CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106729 (7132)

Formula C₁₄H₂₂N₂O₃

MW 266.34

InChIKey QBEOUWADPJEABY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

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 2.61

logP 2.6551

PSA 55.45

MR 77.904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.03627

PM7_Total_Energy_ev -3273.97202

PM7_Electronic_Energy_ev -23967.67322

PM7_Dipole_Debye 3.08036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 293.37

PM7_COSMO_Volue_cubic_ang 330.7

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.764050071488145

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

SMILES c1(c(n(oc1=O)C(=O)N2CCCCCC2)C)C(C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CCCCCC1)C

InChI 1/C14H22N2O3/c1-10(2)12-11(3)16(19-13(12)17)14(18)15-8-6-4-5-7-9-15/h10H,4-9H2,1-3H3

InChI_3D 1S/C14H22N2O3/c1-10(2)12-11(3)16(19-13(12)17)14(18)15-8-6-4-5-7-9-15/h10H,4-9H2,1-3H3

AuxInfo 1/0/N:12,13,11,5,6,7,8,9,10,14,2,1,3,4,16,15,17,18,19/E:(1,2)(4,5)(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8;s2;;;s1s12s13;s2s4;s4s9s10;d3;d4;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:2.5044,4.8765,0;1.5227,4.6784,0;2.9931,4.0042,0;.5335,3.1939,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.7873,5.3561,0;2.326,6.8842,0;4.1435,6.0495,0;3.2347,6.4669,0;1.4053,3.6838,0;.5218,2.194,0;3.9866,3.8898,0;-.3266,3.704,0;2.3186,3.2654,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;.4485,4.9884,0;.4196,5.6949,0;1.1261,5.7238,0;2.1173,6.4298,0;2.5346,7.3386,0;1.8716,7.0928,0;4.3521,6.5039,0;3.9348,5.5952,0;4.5979,5.8409,0;3.4434,6.9212,0;

Duplicates CHEMBL106729

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106729.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106729.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106729.sdf

Formula	C₁₄H₂₂N₂O₃
MW	266.34
InChIKey	QBEOUWADPJEABY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
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	2.61
logP	2.6551
PSA	55.45
MR	77.904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.03627
PM7_Total_Energy_ev	-3273.97202
PM7_Electronic_Energy_ev	-23967.67322
PM7_Dipole_Debye	3.08036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	293.37
PM7_COSMO_Volue_cubic_ang	330.7
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.764050071488145
OPENEYE_Name	2-(azepane-1-carbonyl)-4-isopropyl-3-methyl-isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCCCCC2)C)C(C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CCCCCC1)C
InChI	1/C14H22N2O3/c1-10(2)12-11(3)16(19-13(12)17)14(18)15-8-6-4-5-7-9-15/h10H,4-9H2,1-3H3
InChI_3D	1S/C14H22N2O3/c1-10(2)12-11(3)16(19-13(12)17)14(18)15-8-6-4-5-7-9-15/h10H,4-9H2,1-3H3
AuxInfo	1/0/N:12,13,11,5,6,7,8,9,10,14,2,1,3,4,16,15,17,18,19/E:(1,2)(4,5)(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8;s2;;;s1s12s13;s2s4;s4s9s10;d3;d4;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:2.5044,4.8765,0;1.5227,4.6784,0;2.9931,4.0042,0;.5335,3.1939,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.7873,5.3561,0;2.326,6.8842,0;4.1435,6.0495,0;3.2347,6.4669,0;1.4053,3.6838,0;.5218,2.194,0;3.9866,3.8898,0;-.3266,3.704,0;2.3186,3.2654,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;.4485,4.9884,0;.4196,5.6949,0;1.1261,5.7238,0;2.1173,6.4298,0;2.5346,7.3386,0;1.8716,7.0928,0;4.3521,6.5039,0;3.9348,5.5952,0;4.5979,5.8409,0;3.4434,6.9212,0;
Duplicates	CHEMBL106729
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106729.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106729.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106729.sdf