CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188864 (103146)

Formula C₁₄H₁₆N₂O₂S

MW 276.35

InChIKey FWDRXAVMCPEUSP-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.8565

PSA 83.37

MR 74.7332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.73476

PM7_Total_Energy_ev -3073.77193

PM7_Electronic_Energy_ev -20197.27009

PM7_Dipole_Debye 2.4686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 300.31

PM7_COSMO_Volue_cubic_ang 322.63

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -5.3905

PM7_Electronigativity_ev 5.3905

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 3.5904473310268132

OPENEYE_Name ~{N}-cyclohexyl-5-(2-thienyl)isoxazole-3-carboxamide

SMILES c1cc(sc1)c2cc(no2)C(=O)NC3CCCCC3

Canonical_SMILES O=C(c1noc(c1)c1cccs1)NC1CCCCC1

InChI 1/C14H16N2O2S/c17-14(15-10-5-2-1-3-6-10)11-9-12(18-16-11)13-7-4-8-19-13/h4,7-10H,1-3,5-6H2,(H,15,17)/f/h15H

InChI_3D 1S/C14H16N2O2S/c17-14(15-10-5-2-1-3-6-10)11-9-12(18-16-11)13-7-4-8-19-13/h4,7-10H,1-3,5-6H2,(H,15,17)

AuxInfo 1/1/N:9,10,11,1,12,13,2,4,3,14,7,5,6,8,16,15,17,18,19/E:(2,3)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;d2s5;s3;s7;;s9;s9;s10;s11;s12s13;d7;s8s14;d8;s5s15;s4s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-2.8796,1.2594,0;-2.0683,.6722,0;;-2.5699,2.2101,0;-.3065,.9518,0;-1.2577,1.2604,0;1.0015,0,0;1.5883,-.8097,0;5.5609,-2.6083,0;5.2873,-1.6464,0;4.8689,-3.3302,0;4.3118,-1.404,0;3.8934,-3.0878,0;3.6099,-2.1234,0;1.3133,.9518,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-1.5695,2.2154,0;-3.3551,1.1047,0;-2.068,.1722,0;-.2944,-.4041,0;-2.8646,2.614,0;5.8555,-3.0123,0;6.0104,-2.3892,0;5.7847,-1.5947,0;5.3223,-1.1476,0;4.6663,-3.7873,0;5.2842,-3.6087,0;4.5157,-.9474,0;3.8982,-1.1231,0;3.3963,-3.1424,0;3.8598,-3.5866,0;3.1611,-2.3438,0;2.7869,-.2499,0;

Duplicates ChEBI188864

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188864.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188864.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188864.sdf

Formula	C₁₄H₁₆N₂O₂S
MW	276.35
InChIKey	FWDRXAVMCPEUSP-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.8565
PSA	83.37
MR	74.7332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.73476
PM7_Total_Energy_ev	-3073.77193
PM7_Electronic_Energy_ev	-20197.27009
PM7_Dipole_Debye	2.4686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	300.31
PM7_COSMO_Volue_cubic_ang	322.63
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-5.3905
PM7_Electronigativity_ev	5.3905
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	3.5904473310268132
OPENEYE_Name	~{N}-cyclohexyl-5-(2-thienyl)isoxazole-3-carboxamide
SMILES	c1cc(sc1)c2cc(no2)C(=O)NC3CCCCC3
Canonical_SMILES	O=C(c1noc(c1)c1cccs1)NC1CCCCC1
InChI	1/C14H16N2O2S/c17-14(15-10-5-2-1-3-6-10)11-9-12(18-16-11)13-7-4-8-19-13/h4,7-10H,1-3,5-6H2,(H,15,17)/f/h15H
InChI_3D	1S/C14H16N2O2S/c17-14(15-10-5-2-1-3-6-10)11-9-12(18-16-11)13-7-4-8-19-13/h4,7-10H,1-3,5-6H2,(H,15,17)
AuxInfo	1/1/N:9,10,11,1,12,13,2,4,3,14,7,5,6,8,16,15,17,18,19/E:(2,3)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;d2s5;s3;s7;;s9;s9;s10;s11;s12s13;d7;s8s14;d8;s5s15;s4s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-2.8796,1.2594,0;-2.0683,.6722,0;;-2.5699,2.2101,0;-.3065,.9518,0;-1.2577,1.2604,0;1.0015,0,0;1.5883,-.8097,0;5.5609,-2.6083,0;5.2873,-1.6464,0;4.8689,-3.3302,0;4.3118,-1.404,0;3.8934,-3.0878,0;3.6099,-2.1234,0;1.3133,.9518,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-1.5695,2.2154,0;-3.3551,1.1047,0;-2.068,.1722,0;-.2944,-.4041,0;-2.8646,2.614,0;5.8555,-3.0123,0;6.0104,-2.3892,0;5.7847,-1.5947,0;5.3223,-1.1476,0;4.6663,-3.7873,0;5.2842,-3.6087,0;4.5157,-.9474,0;3.8982,-1.1231,0;3.3963,-3.1424,0;3.8598,-3.5866,0;3.1611,-2.3438,0;2.7869,-.2499,0;
Duplicates	ChEBI188864
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188864.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188864.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188864.sdf