;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s19;/rC:;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.7856,3.1006,0;-2.0156,1.0088,0;-1.0207,2.7438,0;6.7855,4.8326,0;5.2857,2.2345,0;4.7857,1.3684,0;-1.5181,1.8763,0;2.6938,-.3125,0;5.7856,3.1005,0;7.2856,3.9666,0;7.2857,2.2346,0;8.2856,3.9667,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-2.4493,1.2575,0;-1.5818,.7601,0;-2.2643,.5751,0;-1.4544,2.9925,0;-.5869,2.4951,0;-.772,3.1776,0;6.3525,4.5826,0;7.2185,5.0827,0;6.5355,5.2656,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;-1.9519,2.125,0;5.5356,3.5335,0;8.5356,4.3997,0;
Duplicates	CHEMBL106206
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106206.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106206.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106206.sdf