CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102575 (2719)

Formula C₁₃H₁₀N₂O₃

MW 242.23

InChIKey ZXQIUGZFSRLIOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.4622

PSA 60.67

MR 66.2405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.90887

PM7_Total_Energy_ev -2988.5311

PM7_Electronic_Energy_ev -18569.68708

PM7_Dipole_Debye 1.18158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev -1.74

PM7_COSMO_Area_square_ang 254.2

PM7_COSMO_Volue_cubic_ang 269.12

PM7_Electron_Affinity_ev 1.74

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -5.7125

PM7_Electronigativity_ev 5.7125

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 4.107319855254877

OPENEYE_Name ethyl 9-oxo-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12),10-pentaene-10-carboxylate

SMILES c1cc2c3c(c1)ncn3cc(c2=O)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cn2cnc3c2c(c1=O)ccc3

InChI 1/C13H10N2O3/c1-2-18-13(17)9-6-15-7-14-10-5-3-4-8(11(10)15)12(9)16/h3-7H,2H2,1H3

InChI_3D 1S/C13H10N2O3/c1-2-18-13(17)9-6-15-7-14-10-5-3-4-8(11(10)15)12(9)16/h3-7H,2H2,1H3

AuxInfo 1/0/N:12,13,1,2,3,8,4,5,10,6,7,9,11,14,15,16,17,18/rA:28nCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;;s5;d8s9;s10;;s12;d4s6;s4s7s8;d9;d11;s11s13;s1;s2;s3;s4;s8;s12;s12;s12;s13;s13;/rC:;.8707,-.4993,0;0,1.0089,0;2.6262,2.5061,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;4.9911,-.891,0;5.8712,1.6041,0;5.8656,.6041,0;.8761,2.5245,0;2.6132,1.498,0;2.5983,-1.5053,0;4.9854,-1.8909,0;5.8599,-.3959,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.9839,2.8555,0;3.9176,1.2517,0;5.3712,1.6069,0;6.3712,1.6013,0;5.874,2.1041,0;6.3656,.6013,0;5.3656,.6069,0;

Duplicates CHEMBL102575

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102575.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102575.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102575.sdf

Formula	C₁₃H₁₀N₂O₃
MW	242.23
InChIKey	ZXQIUGZFSRLIOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.4622
PSA	60.67
MR	66.2405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.90887
PM7_Total_Energy_ev	-2988.5311
PM7_Electronic_Energy_ev	-18569.68708
PM7_Dipole_Debye	1.18158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	-1.74
PM7_COSMO_Area_square_ang	254.2
PM7_COSMO_Volue_cubic_ang	269.12
PM7_Electron_Affinity_ev	1.74
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-5.7125
PM7_Electronigativity_ev	5.7125
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	4.107319855254877
OPENEYE_Name	ethyl 9-oxo-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12),10-pentaene-10-carboxylate
SMILES	c1cc2c3c(c1)ncn3cc(c2=O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cn2cnc3c2c(c1=O)ccc3
InChI	1/C13H10N2O3/c1-2-18-13(17)9-6-15-7-14-10-5-3-4-8(11(10)15)12(9)16/h3-7H,2H2,1H3
InChI_3D	1S/C13H10N2O3/c1-2-18-13(17)9-6-15-7-14-10-5-3-4-8(11(10)15)12(9)16/h3-7H,2H2,1H3
AuxInfo	1/0/N:12,13,1,2,3,8,4,5,10,6,7,9,11,14,15,16,17,18/rA:28nCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;;s5;d8s9;s10;;s12;d4s6;s4s7s8;d9;d11;s11s13;s1;s2;s3;s4;s8;s12;s12;s12;s13;s13;/rC:;.8707,-.4993,0;0,1.0089,0;2.6262,2.5061,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;4.9911,-.891,0;5.8712,1.6041,0;5.8656,.6041,0;.8761,2.5245,0;2.6132,1.498,0;2.5983,-1.5053,0;4.9854,-1.8909,0;5.8599,-.3959,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.9839,2.8555,0;3.9176,1.2517,0;5.3712,1.6069,0;6.3712,1.6013,0;5.874,2.1041,0;6.3656,.6013,0;5.3656,.6069,0;
Duplicates	CHEMBL102575
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102575.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102575.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102575.sdf