CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195074 (108269)

Formula C₉H₈N₂OS

MW 192.24

InChIKey FDSDADPVFPJLAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

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 0.77

logP 1.6974

PSA 74.25

MR 51.4728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.30443

PM7_Total_Energy_ev -2056.80394

PM7_Electronic_Energy_ev -10765.64648

PM7_Dipole_Debye 2.07415

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 212.02

PM7_COSMO_Volue_cubic_ang 215.8

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -5.2565

PM7_Electronigativity_ev 5.2565

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 3.4577389876110622

OPENEYE_Name [2-(3-pyridyl)thiazol-4-yl]methanol

SMILES c1cc(cnc1)c2nc(cs2)CO

Canonical_SMILES OCc1csc(n1)c1cccnc1

InChI 1/C9H8N2OS/c12-5-8-6-13-9(11-8)7-2-1-3-10-4-7/h1-4,6,12H,5H2

InChI_3D 1S/C9H8N2OS/c12-5-8-6-13-9(11-8)7-2-1-3-10-4-7/h1-4,6,12H,5H2

AuxInfo 1/0/N:1,2,3,4,9,5,6,7,8,10,11,12,13/rA:21nCCCCCCCCCNNOSHHHHHHHH/rB:d1;s1;;;s2d4;d5;s6;s7;d3s4;s7d8;s9;s5s8;s1;s2;s3;s4;s5;s9;s9;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.8164,-1.2075,0;.8675,.4975,0;3.3188,-.3428,0;1.7328,-.0038,0;4.3135,-.2397,0;0,2.0104,0;2.6488,.4014,0;5.3081,-.1367,0;1.8373,-1.0028,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0199,-1.6642,0;4.2619,.2576,0;4.365,-.7371,0;5.5122,.3198,0;

Duplicates ChEBI195074

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195074.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195074.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195074.sdf

Formula	C₉H₈N₂OS
MW	192.24
InChIKey	FDSDADPVFPJLAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
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	0.77
logP	1.6974
PSA	74.25
MR	51.4728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.30443
PM7_Total_Energy_ev	-2056.80394
PM7_Electronic_Energy_ev	-10765.64648
PM7_Dipole_Debye	2.07415
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	212.02
PM7_COSMO_Volue_cubic_ang	215.8
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-5.2565
PM7_Electronigativity_ev	5.2565
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	3.4577389876110622
OPENEYE_Name	[2-(3-pyridyl)thiazol-4-yl]methanol
SMILES	c1cc(cnc1)c2nc(cs2)CO
Canonical_SMILES	OCc1csc(n1)c1cccnc1
InChI	1/C9H8N2OS/c12-5-8-6-13-9(11-8)7-2-1-3-10-4-7/h1-4,6,12H,5H2
InChI_3D	1S/C9H8N2OS/c12-5-8-6-13-9(11-8)7-2-1-3-10-4-7/h1-4,6,12H,5H2
AuxInfo	1/0/N:1,2,3,4,9,5,6,7,8,10,11,12,13/rA:21nCCCCCCCCCNNOSHHHHHHHH/rB:d1;s1;;;s2d4;d5;s6;s7;d3s4;s7d8;s9;s5s8;s1;s2;s3;s4;s5;s9;s9;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.8164,-1.2075,0;.8675,.4975,0;3.3188,-.3428,0;1.7328,-.0038,0;4.3135,-.2397,0;0,2.0104,0;2.6488,.4014,0;5.3081,-.1367,0;1.8373,-1.0028,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0199,-1.6642,0;4.2619,.2576,0;4.365,-.7371,0;5.5122,.3198,0;
Duplicates	ChEBI195074
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195074.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195074.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195074.sdf