CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186109_s0_p0 (2527939)

Formula C₁₀H₁₂N₂OS

MW 208.28

InChIKey WAICHRCMCQSSEP-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.804

PSA 69.92

MR 64.6797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.07938

PM7_Total_Energy_ev -2234.3708

PM7_Electronic_Energy_ev -12880.73804

PM7_Dipole_Debye 3.55385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 232.76

PM7_COSMO_Volue_cubic_ang 242.25

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 3.018997044302975

OPENEYE_Name 3-[[(5~{S})-5-methyl-4,5-dihydrothiazol-2-yl]amino]phenol

SMILES c1cc(cc(c1)O)NC2=NCC(S2)C

Canonical_SMILES C[C@H]1CN=C(S1)Nc1cccc(c1)O

InChI 1/C10H12N2OS/c1-7-6-11-10(14-7)12-8-3-2-4-9(13)5-8/h2-5,7,13H,6H2,1H3,(H,11,12)/f/h12H

InChI_3D 1S/C10H12N2OS/c1-7-6-11-10(14-7)12-8-3-2-4-9(13)5-8/h2-5,7,13H,6H2,1H3,(H,11,12)/t7-/m0/s1

AuxInfo 1/1/N:10,1,2,3,4,8,9,5,6,7,11,12,13,14/F:m/rA:26cCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s9;d7s8;s5s7;s6;s7s9;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s12;s13;/rC:4.704,.229,0;3.9588,.8959,0;4.4951,-.7542,0;2.798,-.3937,0;3.0068,.5895,0;3.541,-1.0706,0;1.3131,.9519,0;;-.3065,.9519,0;-.8077,1.8172,0;1.0014,0,0;2.2646,1.2597,0;3.3332,-2.0488,0;.5007,1.5426,0;5.1792,.3843,0;4.0627,1.385,0;4.8677,-1.0877,0;2.322,-.5469,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;2.3692,1.7486,0;3.7048,-2.3833,0;

Duplicates CHEMBL5186109_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186109_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186109_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186109_s0_p0.sdf

Formula	C₁₀H₁₂N₂OS
MW	208.28
InChIKey	WAICHRCMCQSSEP-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.804
PSA	69.92
MR	64.6797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.07938
PM7_Total_Energy_ev	-2234.3708
PM7_Electronic_Energy_ev	-12880.73804
PM7_Dipole_Debye	3.55385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	232.76
PM7_COSMO_Volue_cubic_ang	242.25
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	3.018997044302975
OPENEYE_Name	3-[[(5~{S})-5-methyl-4,5-dihydrothiazol-2-yl]amino]phenol
SMILES	c1cc(cc(c1)O)NC2=NCC(S2)C
Canonical_SMILES	C[C@H]1CN=C(S1)Nc1cccc(c1)O
InChI	1/C10H12N2OS/c1-7-6-11-10(14-7)12-8-3-2-4-9(13)5-8/h2-5,7,13H,6H2,1H3,(H,11,12)/f/h12H
InChI_3D	1S/C10H12N2OS/c1-7-6-11-10(14-7)12-8-3-2-4-9(13)5-8/h2-5,7,13H,6H2,1H3,(H,11,12)/t7-/m0/s1
AuxInfo	1/1/N:10,1,2,3,4,8,9,5,6,7,11,12,13,14/F:m/rA:26cCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s9;d7s8;s5s7;s6;s7s9;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;s12;s13;/rC:4.704,.229,0;3.9588,.8959,0;4.4951,-.7542,0;2.798,-.3937,0;3.0068,.5895,0;3.541,-1.0706,0;1.3131,.9519,0;;-.3065,.9519,0;-.8077,1.8172,0;1.0014,0,0;2.2646,1.2597,0;3.3332,-2.0488,0;.5007,1.5426,0;5.1792,.3843,0;4.0627,1.385,0;4.8677,-1.0877,0;2.322,-.5469,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;2.3692,1.7486,0;3.7048,-2.3833,0;
Duplicates	CHEMBL5186109_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186109_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186109_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186109_s0_p0.sdf