CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194373 (2536985)

Formula C₉H₁₀N₂OS

MW 194.25

InChIKey VZMZJPWPJZQKIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.1517

PSA 61.44

MR 55.697

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.65495

PM7_Total_Energy_ev -2083.89976

PM7_Electronic_Energy_ev -11697.53419

PM7_Dipole_Debye 4.38257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 215.43

PM7_COSMO_Volue_cubic_ang 225.56

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 3.2123881876637292

OPENEYE_Name 1-(6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-5-yl)prop-2-en-1-one

SMILES c1nc2c(s1)CN(CC2)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCc2c(C1)scn2

InChI 1/C9H10N2OS/c1-2-9(12)11-4-3-7-8(5-11)13-6-10-7/h2,6H,1,3-5H2

InChI_3D 1S/C9H10N2OS/c1-2-9(12)11-4-3-7-8(5-11)13-6-10-7/h2,6H,1,3-5H2

AuxInfo 1/0/N:4,5,7,9,8,1,2,3,6,10,11,12,13/rA:23nCCCCCCCCCNNOSHHHHHHHHHH/rB:;d2;;d4;s5;s2;s3;s7;d1s2;s6s8s9;d6;s1s3;s1;s4;s4;s5;s7;s7;s8;s8;s9;s9;/rC:3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;-2.5995,1.4981,0;-1.732,1.0007,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;;2.6938,-.3125,0;0,1.0058,0;-.8705,2.5032,0;2.6938,1.3169,0;3.7858,.5023,0;-3.0318,1.2468,0;-2.601,1.9981,0;-1.7306,.5007,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;

Duplicates CHEMBL5194373

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194373.sdf

Formula	C₉H₁₀N₂OS
MW	194.25
InChIKey	VZMZJPWPJZQKIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.1517
PSA	61.44
MR	55.697
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.65495
PM7_Total_Energy_ev	-2083.89976
PM7_Electronic_Energy_ev	-11697.53419
PM7_Dipole_Debye	4.38257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	215.43
PM7_COSMO_Volue_cubic_ang	225.56
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	3.2123881876637292
OPENEYE_Name	1-(6,7-dihydro-4~{H}-thiazolo[5,4-c]pyridin-5-yl)prop-2-en-1-one
SMILES	c1nc2c(s1)CN(CC2)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCc2c(C1)scn2
InChI	1/C9H10N2OS/c1-2-9(12)11-4-3-7-8(5-11)13-6-10-7/h2,6H,1,3-5H2
InChI_3D	1S/C9H10N2OS/c1-2-9(12)11-4-3-7-8(5-11)13-6-10-7/h2,6H,1,3-5H2
AuxInfo	1/0/N:4,5,7,9,8,1,2,3,6,10,11,12,13/rA:23nCCCCCCCCCNNOSHHHHHHHHHH/rB:;d2;;d4;s5;s2;s3;s7;d1s2;s6s8s9;d6;s1s3;s1;s4;s4;s5;s7;s7;s8;s8;s9;s9;/rC:3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;-2.5995,1.4981,0;-1.732,1.0007,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;;2.6938,-.3125,0;0,1.0058,0;-.8705,2.5032,0;2.6938,1.3169,0;3.7858,.5023,0;-3.0318,1.2468,0;-2.601,1.9981,0;-1.7306,.5007,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;
Duplicates	CHEMBL5194373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194373.sdf