CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110388 (11230)

Formula C₁₂H₁₈N₂O₄

MW 254.29

InChIKey MJPJIPUOEWMXBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.1113

PSA 64.68

MR 69.375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.76574

PM7_Total_Energy_ev -3269.00373

PM7_Electronic_Energy_ev -22111.64627

PM7_Dipole_Debye 2.43636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 273.81

PM7_COSMO_Volue_cubic_ang 300.51

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 2.9396417390786813

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

SMILES c1(c(n(oc1=O)C(=O)N2CCOCC2)C)C(C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CCOCC1)C

InChI 1/C12H18N2O4/c1-8(2)10-9(3)14(18-11(10)15)12(16)13-4-6-17-7-5-13/h8H,4-7H2,1-3H3

InChI_3D 1S/C12H18N2O4/c1-8(2)10-9(3)14(18-11(10)15)12(16)13-4-6-17-7-5-13/h8H,4-7H2,1-3H3

AuxInfo 1/0/N:10,11,9,5,6,7,8,12,2,1,3,4,14,13,15,16,18,17/E:(1,2)(4,5)(6,7)/rA:36nCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s2;;;s1s10s11;s2s4;s4s5s6;d3;d4;s3s13;s7s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:2.8185,-3.2031,0;1.8392,-2.9935,0;3.3175,-2.3365,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.096,-3.6625,0;4.4438,-4.3952,0;3.9369,-5.7154,0;3.5302,-4.8018,0;1.7335,-1.9975,0;.8675,-.4975,0;4.3122,-2.2338,0;.0015,-1.9975,0;2.6517,-1.5898,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.4304,-4.0341,0;.7615,-3.2908,0;.7243,-3.997,0;4.6471,-4.852,0;4.2404,-3.9384,0;4.9006,-4.1919,0;3.4801,-5.9188,0;4.3936,-5.5121,0;4.1402,-6.1722,0;3.0734,-5.0052,0;

Duplicates CHEMBL110388

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110388.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110388.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110388.sdf

Formula	C₁₂H₁₈N₂O₄
MW	254.29
InChIKey	MJPJIPUOEWMXBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.1113
PSA	64.68
MR	69.375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.76574
PM7_Total_Energy_ev	-3269.00373
PM7_Electronic_Energy_ev	-22111.64627
PM7_Dipole_Debye	2.43636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	273.81
PM7_COSMO_Volue_cubic_ang	300.51
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	2.9396417390786813
OPENEYE_Name	4-isopropyl-3-methyl-2-(morpholine-4-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCOCC2)C)C(C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CCOCC1)C
InChI	1/C12H18N2O4/c1-8(2)10-9(3)14(18-11(10)15)12(16)13-4-6-17-7-5-13/h8H,4-7H2,1-3H3
InChI_3D	1S/C12H18N2O4/c1-8(2)10-9(3)14(18-11(10)15)12(16)13-4-6-17-7-5-13/h8H,4-7H2,1-3H3
AuxInfo	1/0/N:10,11,9,5,6,7,8,12,2,1,3,4,14,13,15,16,18,17/E:(1,2)(4,5)(6,7)/rA:36nCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s2;;;s1s10s11;s2s4;s4s5s6;d3;d4;s3s13;s7s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:2.8185,-3.2031,0;1.8392,-2.9935,0;3.3175,-2.3365,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.096,-3.6625,0;4.4438,-4.3952,0;3.9369,-5.7154,0;3.5302,-4.8018,0;1.7335,-1.9975,0;.8675,-.4975,0;4.3122,-2.2338,0;.0015,-1.9975,0;2.6517,-1.5898,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.4304,-4.0341,0;.7615,-3.2908,0;.7243,-3.997,0;4.6471,-4.852,0;4.2404,-3.9384,0;4.9006,-4.1919,0;3.4801,-5.9188,0;4.3936,-5.5121,0;4.1402,-6.1722,0;3.0734,-5.0052,0;
Duplicates	CHEMBL110388
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110388.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110388.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110388.sdf