CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183326 (98140)

Formula C₁₂H₁₅N₃O₂S

MW 265.33

InChIKey XOBCKDLUILJHHF-NLMIROKBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 2.76998

PSA 124.22

MR 70.5526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.53651

PM7_Total_Energy_ev -3003.02719

PM7_Electronic_Energy_ev -19542.3631

PM7_Dipole_Debye 6.08311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 288.25

PM7_COSMO_Volue_cubic_ang 316.95

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 3.2672289032258064

OPENEYE_Name 5-~{tert}-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide

SMILES C(#N)CC(=O)Nc1cc(sc1C(=O)N)C(C)(C)C

Canonical_SMILES N#CCC(=O)Nc1cc(sc1C(=O)N)C(C)(C)C

InChI 1/C12H15N3O2S/c1-12(2,3)8-6-7(10(18-8)11(14)17)15-9(16)4-5-13/h6H,4H2,1-3H3,(H2,14,17)(H,15,16)/f/h15H,14H2

InChI_3D 1S/C12H15N3O2S/c1-12(2,3)8-6-7(10(18-8)11(14)17)15-9(16)4-5-13/h6H,4H2,1-3H3,(H2,14,17)(H,15,16)

AuxInfo 1/1/N:8,9,10,11,1,2,3,5,7,4,6,12,13,14,15,17,16,18/E:(1,2,3)/F:m/E:m/rA:33nCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:;s2;d3;d2;s4;;;;;s1s7;s5s8s9s10;t1;s6;s3s7;d6;d7;s4s5;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s15;/rC:2.3541,-3.3422,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;1.7673,-2.5325,0;-1.9711,1.4919,0;2.9409,-4.152,0;2.4741,2.2373,0;1.5883,-.8097,0;3.007,.5893,0;.1858,-1.8261,0;.5008,1.5426,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.434,.0651,0;-2.7553,.695,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.1721,-2.2391,0;1.3624,-2.8259,0;2.103,2.5724,0;2.9498,2.3912,0;2.0856,-.7581,0;

Duplicates ChEBI183326

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183326.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183326.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183326.sdf

Formula	C₁₂H₁₅N₃O₂S
MW	265.33
InChIKey	XOBCKDLUILJHHF-NLMIROKBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	2.76998
PSA	124.22
MR	70.5526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.53651
PM7_Total_Energy_ev	-3003.02719
PM7_Electronic_Energy_ev	-19542.3631
PM7_Dipole_Debye	6.08311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	288.25
PM7_COSMO_Volue_cubic_ang	316.95
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	3.2672289032258064
OPENEYE_Name	5-~{tert}-butyl-3-[(2-cyanoacetyl)amino]thiophene-2-carboxamide
SMILES	C(#N)CC(=O)Nc1cc(sc1C(=O)N)C(C)(C)C
Canonical_SMILES	N#CCC(=O)Nc1cc(sc1C(=O)N)C(C)(C)C
InChI	1/C12H15N3O2S/c1-12(2,3)8-6-7(10(18-8)11(14)17)15-9(16)4-5-13/h6H,4H2,1-3H3,(H2,14,17)(H,15,16)/f/h15H,14H2
InChI_3D	1S/C12H15N3O2S/c1-12(2,3)8-6-7(10(18-8)11(14)17)15-9(16)4-5-13/h6H,4H2,1-3H3,(H2,14,17)(H,15,16)
AuxInfo	1/1/N:8,9,10,11,1,2,3,5,7,4,6,12,13,14,15,17,16,18/E:(1,2,3)/F:m/E:m/rA:33nCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:;s2;d3;d2;s4;;;;;s1s7;s5s8s9s10;t1;s6;s3s7;d6;d7;s4s5;s2;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s14;s15;/rC:2.3541,-3.3422,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;1.7673,-2.5325,0;-1.9711,1.4919,0;2.9409,-4.152,0;2.4741,2.2373,0;1.5883,-.8097,0;3.007,.5893,0;.1858,-1.8261,0;.5008,1.5426,0;-.2944,-.4041,0;-1.8041,.3864,0;-2.434,.0651,0;-2.7553,.695,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.1721,-2.2391,0;1.3624,-2.8259,0;2.103,2.5724,0;2.9498,2.3912,0;2.0856,-.7581,0;
Duplicates	ChEBI183326
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183326.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183326.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183326.sdf