CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196046 (2538806)

Formula C₁₇H₁₆N₂O₃

MW 296.33

InChIKey FIHXUUQOKQEYTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

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 1.29

logP 1.777

PSA 61.07

MR 84.671

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.8979

PM7_Total_Energy_ev -3561.42556

PM7_Electronic_Energy_ev -26358.15993

PM7_Dipole_Debye 4.85062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 298.29

PM7_COSMO_Volue_cubic_ang 340.09

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 3.4812653061224488

OPENEYE_Name 3,3-dimethyl-4,13-dihydro-2~{H}-indazolo[1,2-b]phthalazine-1,6,11-trione

SMILES c1ccc2c(c1)c(=O)n3n(c2=O)CC4=C3CC(CC4=O)(C)C

Canonical_SMILES O=C1CC(C)(C)CC2=C1Cn1n2c(=O)c2c(c1=O)cccc2

InChI 1/C17H16N2O3/c1-17(2)7-13-12(14(20)8-17)9-18-15(21)10-5-3-4-6-11(10)16(22)19(13)18/h3-6H,7-9H2,1-2H3

InChI_3D 1S/C17H16N2O3/c1-17(2)7-13-12(14(20)8-17)9-18-15(21)10-5-3-4-6-11(10)16(22)19(13)18/h3-6H,7-9H2,1-2H3

AuxInfo 1/0/N:16,17,2,1,4,3,13,14,12,6,5,9,10,11,8,7,15,19,18,22,21,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;d9;s9;s9;s10;s11;s13s14;s15;s15;s7s10;s8s12s18;d7;d8;d11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:.0042,-1.0111,0;;.8754,-1.5086,0;.8719,.5038,0;1.7418,-1.0055,0;1.7424,.0018,0;2.6102,-1.5042,0;2.6115,.5047,0;5.2154,.0036,0;5.2135,-1.0018,0;6.0808,.5048,0;4.3407,.5126,0;6.0818,-1.5041,0;6.9498,.007,0;6.9528,-1.0022,0;8.6757,-.6954,0;7.2952,-1.9417,0;3.4762,-1.004,0;3.4792,.0014,0;2.6114,-2.5042,0;2.612,1.5047,0;6.0784,1.5048,0;-.4277,-1.263,0;-.4336,.249,0;.8772,-2.0086,0;.8717,1.0038,0;4.0167,.8934,0;4.6614,.8962,0;6.4029,-1.8874,0;5.7601,-1.8869,0;7.1193,.4774,0;7.4425,-.0783,0;8.7634,-1.1876,0;8.588,-.2031,0;9.1679,-.6077,0;7.765,-1.7705,0;7.4664,-2.4115,0;6.8255,-2.113,0;

Duplicates CHEMBL5196046

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196046.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196046.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196046.sdf

Formula	C₁₇H₁₆N₂O₃
MW	296.33
InChIKey	FIHXUUQOKQEYTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
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	1.29
logP	1.777
PSA	61.07
MR	84.671
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.8979
PM7_Total_Energy_ev	-3561.42556
PM7_Electronic_Energy_ev	-26358.15993
PM7_Dipole_Debye	4.85062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	298.29
PM7_COSMO_Volue_cubic_ang	340.09
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	3.4812653061224488
OPENEYE_Name	3,3-dimethyl-4,13-dihydro-2~{H}-indazolo[1,2-b]phthalazine-1,6,11-trione
SMILES	c1ccc2c(c1)c(=O)n3n(c2=O)CC4=C3CC(CC4=O)(C)C
Canonical_SMILES	O=C1CC(C)(C)CC2=C1Cn1n2c(=O)c2c(c1=O)cccc2
InChI	1/C17H16N2O3/c1-17(2)7-13-12(14(20)8-17)9-18-15(21)10-5-3-4-6-11(10)16(22)19(13)18/h3-6H,7-9H2,1-2H3
InChI_3D	1S/C17H16N2O3/c1-17(2)7-13-12(14(20)8-17)9-18-15(21)10-5-3-4-6-11(10)16(22)19(13)18/h3-6H,7-9H2,1-2H3
AuxInfo	1/0/N:16,17,2,1,4,3,13,14,12,6,5,9,10,11,8,7,15,19,18,22,21,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;d9;s9;s9;s10;s11;s13s14;s15;s15;s7s10;s8s12s18;d7;d8;d11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:.0042,-1.0111,0;;.8754,-1.5086,0;.8719,.5038,0;1.7418,-1.0055,0;1.7424,.0018,0;2.6102,-1.5042,0;2.6115,.5047,0;5.2154,.0036,0;5.2135,-1.0018,0;6.0808,.5048,0;4.3407,.5126,0;6.0818,-1.5041,0;6.9498,.007,0;6.9528,-1.0022,0;8.6757,-.6954,0;7.2952,-1.9417,0;3.4762,-1.004,0;3.4792,.0014,0;2.6114,-2.5042,0;2.612,1.5047,0;6.0784,1.5048,0;-.4277,-1.263,0;-.4336,.249,0;.8772,-2.0086,0;.8717,1.0038,0;4.0167,.8934,0;4.6614,.8962,0;6.4029,-1.8874,0;5.7601,-1.8869,0;7.1193,.4774,0;7.4425,-.0783,0;8.7634,-1.1876,0;8.588,-.2031,0;9.1679,-.6077,0;7.765,-1.7705,0;7.4664,-2.4115,0;6.8255,-2.113,0;
Duplicates	CHEMBL5196046
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196046.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196046.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196046.sdf