CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194933 (108120)

Formula C₇H₆N₂OS

MW 166.2

InChIKey KJTYNZWEAIRZHT-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.293

PSA 73.99

MR 45.2067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.6743

PM7_Total_Energy_ev -1785.21655

PM7_Electronic_Energy_ev -8807.94213

PM7_Dipole_Debye 2.09259

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 178.02

PM7_COSMO_Volue_cubic_ang 179.72

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 3.2201047120418846

OPENEYE_Name 7-methyl-3~{H}-thieno[3,2-d]pyrimidin-4-one

SMILES c1c(c2c(s1)c(=O)[nH]cn2)C

Canonical_SMILES Cc1csc2c1nc[nH]c2=O

InChI 1/C7H6N2OS/c1-4-2-11-6-5(4)8-3-9-7(6)10/h2-3H,1H3,(H,8,9,10)/f/h9H

InChI_3D 1S/C7H6N2OS/c1-4-2-11-6-5(4)8-3-9-7(6)10/h2-3H,1H3,(H,8,9,10)

AuxInfo 1/1/N:7,1,5,2,3,4,6,8,9,10,11/F:m/rA:17nCCCCCCCNNOSHHHHHH/rB:d1;s2;d3;;s4;s2;s3d5;s5s6;d6;s1s4;s1;s5;s7;s7;s7;s9;/rC:3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;.868,1.5138,0;3.0028,-1.2636,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;2.6938,1.3169,0;3.7858,.5023,0;-.4327,-.2506,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-.4337,1.2545,0;

Duplicates ChEBI194933

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194933.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194933.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194933.sdf

Formula	C₇H₆N₂OS
MW	166.2
InChIKey	KJTYNZWEAIRZHT-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.293
PSA	73.99
MR	45.2067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.6743
PM7_Total_Energy_ev	-1785.21655
PM7_Electronic_Energy_ev	-8807.94213
PM7_Dipole_Debye	2.09259
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	178.02
PM7_COSMO_Volue_cubic_ang	179.72
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	3.2201047120418846
OPENEYE_Name	7-methyl-3~{H}-thieno[3,2-d]pyrimidin-4-one
SMILES	c1c(c2c(s1)c(=O)[nH]cn2)C
Canonical_SMILES	Cc1csc2c1nc[nH]c2=O
InChI	1/C7H6N2OS/c1-4-2-11-6-5(4)8-3-9-7(6)10/h2-3H,1H3,(H,8,9,10)/f/h9H
InChI_3D	1S/C7H6N2OS/c1-4-2-11-6-5(4)8-3-9-7(6)10/h2-3H,1H3,(H,8,9,10)
AuxInfo	1/1/N:7,1,5,2,3,4,6,8,9,10,11/F:m/rA:17nCCCCCCCNNOSHHHHHH/rB:d1;s2;d3;;s4;s2;s3d5;s5s6;d6;s1s4;s1;s5;s7;s7;s7;s9;/rC:3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;.868,1.5138,0;3.0028,-1.2636,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;2.6938,1.3169,0;3.7858,.5023,0;-.4327,-.2506,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-.4337,1.2545,0;
Duplicates	ChEBI194933
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194933.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194933.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194933.sdf