CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194856 (108042)

Formula C₁₂H₁₀N₂OS

MW 230.28

InChIKey TZZWRROOAZYIBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

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 2.53

logP 2.90218

PSA 74.15

MR 62.774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.40885

PM7_Total_Energy_ev -2451.90148

PM7_Electronic_Energy_ev -13983.8314

PM7_Dipole_Debye 6.31811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 264.86

PM7_COSMO_Volue_cubic_ang 272

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 3.183110697974002

OPENEYE_Name 4-[(2-methylthiazol-4-yl)methoxy]benzonitrile

SMILES C(#N)c1ccc(cc1)OCc2csc(n2)C

Canonical_SMILES N#Cc1ccc(cc1)OCc1csc(n1)C

InChI 1/C12H10N2OS/c1-9-14-11(8-16-9)7-15-12-4-2-10(6-13)3-5-12/h2-5,8H,7H2,1H3

InChI_3D 1S/C12H10N2OS/c1-9-14-11(8-16-9)7-15-12-4-2-10(6-13)3-5-12/h2-5,8H,7H2,1H3

AuxInfo 1/0/N:11,2,3,4,5,1,12,6,10,7,9,8,13,14,15,16/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCNNOSHHHHHHHHHH/rB:;;d2;s3;;s1s2d3;s4d5;d6;;s10;s9;t1;s9d10;s8s12;s6s10;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;/rC:-5.1656,-1.192,0;-3.5847,-.4879,0;-3.7683,-2.2131,0;-2.5851,-.5943,0;-2.7688,-2.3195,0;-.3065,.9519,0;-4.1712,-1.2978,0;-2.1721,-1.5106,0;;1.3131,.9519,0;2.2646,1.2597,0;-.5889,-.8082,0;-6.16,-1.0861,0;1.0014,0,0;-1.1777,-1.6165,0;.5007,1.5426,0;-3.7881,-.0311,0;-4.0633,-2.6168,0;-2.2919,-.1893,0;-2.5674,-2.7772,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.1847,-1.1027,0;-.993,-.5138,0;

Duplicates ChEBI194856

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194856.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194856.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194856.sdf

Formula	C₁₂H₁₀N₂OS
MW	230.28
InChIKey	TZZWRROOAZYIBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
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	2.53
logP	2.90218
PSA	74.15
MR	62.774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.40885
PM7_Total_Energy_ev	-2451.90148
PM7_Electronic_Energy_ev	-13983.8314
PM7_Dipole_Debye	6.31811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	264.86
PM7_COSMO_Volue_cubic_ang	272
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	3.183110697974002
OPENEYE_Name	4-[(2-methylthiazol-4-yl)methoxy]benzonitrile
SMILES	C(#N)c1ccc(cc1)OCc2csc(n2)C
Canonical_SMILES	N#Cc1ccc(cc1)OCc1csc(n1)C
InChI	1/C12H10N2OS/c1-9-14-11(8-16-9)7-15-12-4-2-10(6-13)3-5-12/h2-5,8H,7H2,1H3
InChI_3D	1S/C12H10N2OS/c1-9-14-11(8-16-9)7-15-12-4-2-10(6-13)3-5-12/h2-5,8H,7H2,1H3
AuxInfo	1/0/N:11,2,3,4,5,1,12,6,10,7,9,8,13,14,15,16/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCNNOSHHHHHHHHHH/rB:;;d2;s3;;s1s2d3;s4d5;d6;;s10;s9;t1;s9d10;s8s12;s6s10;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;/rC:-5.1656,-1.192,0;-3.5847,-.4879,0;-3.7683,-2.2131,0;-2.5851,-.5943,0;-2.7688,-2.3195,0;-.3065,.9519,0;-4.1712,-1.2978,0;-2.1721,-1.5106,0;;1.3131,.9519,0;2.2646,1.2597,0;-.5889,-.8082,0;-6.16,-1.0861,0;1.0014,0,0;-1.1777,-1.6165,0;.5007,1.5426,0;-3.7881,-.0311,0;-4.0633,-2.6168,0;-2.2919,-.1893,0;-2.5674,-2.7772,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.1847,-1.1027,0;-.993,-.5138,0;
Duplicates	ChEBI194856
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194856.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194856.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194856.sdf