CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190575 (104516)

Formula C₁₀H₁₂N₂OS

MW 208.28

InChIKey AMEMLELAMQEAIA-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

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 2.05

logP 2.2821

PSA 73.99

MR 59.5107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.60349

PM7_Total_Energy_ev -2235.12481

PM7_Electronic_Energy_ev -13241.10756

PM7_Dipole_Debye 1.65175

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 225.19

PM7_COSMO_Volue_cubic_ang 244.68

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 3.126623096121848

OPENEYE_Name 6-~{tert}-butyl-3~{H}-thieno[3,2-d]pyrimidin-4-one

SMILES c1c2c(c(=O)[nH]cn2)sc1C(C)(C)C

Canonical_SMILES O=c1[nH]cnc2c1sc(c2)C(C)(C)C

InChI 1/C10H12N2OS/c1-10(2,3)7-4-6-8(14-7)9(13)12-5-11-6/h4-5H,1-3H3,(H,11,12,13)/f/h12H

InChI_3D 1S/C10H12N2OS/c1-10(2,3)7-4-6-8(14-7)9(13)12-5-11-6/h4-5H,1-3H3,(H,11,12,13)

AuxInfo 1/1/N:7,8,9,1,5,2,4,3,6,10,11,12,13,14/E:(1,2,3)/F:m/E:m/rA:26nCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:s1;d2;d1;;s3;;;;s4s7s8s9;s2d5;s5s6;d6;s3s4;s1;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;/rC:2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;;.868,1.5138,0;4.2857,1.5024,0;4.2859,-.4976,0;5.2858,.5024,0;4.2858,.5024,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;2.6938,1.3169,0;2.8483,-.788,0;-.4327,-.2506,0;3.7857,1.5023,0;4.7857,1.5024,0;4.2857,2.0024,0;4.7859,-.4976,0;3.7859,-.4977,0;4.2859,-.9976,0;5.2858,.0024,0;5.2858,1.0024,0;5.7858,.5024,0;-.4337,1.2545,0;

Duplicates ChEBI190575

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190575.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190575.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190575.sdf

Formula	C₁₀H₁₂N₂OS
MW	208.28
InChIKey	AMEMLELAMQEAIA-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
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	2.05
logP	2.2821
PSA	73.99
MR	59.5107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.60349
PM7_Total_Energy_ev	-2235.12481
PM7_Electronic_Energy_ev	-13241.10756
PM7_Dipole_Debye	1.65175
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	225.19
PM7_COSMO_Volue_cubic_ang	244.68
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	3.126623096121848
OPENEYE_Name	6-~{tert}-butyl-3~{H}-thieno[3,2-d]pyrimidin-4-one
SMILES	c1c2c(c(=O)[nH]cn2)sc1C(C)(C)C
Canonical_SMILES	O=c1[nH]cnc2c1sc(c2)C(C)(C)C
InChI	1/C10H12N2OS/c1-10(2,3)7-4-6-8(14-7)9(13)12-5-11-6/h4-5H,1-3H3,(H,11,12,13)/f/h12H
InChI_3D	1S/C10H12N2OS/c1-10(2,3)7-4-6-8(14-7)9(13)12-5-11-6/h4-5H,1-3H3,(H,11,12,13)
AuxInfo	1/1/N:7,8,9,1,5,2,4,3,6,10,11,12,13,14/E:(1,2,3)/F:m/E:m/rA:26nCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:s1;d2;d1;;s3;;;;s4s7s8s9;s2d5;s5s6;d6;s3s4;s1;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;/rC:2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;;.868,1.5138,0;4.2857,1.5024,0;4.2859,-.4976,0;5.2858,.5024,0;4.2858,.5024,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;2.6938,1.3169,0;2.8483,-.788,0;-.4327,-.2506,0;3.7857,1.5023,0;4.7857,1.5024,0;4.2857,2.0024,0;4.7859,-.4976,0;3.7859,-.4977,0;4.2859,-.9976,0;5.2858,.0024,0;5.2858,1.0024,0;5.7858,.5024,0;-.4337,1.2545,0;
Duplicates	ChEBI190575
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190575.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190575.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190575.sdf