CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190637_t1 (104569)

Formula C₁₈H₁₈N₂OS

MW 310.41

InChIKey FQRYAPOTIDYPIY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 4.14

logP 4.77058

PSA 81.46

MR 91.8765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.26675

PM7_Total_Energy_ev -3296.63411

PM7_Electronic_Energy_ev -23299.67634

PM7_Dipole_Debye 2.45533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 351.89

PM7_COSMO_Volue_cubic_ang 393.82

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -5.158

PM7_Electronigativity_ev 5.158

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 3.34065344048217

OPENEYE_Name (2~{S})-2-[(~{E})-(4-~{tert}-butylphenyl)iminomethyl]-3-oxo-3-(3-thienyl)propanenitrile

SMILES C(#N)C(C=Nc1ccc(cc1)C(C)(C)C)C(=O)c2ccsc2

Canonical_SMILES N#C[C@@H](C(=O)c1cscc1)/C=N/c1ccc(cc1)C(C)(C)C

InChI 1/C18H18N2OS/c1-18(2,3)15-4-6-16(7-5-15)20-11-14(10-19)17(21)13-8-9-22-12-13/h4-9,11-12,14H,1-3H3

InChI_3D 1S/C18H18N2OS/c1-18(2,3)15-4-6-16(7-5-15)20-11-14(10-19)17(21)13-8-9-22-12-13/h4-9,11-12,14H,1-3H3/b20-11+/t14-/m1/s1

AuxInfo 1/0/N:15,16,17,2,3,4,5,6,7,1,12,8,9,13,10,11,14,18,19,20,21,22/E:(1,2,3)(4,5)(6,7)/rA:40cCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s6d8;s2d3;s4d5;;s1s12;s9s13;;;;s10s15s16s17;t1;s11w12;d14;s7s8;s2;s3;s4;s5;s6;s7;s8;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:2.0935,-2.1306,0;-.4548,-5.3874,0;-2.0389,-4.6798,0;-.0448,-4.4696,0;-1.629,-3.762,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.4498,-5.4878,0;-.6299,-3.6522,0;.7726,-2.6358,0;1.1805,-1.7228,0;1.5883,-.8097,0;-.9446,-6.8087,0;-2.7707,-5.993,0;-2.2655,-7.3139,0;-1.8576,-6.4009,0;3.0066,-2.5385,0;-.222,-2.7392,0;2.583,-.7064,0;.5008,1.5426,0;-.162,-5.7927,0;-2.5362,-4.7322,0;.4526,-4.4194,0;-1.9236,-3.358,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.066,-3.0407,0;.7239,-1.5189,0;-.7406,-6.3522,0;-1.1485,-7.2652,0;-.488,-7.0126,0;-2.9746,-6.4496,0;-2.5667,-5.5365,0;-3.2272,-5.7891,0;-1.8089,-7.5178,0;-2.722,-7.11,0;-2.4694,-7.7705,0;

Duplicates ChEBI190637_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190637_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190637_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190637_t1.sdf

Formula	C₁₈H₁₈N₂OS
MW	310.41
InChIKey	FQRYAPOTIDYPIY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	4.14
logP	4.77058
PSA	81.46
MR	91.8765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.26675
PM7_Total_Energy_ev	-3296.63411
PM7_Electronic_Energy_ev	-23299.67634
PM7_Dipole_Debye	2.45533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	351.89
PM7_COSMO_Volue_cubic_ang	393.82
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-5.158
PM7_Electronigativity_ev	5.158
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	3.34065344048217
OPENEYE_Name	(2~{S})-2-[(~{E})-(4-~{tert}-butylphenyl)iminomethyl]-3-oxo-3-(3-thienyl)propanenitrile
SMILES	C(#N)C(C=Nc1ccc(cc1)C(C)(C)C)C(=O)c2ccsc2
Canonical_SMILES	N#C[C@@H](C(=O)c1cscc1)/C=N/c1ccc(cc1)C(C)(C)C
InChI	1/C18H18N2OS/c1-18(2,3)15-4-6-16(7-5-15)20-11-14(10-19)17(21)13-8-9-22-12-13/h4-9,11-12,14H,1-3H3
InChI_3D	1S/C18H18N2OS/c1-18(2,3)15-4-6-16(7-5-15)20-11-14(10-19)17(21)13-8-9-22-12-13/h4-9,11-12,14H,1-3H3/b20-11+/t14-/m1/s1
AuxInfo	1/0/N:15,16,17,2,3,4,5,6,7,1,12,8,9,13,10,11,14,18,19,20,21,22/E:(1,2,3)(4,5)(6,7)/rA:40cCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s6d8;s2d3;s4d5;;s1s12;s9s13;;;;s10s15s16s17;t1;s11w12;d14;s7s8;s2;s3;s4;s5;s6;s7;s8;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:2.0935,-2.1306,0;-.4548,-5.3874,0;-2.0389,-4.6798,0;-.0448,-4.4696,0;-1.629,-3.762,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.4498,-5.4878,0;-.6299,-3.6522,0;.7726,-2.6358,0;1.1805,-1.7228,0;1.5883,-.8097,0;-.9446,-6.8087,0;-2.7707,-5.993,0;-2.2655,-7.3139,0;-1.8576,-6.4009,0;3.0066,-2.5385,0;-.222,-2.7392,0;2.583,-.7064,0;.5008,1.5426,0;-.162,-5.7927,0;-2.5362,-4.7322,0;.4526,-4.4194,0;-1.9236,-3.358,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.066,-3.0407,0;.7239,-1.5189,0;-.7406,-6.3522,0;-1.1485,-7.2652,0;-.488,-7.0126,0;-2.9746,-6.4496,0;-2.5667,-5.5365,0;-3.2272,-5.7891,0;-1.8089,-7.5178,0;-2.722,-7.11,0;-2.4694,-7.7705,0;
Duplicates	ChEBI190637_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190637_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190637_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190637_t1.sdf