CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100921 (971)

Formula C₁₂H₈N₂O₃

MW 228.21

InChIKey OGPFLYVIYYKOEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

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 0.38

logP 1.0721

PSA 60.67

MR 61.4335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.17032

PM7_Total_Energy_ev -2838.40564

PM7_Electronic_Energy_ev -16986.75862

PM7_Dipole_Debye 2.75393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -1.823

PM7_COSMO_Area_square_ang 233

PM7_COSMO_Volue_cubic_ang 247.32

PM7_Electron_Affinity_ev 1.823

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -5.7055

PM7_Electronigativity_ev 5.7055

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 4.192238280746942

OPENEYE_Name methyl 9-oxo-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12),10-pentaene-11-carboxylate

SMILES c1cc2c3c(c1)ncn3c(cc2=O)C(=O)OC

Canonical_SMILES COC(=O)c1cc(=O)c2c3n1cnc3ccc2

InChI 1/C12H8N2O3/c1-17-12(16)9-5-10(15)7-3-2-4-8-11(7)14(9)6-13-8/h2-6H,1H3

InChI_3D 1S/C12H8N2O3/c1-17-12(16)9-5-10(15)7-3-2-4-8-11(7)14(9)6-13-8/h2-6H,1H3

AuxInfo 1/0/N:12,1,2,3,8,4,5,6,10,9,7,11,13,14,15,16,17/rA:25nCCCCCCCCCCCCNNOOOHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;;s5s8;d8;s10;;d4s6;s4s7s10;d9;d11;s11s12;s1;s2;s3;s4;s8;s12;s12;s12;/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;3.4805,-.0074,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3505,1.502,0;5.2154,3.0027,0;.8761,2.5245,0;2.6132,1.498,0;2.5983,-1.5053,0;5.2169,1.0027,0;4.3497,2.502,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.9839,2.8555,0;3.9121,-.2598,0;4.9651,3.4355,0;5.4657,2.5698,0;5.6482,3.253,0;

Duplicates CHEMBL100921

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100921.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100921.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100921.sdf

Formula	C₁₂H₈N₂O₃
MW	228.21
InChIKey	OGPFLYVIYYKOEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
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	0.38
logP	1.0721
PSA	60.67
MR	61.4335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.17032
PM7_Total_Energy_ev	-2838.40564
PM7_Electronic_Energy_ev	-16986.75862
PM7_Dipole_Debye	2.75393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-1.823
PM7_COSMO_Area_square_ang	233
PM7_COSMO_Volue_cubic_ang	247.32
PM7_Electron_Affinity_ev	1.823
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-5.7055
PM7_Electronigativity_ev	5.7055
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	4.192238280746942
OPENEYE_Name	methyl 9-oxo-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12),10-pentaene-11-carboxylate
SMILES	c1cc2c3c(c1)ncn3c(cc2=O)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(=O)c2c3n1cnc3ccc2
InChI	1/C12H8N2O3/c1-17-12(16)9-5-10(15)7-3-2-4-8-11(7)14(9)6-13-8/h2-6H,1H3
InChI_3D	1S/C12H8N2O3/c1-17-12(16)9-5-10(15)7-3-2-4-8-11(7)14(9)6-13-8/h2-6H,1H3
AuxInfo	1/0/N:12,1,2,3,8,4,5,6,10,9,7,11,13,14,15,16,17/rA:25nCCCCCCCCCCCCNNOOOHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;;s5s8;d8;s10;;d4s6;s4s7s10;d9;d11;s11s12;s1;s2;s3;s4;s8;s12;s12;s12;/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;3.4805,-.0074,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3505,1.502,0;5.2154,3.0027,0;.8761,2.5245,0;2.6132,1.498,0;2.5983,-1.5053,0;5.2169,1.0027,0;4.3497,2.502,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.9839,2.8555,0;3.9121,-.2598,0;4.9651,3.4355,0;5.4657,2.5698,0;5.6482,3.253,0;
Duplicates	CHEMBL100921
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100921.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100921.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100921.sdf