CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102367 (2519)

Formula C₁₄H₁₂N₂O₃

MW 256.26

InChIKey ZWKSNBUSLNSYSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

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 1.4

logP 1.7706

PSA 60.67

MR 71.2065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.14636

PM7_Total_Energy_ev -3138.74284

PM7_Electronic_Energy_ev -20451.10124

PM7_Dipole_Debye 1.78341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -1.597

PM7_COSMO_Area_square_ang 271.96

PM7_COSMO_Volue_cubic_ang 289.69

PM7_Electron_Affinity_ev 1.597

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -5.5875

PM7_Electronigativity_ev 5.5875

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 3.9118100801904525

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

SMILES c1cc2c3c(c1)nc(n3cc(c2=O)C(=O)OCC)C

Canonical_SMILES Cc1nc2c3n1cc(C(=O)OCC)c(=O)c3ccc2

InChI 1/C14H12N2O3/c1-3-19-14(18)10-7-16-8(2)15-11-6-4-5-9(12(11)16)13(10)17/h4-7H,3H2,1-2H3

InChI_3D 1S/C14H12N2O3/c1-3-19-14(18)10-7-16-8(2)15-11-6-4-5-9(12(11)16)13(10)17/h4-7H,3H2,1-2H3

AuxInfo 1/0/N:13,12,14,1,2,3,8,7,4,10,5,6,9,11,15,16,17,18,19/rA:31nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;d8s9;s10;s7;;s13;s5d7;s6s7s8;d9;d11;s11s14;s1;s2;s3;s8;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;2.6262,2.5061,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;4.3437,-.5123,0;3.3415,3.2049,0;6.9389,-1.027,0;6.0757,-.5221,0;.8761,2.5245,0;2.6132,1.498,0;2.5983,-1.5053,0;4.338,-1.5123,0;5.2125,-.0172,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;3.9176,1.2517,0;2.9921,3.5626,0;3.6909,2.8472,0;3.6992,3.5543,0;7.1913,-.5954,0;6.6864,-1.4586,0;7.3705,-1.2794,0;6.3282,-.0905,0;5.8233,-.9537,0;

Duplicates CHEMBL102367

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102367.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102367.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102367.sdf

Formula	C₁₄H₁₂N₂O₃
MW	256.26
InChIKey	ZWKSNBUSLNSYSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
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	1.4
logP	1.7706
PSA	60.67
MR	71.2065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.14636
PM7_Total_Energy_ev	-3138.74284
PM7_Electronic_Energy_ev	-20451.10124
PM7_Dipole_Debye	1.78341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-1.597
PM7_COSMO_Area_square_ang	271.96
PM7_COSMO_Volue_cubic_ang	289.69
PM7_Electron_Affinity_ev	1.597
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-5.5875
PM7_Electronigativity_ev	5.5875
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	3.9118100801904525
OPENEYE_Name	ethyl 2-methyl-9-oxo-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12),10-pentaene-10-carboxylate
SMILES	c1cc2c3c(c1)nc(n3cc(c2=O)C(=O)OCC)C
Canonical_SMILES	Cc1nc2c3n1cc(C(=O)OCC)c(=O)c3ccc2
InChI	1/C14H12N2O3/c1-3-19-14(18)10-7-16-8(2)15-11-6-4-5-9(12(11)16)13(10)17/h4-7H,3H2,1-2H3
InChI_3D	1S/C14H12N2O3/c1-3-19-14(18)10-7-16-8(2)15-11-6-4-5-9(12(11)16)13(10)17/h4-7H,3H2,1-2H3
AuxInfo	1/0/N:13,12,14,1,2,3,8,7,4,10,5,6,9,11,15,16,17,18,19/rA:31nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;d8s9;s10;s7;;s13;s5d7;s6s7s8;d9;d11;s11s14;s1;s2;s3;s8;s12;s12;s12;s13;s13;s13;s14;s14;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;2.6262,2.5061,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0074,0;4.3437,-.5123,0;3.3415,3.2049,0;6.9389,-1.027,0;6.0757,-.5221,0;.8761,2.5245,0;2.6132,1.498,0;2.5983,-1.5053,0;4.338,-1.5123,0;5.2125,-.0172,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;3.9176,1.2517,0;2.9921,3.5626,0;3.6909,2.8472,0;3.6992,3.5543,0;7.1913,-.5954,0;6.6864,-1.4586,0;7.3705,-1.2794,0;6.3282,-.0905,0;5.8233,-.9537,0;
Duplicates	CHEMBL102367
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102367.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102367.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102367.sdf