CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183327 (98141)

Formula C₁₆H₁₄N₂O₂S

MW 298.36

InChIKey AMLDTLOMGKPZBE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.58958

PSA 88.28

MR 80.5695

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.00599

PM7_Total_Energy_ev -3293.14241

PM7_Electronic_Energy_ev -22768.5544

PM7_Dipole_Debye 6.61641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -1.337

PM7_COSMO_Area_square_ang 322.72

PM7_COSMO_Volue_cubic_ang 355.21

PM7_Electron_Affinity_ev 1.337

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.4652009778012687

OPENEYE_Name ethyl 3-cyano-6-methyl-2-phenylsulfanyl-pyridine-4-carboxylate

SMILES C(#N)c1c(cc(nc1Sc2ccccc2)C)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cc(C)nc(c1C#N)Sc1ccccc1

InChI 1/C16H14N2O2S/c1-3-20-16(19)13-9-11(2)18-15(14(13)10-17)21-12-7-5-4-6-8-12/h4-9H,3H2,1-2H3

InChI_3D 1S/C16H14N2O2S/c1-3-20-16(19)13-9-11(2)18-15(14(13)10-17)21-12-7-5-4-6-8-12/h4-9H,3H2,1-2H3

AuxInfo 1/0/N:15,14,16,2,3,4,5,6,7,1,11,10,9,8,12,13,17,18,19,20,21/E:(5,6)(7,8)/rA:35nCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s1;d7s8;d5s6;s7;d8;s9;s11;;s15;t1;d11s12;d13;s13s16;s10s12;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;/rC:1.7328,-.0038,0;1.7439,5.0105,0;.8749,4.5156,0;2.6099,4.5105,0;.8719,3.5104,0;2.6069,3.5053,0;-.8675,.4975,0;.8675,.4975,0;;1.7379,3.0001,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;.866,-3.5,0;.866,-2.5,0;2.5981,-.505,0;0,2.0104,0;-.866,-1.5,0;.866,-1.5,0;1.735,2.0001,0;1.7454,5.5105,0;.443,4.7675,0;3.0433,4.7598,0;.4375,3.263,0;3.04,3.2553,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;.366,-2.5,0;1.366,-2.5,0;

Duplicates ChEBI183327

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183327.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183327.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183327.sdf

Formula	C₁₆H₁₄N₂O₂S
MW	298.36
InChIKey	AMLDTLOMGKPZBE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.58958
PSA	88.28
MR	80.5695
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.00599
PM7_Total_Energy_ev	-3293.14241
PM7_Electronic_Energy_ev	-22768.5544
PM7_Dipole_Debye	6.61641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-1.337
PM7_COSMO_Area_square_ang	322.72
PM7_COSMO_Volue_cubic_ang	355.21
PM7_Electron_Affinity_ev	1.337
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.4652009778012687
OPENEYE_Name	ethyl 3-cyano-6-methyl-2-phenylsulfanyl-pyridine-4-carboxylate
SMILES	C(#N)c1c(cc(nc1Sc2ccccc2)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cc(C)nc(c1C#N)Sc1ccccc1
InChI	1/C16H14N2O2S/c1-3-20-16(19)13-9-11(2)18-15(14(13)10-17)21-12-7-5-4-6-8-12/h4-9H,3H2,1-2H3
InChI_3D	1S/C16H14N2O2S/c1-3-20-16(19)13-9-11(2)18-15(14(13)10-17)21-12-7-5-4-6-8-12/h4-9H,3H2,1-2H3
AuxInfo	1/0/N:15,14,16,2,3,4,5,6,7,1,11,10,9,8,12,13,17,18,19,20,21/E:(5,6)(7,8)/rA:35nCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s1;d7s8;d5s6;s7;d8;s9;s11;;s15;t1;d11s12;d13;s13s16;s10s12;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;/rC:1.7328,-.0038,0;1.7439,5.0105,0;.8749,4.5156,0;2.6099,4.5105,0;.8719,3.5104,0;2.6069,3.5053,0;-.8675,.4975,0;.8675,.4975,0;;1.7379,3.0001,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;-1.735,2.0001,0;.866,-3.5,0;.866,-2.5,0;2.5981,-.505,0;0,2.0104,0;-.866,-1.5,0;.866,-1.5,0;1.735,2.0001,0;1.7454,5.5105,0;.443,4.7675,0;3.0433,4.7598,0;.4375,3.263,0;3.04,3.2553,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;.366,-3.5,0;1.366,-3.5,0;.866,-4,0;.366,-2.5,0;1.366,-2.5,0;
Duplicates	ChEBI183327
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183327.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183327.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183327.sdf