CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187187 (2529083)

Formula C₁₃H₁₄N₂O₃

MW 246.27

InChIKey MWPKIJXVHHDLCZ-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.3953

PSA 74.95

MR 68.7954

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.06235

PM7_Total_Energy_ev -3042.56635

PM7_Electronic_Energy_ev -19038.42734

PM7_Dipole_Debye 1.74791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 270.28

PM7_COSMO_Volue_cubic_ang 285.29

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 3.0847642125167742

OPENEYE_Name 6-(cyclobutylmethoxy)-2,3-dihydrophthalazine-1,4-dione

SMILES c1cc(cc2c1c(=O)[nH][nH]c2=O)OCC3CCC3

Canonical_SMILES O=c1[nH][nH]c(=O)c2c1cc(OCC1CCC1)cc2

InChI 1/C13H14N2O3/c16-12-10-5-4-9(18-7-8-2-1-3-8)6-11(10)13(17)15-14-12/h4-6,8H,1-3,7H2,(H,14,16)(H,15,17)/f/h14-15H

InChI_3D 1S/C13H14N2O3/c16-12-10-5-4-9(18-7-8-2-1-3-8)6-11(10)13(17)15-14-12/h4-6,8H,1-3,7H2,(H,14,16)(H,15,17)

AuxInfo 1/1/N:9,10,11,2,1,3,13,12,6,4,5,7,8,14,15,16,17,18/E:(2,3)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;s9;s9;s10s11;s12;s7;s8s14;d7;d8;s6s13;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;.1389,-4.5055,0;.1375,-3.5055,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-.8639,-2.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;.1397,-5.0055,0;.6389,-4.5048,0;.6375,-3.5048,0;.1368,-3.0055,0;-1.3611,-4.5076,0;-.8603,-5.0069,0;-1.3625,-3.5076,0;-.3639,-2.5062,0;-1.3639,-2.5076,0;3.9064,.2523,0;3.9078,-1.2536,0;

Duplicates CHEMBL5187187

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187187.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187187.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187187.sdf

Formula	C₁₃H₁₄N₂O₃
MW	246.27
InChIKey	MWPKIJXVHHDLCZ-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.3953
PSA	74.95
MR	68.7954
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.06235
PM7_Total_Energy_ev	-3042.56635
PM7_Electronic_Energy_ev	-19038.42734
PM7_Dipole_Debye	1.74791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	270.28
PM7_COSMO_Volue_cubic_ang	285.29
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	3.0847642125167742
OPENEYE_Name	6-(cyclobutylmethoxy)-2,3-dihydrophthalazine-1,4-dione
SMILES	c1cc(cc2c1c(=O)[nH][nH]c2=O)OCC3CCC3
Canonical_SMILES	O=c1[nH][nH]c(=O)c2c1cc(OCC1CCC1)cc2
InChI	1/C13H14N2O3/c16-12-10-5-4-9(18-7-8-2-1-3-8)6-11(10)13(17)15-14-12/h4-6,8H,1-3,7H2,(H,14,16)(H,15,17)/f/h14-15H
InChI_3D	1S/C13H14N2O3/c16-12-10-5-4-9(18-7-8-2-1-3-8)6-11(10)13(17)15-14-12/h4-6,8H,1-3,7H2,(H,14,16)(H,15,17)
AuxInfo	1/1/N:9,10,11,2,1,3,13,12,6,4,5,7,8,14,15,16,17,18/E:(2,3)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;s9;s9;s10s11;s12;s7;s8s14;d7;d8;s6s13;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;.1389,-4.5055,0;.1375,-3.5055,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-.8639,-2.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;.1397,-5.0055,0;.6389,-4.5048,0;.6375,-3.5048,0;.1368,-3.0055,0;-1.3611,-4.5076,0;-.8603,-5.0069,0;-1.3625,-3.5076,0;-.3639,-2.5062,0;-1.3639,-2.5076,0;3.9064,.2523,0;3.9078,-1.2536,0;
Duplicates	CHEMBL5187187
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187187.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187187.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187187.sdf