CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194883 (108072)

Formula C₁₀H₁₀N₂OS

MW 206.26

InChIKey WSBUFMYJALKFHJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 2.0058

PSA 74.25

MR 56.4388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.78502

PM7_Total_Energy_ev -2206.94674

PM7_Electronic_Energy_ev -12341.66414

PM7_Dipole_Debye 4.82219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 227.11

PM7_COSMO_Volue_cubic_ang 236.49

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -5.2925

PM7_Electronigativity_ev 5.2925

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 3.5264454551177136

OPENEYE_Name [4-methyl-2-(4-pyridyl)thiazol-5-yl]methanol

SMILES c1cnccc1c2nc(c(s2)CO)C

Canonical_SMILES OCc1sc(nc1C)c1ccncc1

InChI 1/C10H10N2OS/c1-7-9(6-13)14-10(12-7)8-2-4-11-5-3-8/h2-5,13H,6H2,1H3

InChI_3D 1S/C10H10N2OS/c1-7-9(6-13)14-10(12-7)8-2-4-11-5-3-8/h2-5,13H,6H2,1H3

AuxInfo 1/0/N:9,1,2,3,4,10,6,5,7,8,11,12,13,14/E:(2,3)(4,5)/rA:24nCCCCCCCCCCNNOSHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s5;s6;s7;s3d4;s6d8;s10;s7s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.5016,-2.5423,0;.4984,-2.541,0;0,-1,0;-1.0894,-3.3513,0;1.0848,-3.351,0;0,2.0104,0;-.8098,-1.5895,0;1.6712,-4.161,0;.8121,-1.5912,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4939,-3.0574,0;-.6849,-3.6452,0;-1.3833,-3.7558,0;.6798,-3.6442,0;1.4898,-3.0578,0;1.4671,-4.6175,0;

Duplicates ChEBI194883

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194883.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194883.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194883.sdf

Formula	C₁₀H₁₀N₂OS
MW	206.26
InChIKey	WSBUFMYJALKFHJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	2.0058
PSA	74.25
MR	56.4388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.78502
PM7_Total_Energy_ev	-2206.94674
PM7_Electronic_Energy_ev	-12341.66414
PM7_Dipole_Debye	4.82219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	227.11
PM7_COSMO_Volue_cubic_ang	236.49
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-5.2925
PM7_Electronigativity_ev	5.2925
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	3.5264454551177136
OPENEYE_Name	[4-methyl-2-(4-pyridyl)thiazol-5-yl]methanol
SMILES	c1cnccc1c2nc(c(s2)CO)C
Canonical_SMILES	OCc1sc(nc1C)c1ccncc1
InChI	1/C10H10N2OS/c1-7-9(6-13)14-10(12-7)8-2-4-11-5-3-8/h2-5,13H,6H2,1H3
InChI_3D	1S/C10H10N2OS/c1-7-9(6-13)14-10(12-7)8-2-4-11-5-3-8/h2-5,13H,6H2,1H3
AuxInfo	1/0/N:9,1,2,3,4,10,6,5,7,8,11,12,13,14/E:(2,3)(4,5)/rA:24nCCCCCCCCCCNNOSHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s5;s6;s7;s3d4;s6d8;s10;s7s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.5016,-2.5423,0;.4984,-2.541,0;0,-1,0;-1.0894,-3.3513,0;1.0848,-3.351,0;0,2.0104,0;-.8098,-1.5895,0;1.6712,-4.161,0;.8121,-1.5912,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4939,-3.0574,0;-.6849,-3.6452,0;-1.3833,-3.7558,0;.6798,-3.6442,0;1.4898,-3.0578,0;1.4671,-4.6175,0;
Duplicates	ChEBI194883
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194883.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194883.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194883.sdf