CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185583 (2527378)

Formula C₁₇H₂₀N₂O₄

MW 316.36

InChIKey IILMUVHOROUZAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.4076

PSA 70.3

MR 87.854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.60665

PM7_Total_Energy_ev -3912.30504

PM7_Electronic_Energy_ev -30518.2532

PM7_Dipole_Debye 7.21334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 315.75

PM7_COSMO_Volue_cubic_ang 376.83

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 2.697233657298502

OPENEYE_Name ethyl 2-(10,10-dimethyl-2,3-dioxo-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-4-yl)acetate

SMILES c1cc2c3c(c1)n(c(=O)c(=O)n3CCC2(C)C)CC(=O)OCC

Canonical_SMILES CCOC(=O)Cn1c(=O)c(=O)n2c3c1cccc3C(CC2)(C)C

InChI 1/C17H20N2O4/c1-4-23-13(20)10-19-12-7-5-6-11-14(12)18(15(21)16(19)22)9-8-17(11,2)3/h5-7H,4,8-10H2,1-3H3

InChI_3D 1S/C17H20N2O4/c1-4-23-13(20)10-19-12-7-5-6-11-14(12)18(15(21)16(19)22)9-8-17(11,2)3/h5-7H,4,8-10H2,1-3H3

AuxInfo 1/0/N:15,13,14,17,1,2,3,10,11,16,4,5,9,6,7,8,12,18,19,22,20,21,23/E:(2,3)/rA:43nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s4s10;s12;s12;;s9;s15;s6s7s11;s5s8s16;d7;d8;d9;s9s17;s1;s2;s3;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;3.4848,1.0014,0;3.4805,-.0074,0;2.5927,-2.5053,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;5.1935,-2.0199,0;2.5983,-1.5053,0;4.3247,-2.515,0;2.6132,1.498,0;2.6039,-.5053,0;4.3505,1.502,0;4.3437,-.5123,0;1.7238,-3.0004,0;3.4559,-3.0101,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;1.4406,3.406,0;2.0831,3.3988,0;2.8024,2.974,0;3.1175,2.4134,0;-.0269,1.8653,0;-.1931,2.8514,0;-.6031,2.2753,0;-.1777,4.0084,0;.7653,4.3412,0;.1274,4.6463,0;4.9459,-1.5855,0;5.4411,-2.4543,0;5.6279,-1.7723,0;3.0983,-1.5081,0;2.0983,-1.5025,0;4.0771,-2.0806,0;4.5723,-2.9494,0;

Duplicates CHEMBL5185583

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185583.sdf

Formula	C₁₇H₂₀N₂O₄
MW	316.36
InChIKey	IILMUVHOROUZAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.4076
PSA	70.3
MR	87.854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.60665
PM7_Total_Energy_ev	-3912.30504
PM7_Electronic_Energy_ev	-30518.2532
PM7_Dipole_Debye	7.21334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	315.75
PM7_COSMO_Volue_cubic_ang	376.83
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	2.697233657298502
OPENEYE_Name	ethyl 2-(10,10-dimethyl-2,3-dioxo-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-4-yl)acetate
SMILES	c1cc2c3c(c1)n(c(=O)c(=O)n3CCC2(C)C)CC(=O)OCC
Canonical_SMILES	CCOC(=O)Cn1c(=O)c(=O)n2c3c1cccc3C(CC2)(C)C
InChI	1/C17H20N2O4/c1-4-23-13(20)10-19-12-7-5-6-11-14(12)18(15(21)16(19)22)9-8-17(11,2)3/h5-7H,4,8-10H2,1-3H3
InChI_3D	1S/C17H20N2O4/c1-4-23-13(20)10-19-12-7-5-6-11-14(12)18(15(21)16(19)22)9-8-17(11,2)3/h5-7H,4,8-10H2,1-3H3
AuxInfo	1/0/N:15,13,14,17,1,2,3,10,11,16,4,5,9,6,7,8,12,18,19,22,20,21,23/E:(2,3)/rA:43nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s4s10;s12;s12;;s9;s15;s6s7s11;s5s8s16;d7;d8;d9;s9s17;s1;s2;s3;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;3.4848,1.0014,0;3.4805,-.0074,0;2.5927,-2.5053,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;5.1935,-2.0199,0;2.5983,-1.5053,0;4.3247,-2.515,0;2.6132,1.498,0;2.6039,-.5053,0;4.3505,1.502,0;4.3437,-.5123,0;1.7238,-3.0004,0;3.4559,-3.0101,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;1.4406,3.406,0;2.0831,3.3988,0;2.8024,2.974,0;3.1175,2.4134,0;-.0269,1.8653,0;-.1931,2.8514,0;-.6031,2.2753,0;-.1777,4.0084,0;.7653,4.3412,0;.1274,4.6463,0;4.9459,-1.5855,0;5.4411,-2.4543,0;5.6279,-1.7723,0;3.0983,-1.5081,0;2.0983,-1.5025,0;4.0771,-2.0806,0;4.5723,-2.9494,0;
Duplicates	CHEMBL5185583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185583.sdf