CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106892 (7317)

Formula C₁₅H₂₄N₂O₃

MW 280.37

InChIKey IJDMRUHIMWEFHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.0452

PSA 55.45

MR 82.711

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.67845

PM7_Total_Energy_ev -3423.75238

PM7_Electronic_Energy_ev -26191.75242

PM7_Dipole_Debye 3.04403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 306.42

PM7_COSMO_Volue_cubic_ang 351.74

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 2.754907381948595

OPENEYE_Name 2-(azocane-1-carbonyl)-4-isopropyl-3-methyl-isoxazol-5-one

SMILES c1(c(n(oc1=O)C(=O)N2CCCCCCC2)C)C(C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CCCCCCC1)C

InChI 1/C15H24N2O3/c1-11(2)13-12(3)17(20-14(13)18)15(19)16-9-7-5-4-6-8-10-16/h11H,4-10H2,1-3H3

InChI_3D 1S/C15H24N2O3/c1-11(2)13-12(3)17(20-14(13)18)15(19)16-9-7-5-4-6-8-10-16/h11H,4-10H2,1-3H3

AuxInfo 1/0/N:13,14,12,5,6,7,8,9,10,11,15,2,1,3,4,17,16,18,19,20/E:(1,2)(5,6)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8;s9;s2;;;s1s13s14;s2s4;s4s10s11;d3;d4;s3s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:3.8529,4.1794,0;2.8679,4.3604,0;3.9823,3.1879,0;1.3977,3.3501,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;2.4371,5.2629,0;5.2666,4.1426,0;5.3034,5.5563,0;4.5782,4.8679,0;2.3892,3.4807,0;1.0151,2.4262,0;4.862,2.7124,0;.7889,4.1434,0;3.0815,2.7527,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;1.9773,2.1478,0;2.208,1.5829,0;1.9859,5.0475,0;2.8884,5.4783,0;2.2218,5.7142,0;5.6293,4.4868,0;4.904,3.7984,0;5.6109,3.78,0;4.9592,5.919,0;5.6477,5.1937,0;5.666,5.9006,0;4.2339,5.2305,0;

Duplicates CHEMBL106892

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106892.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106892.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106892.sdf

Formula	C₁₅H₂₄N₂O₃
MW	280.37
InChIKey	IJDMRUHIMWEFHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.0452
PSA	55.45
MR	82.711
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.67845
PM7_Total_Energy_ev	-3423.75238
PM7_Electronic_Energy_ev	-26191.75242
PM7_Dipole_Debye	3.04403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	306.42
PM7_COSMO_Volue_cubic_ang	351.74
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	2.754907381948595
OPENEYE_Name	2-(azocane-1-carbonyl)-4-isopropyl-3-methyl-isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCCCCCC2)C)C(C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CCCCCCC1)C
InChI	1/C15H24N2O3/c1-11(2)13-12(3)17(20-14(13)18)15(19)16-9-7-5-4-6-8-10-16/h11H,4-10H2,1-3H3
InChI_3D	1S/C15H24N2O3/c1-11(2)13-12(3)17(20-14(13)18)15(19)16-9-7-5-4-6-8-10-16/h11H,4-10H2,1-3H3
AuxInfo	1/0/N:13,14,12,5,6,7,8,9,10,11,15,2,1,3,4,17,16,18,19,20/E:(1,2)(5,6)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8;s9;s2;;;s1s13s14;s2s4;s4s10s11;d3;d4;s3s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:3.8529,4.1794,0;2.8679,4.3604,0;3.9823,3.1879,0;1.3977,3.3501,0;;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;2.4371,5.2629,0;5.2666,4.1426,0;5.3034,5.5563,0;4.5782,4.8679,0;2.3892,3.4807,0;1.0151,2.4262,0;4.862,2.7124,0;.7889,4.1434,0;3.0815,2.7527,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;1.9773,2.1478,0;2.208,1.5829,0;1.9859,5.0475,0;2.8884,5.4783,0;2.2218,5.7142,0;5.6293,4.4868,0;4.904,3.7984,0;5.6109,3.78,0;4.9592,5.919,0;5.6477,5.1937,0;5.666,5.9006,0;4.2339,5.2305,0;
Duplicates	CHEMBL106892
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106892.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106892.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106892.sdf