CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195116 (108309)

Formula C₁₀H₉NOS

MW 191.25

InChIKey QOLUYHARONOGNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.3024

PSA 61.36

MR 53.6778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.19822

PM7_Total_Energy_ev -2007.08779

PM7_Electronic_Energy_ev -10677.66161

PM7_Dipole_Debye 3.26282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 215.16

PM7_COSMO_Volue_cubic_ang 220.49

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 3.2140084556080577

OPENEYE_Name (4-thiazol-2-ylphenyl)methanol

SMILES c1cc(ccc1c2nccs2)CO

Canonical_SMILES OCc1ccc(cc1)c1nccs1

InChI 1/C10H9NOS/c12-7-8-1-3-9(4-2-8)10-11-5-6-13-10/h1-6,12H,7H2

InChI_3D 1S/C10H9NOS/c12-7-8-1-3-9(4-2-8)10-11-5-6-13-10/h1-6,12H,7H2

AuxInfo 1/0/N:3,4,1,2,5,6,10,8,7,9,11,12,13/E:(1,2)(3,4)/rA:22nCCCCCCCCCCNOSHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;s8;s5d9;s10;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s12;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;;-.3065,.9519,0;2.2646,1.2597,0;4.1774,1.8784,0;1.3131,.9519,0;5.1289,2.1861,0;1.0014,0,0;6.0803,2.4939,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.2944,-.4041,0;-.7821,1.1062,0;4.975,2.6619,0;5.2827,1.7104,0;6.1849,2.9828,0;

Duplicates ChEBI195116

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195116.sdf

Formula	C₁₀H₉NOS
MW	191.25
InChIKey	QOLUYHARONOGNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.3024
PSA	61.36
MR	53.6778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.19822
PM7_Total_Energy_ev	-2007.08779
PM7_Electronic_Energy_ev	-10677.66161
PM7_Dipole_Debye	3.26282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	215.16
PM7_COSMO_Volue_cubic_ang	220.49
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	3.2140084556080577
OPENEYE_Name	(4-thiazol-2-ylphenyl)methanol
SMILES	c1cc(ccc1c2nccs2)CO
Canonical_SMILES	OCc1ccc(cc1)c1nccs1
InChI	1/C10H9NOS/c12-7-8-1-3-9(4-2-8)10-11-5-6-13-10/h1-6,12H,7H2
InChI_3D	1S/C10H9NOS/c12-7-8-1-3-9(4-2-8)10-11-5-6-13-10/h1-6,12H,7H2
AuxInfo	1/0/N:3,4,1,2,5,6,10,8,7,9,11,12,13/E:(1,2)(3,4)/rA:22nCCCCCCCCCCNOSHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s7;s8;s5d9;s10;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s12;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;;-.3065,.9519,0;2.2646,1.2597,0;4.1774,1.8784,0;1.3131,.9519,0;5.1289,2.1861,0;1.0014,0,0;6.0803,2.4939,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.2944,-.4041,0;-.7821,1.1062,0;4.975,2.6619,0;5.2827,1.7104,0;6.1849,2.9828,0;
Duplicates	ChEBI195116
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195116.sdf