CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110525 (11383)

Formula C₂₁H₁₃N₃O₃

MW 355.35

InChIKey NJGLKAOBESXCHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.5661

PSA 82.04

MR 99.794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.76032

PM7_Total_Energy_ev -4197.7521

PM7_Electronic_Energy_ev -31769.89029

PM7_Dipole_Debye 4.66236

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -2.253

PM7_COSMO_Area_square_ang 350.85

PM7_COSMO_Volue_cubic_ang 388.67

PM7_Electron_Affinity_ev 2.253

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -5.7945

PM7_Electronigativity_ev 5.7945

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 4.740396759847522

OPENEYE_Name ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene-4-carboxylate

SMILES c1ccc2c(c1)c3ccnc4c3c(n2)-c5cc(cnc5C4=O)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cnc2c(c1)c1nc3ccccc3c3c1c(C2=O)ncc3

InChI 1/C21H13N3O3/c1-2-27-21(26)11-9-14-17-16-13(12-5-3-4-6-15(12)24-17)7-8-22-19(16)20(25)18(14)23-10-11/h3-10H,2H2,1H3

InChI_3D 1S/C21H13N3O3/c1-2-27-21(26)11-9-14-17-16-13(12-5-3-4-6-15(12)24-17)7-8-22-19(16)20(25)18(14)23-10-11/h3-10H,2H2,1H3

AuxInfo 1/0/N:20,21,1,2,3,4,5,7,6,8,13,9,10,12,14,11,15,17,16,18,19,22,23,24,25,26,27/rA:40nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;d3;s5s9;d10;d6;s6d8;d4s9;s11s12;s11;s12;s16s17;s13;;s20;s7d16;s8d17;s14d15;d18;d19;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;/rC:5.2556,4.0941,0;4.3727,4.5991,0;5.2592,3.0689,0;3.494,4.0896,0;5.2514,1.0465,0;.868,1.5286,0;5.2584,.0391,0;;4.3749,2.5587,0;4.378,1.5454,0;3.5029,1.0386,0;1.7465,1.0263,0;-.008,1.0179,0;3.4925,3.0684,0;2.618,1.5412,0;3.5149,.0238,0;1.7495,.0122,0;2.6343,-.4904,0;-.877,1.5127,0;-3.4781,1.997,0;-2.609,1.5022,0;4.3822,-.4739,0;.8792,-.4977,0;2.6127,2.5591,0;2.6403,-1.4904,0;-.8831,2.5126,0;-1.74,1.0074,0;5.6877,4.3457,0;4.3712,5.0991,0;5.6926,2.8196,0;3.0609,4.3395,0;5.683,1.299,0;.8659,2.0286,0;5.693,-.2081,0;-.431,-.2535,0;-3.2307,2.4315,0;-3.7255,1.5624,0;-3.9126,2.2443,0;-2.8564,1.0677,0;-2.3617,1.9367,0;

Duplicates CHEMBL110525

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110525.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110525.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110525.sdf

Formula	C₂₁H₁₃N₃O₃
MW	355.35
InChIKey	NJGLKAOBESXCHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.5661
PSA	82.04
MR	99.794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.76032
PM7_Total_Energy_ev	-4197.7521
PM7_Electronic_Energy_ev	-31769.89029
PM7_Dipole_Debye	4.66236
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-2.253
PM7_COSMO_Area_square_ang	350.85
PM7_COSMO_Volue_cubic_ang	388.67
PM7_Electron_Affinity_ev	2.253
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-5.7945
PM7_Electronigativity_ev	5.7945
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	4.740396759847522
OPENEYE_Name	ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaene-4-carboxylate
SMILES	c1ccc2c(c1)c3ccnc4c3c(n2)-c5cc(cnc5C4=O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cnc2c(c1)c1nc3ccccc3c3c1c(C2=O)ncc3
InChI	1/C21H13N3O3/c1-2-27-21(26)11-9-14-17-16-13(12-5-3-4-6-15(12)24-17)7-8-22-19(16)20(25)18(14)23-10-11/h3-10H,2H2,1H3
InChI_3D	1S/C21H13N3O3/c1-2-27-21(26)11-9-14-17-16-13(12-5-3-4-6-15(12)24-17)7-8-22-19(16)20(25)18(14)23-10-11/h3-10H,2H2,1H3
AuxInfo	1/0/N:20,21,1,2,3,4,5,7,6,8,13,9,10,12,14,11,15,17,16,18,19,22,23,24,25,26,27/rA:40nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;;d3;s5s9;d10;d6;s6d8;d4s9;s11s12;s11;s12;s16s17;s13;;s20;s7d16;s8d17;s14d15;d18;d19;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;/rC:5.2556,4.0941,0;4.3727,4.5991,0;5.2592,3.0689,0;3.494,4.0896,0;5.2514,1.0465,0;.868,1.5286,0;5.2584,.0391,0;;4.3749,2.5587,0;4.378,1.5454,0;3.5029,1.0386,0;1.7465,1.0263,0;-.008,1.0179,0;3.4925,3.0684,0;2.618,1.5412,0;3.5149,.0238,0;1.7495,.0122,0;2.6343,-.4904,0;-.877,1.5127,0;-3.4781,1.997,0;-2.609,1.5022,0;4.3822,-.4739,0;.8792,-.4977,0;2.6127,2.5591,0;2.6403,-1.4904,0;-.8831,2.5126,0;-1.74,1.0074,0;5.6877,4.3457,0;4.3712,5.0991,0;5.6926,2.8196,0;3.0609,4.3395,0;5.683,1.299,0;.8659,2.0286,0;5.693,-.2081,0;-.431,-.2535,0;-3.2307,2.4315,0;-3.7255,1.5624,0;-3.9126,2.2443,0;-2.8564,1.0677,0;-2.3617,1.9367,0;
Duplicates	CHEMBL110525
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110525.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110525.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110525.sdf