CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105313 (5512)

Formula C₂₀H₂₃N₃O₃

MW 353.42

InChIKey BAFSLDDOOCWFLC-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.5474

PSA 81.18

MR 99.1447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.01501

PM7_Total_Energy_ev -4211.93824

PM7_Electronic_Energy_ev -33333.85465

PM7_Dipole_Debye 6.59757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -1.24

PM7_COSMO_Area_square_ang 380.95

PM7_COSMO_Volue_cubic_ang 431.39

PM7_Electron_Affinity_ev 1.24

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 3.3882519218449714

OPENEYE_Name methyl 3-[(5,5,7,7-tetramethyl-6~{H}-cyclopenta[b]pyrazine-3-carbonyl)amino]benzoate

SMILES c1cc(cc(c1)NC(=O)c2cnc3c(n2)C(CC3(C)C)(C)C)C(=O)OC

Canonical_SMILES COC(=O)c1cccc(c1)NC(=O)c1cnc2c(n1)C(C)(C)CC2(C)C

InChI 1/C20H23N3O3/c1-19(2)11-20(3,4)16-15(19)21-10-14(23-16)17(24)22-13-8-6-7-12(9-13)18(25)26-5/h6-10H,11H2,1-5H3,(H,22,24)/f/h22H

InChI_3D 1S/C20H23N3O3/c1-19(2)11-20(3,4)16-15(19)21-10-14(23-16)17(24)22-13-8-6-7-12(9-13)18(25)26-5/h6-10H,11H2,1-5H3,(H,22,24)

AuxInfo 1/1/N:16,17,18,19,20,1,2,3,4,5,13,6,7,8,9,10,12,11,14,15,21,23,22,25,24,26/E:(1,2)(3,4)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s9;s6;s8;;s9s13;s10s13;s14;s14;s15;s15;;s5d9;s8d10;s7s12;d11;d12;s11s20;s1;s2;s3;s4;s5;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-3.4732,-3.0158,0;-3.4689,-4.0159,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;;-2.6036,-4.5172,0;-1.7292,-3.0082,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-2.6036,-5.5172,0;-.8653,-1.507,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;2.2871,1.2246,0;4.2093,1.186,0;4.2093,-2.1935,0;2.287,-2.2319,0;-1.7377,-7.0172,0;.868,.5079,0;.868,-1.5037,0;-.8639,-2.507,0;-3.4697,-6.0171,0;-1.732,-1.0082,0;-1.7376,-6.0172,0;-3.9069,-2.7671,0;-3.9016,-4.2665,0;-2.6055,-2.012,0;-1.3011,-4.264,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;1.8304,1.0213,0;2.7439,1.4279,0;2.0838,1.6814,0;3.9593,1.619,0;4.4593,.753,0;4.6423,1.436,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;1.8302,-2.0285,0;2.7438,-2.4353,0;2.0836,-2.6887,0;-1.2377,-7.0172,0;-2.2377,-7.0172,0;-1.7377,-7.5172,0;-.4306,-2.7564,0;

Duplicates CHEMBL105313

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105313.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105313.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105313.sdf

Formula	C₂₀H₂₃N₃O₃
MW	353.42
InChIKey	BAFSLDDOOCWFLC-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.5474
PSA	81.18
MR	99.1447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.01501
PM7_Total_Energy_ev	-4211.93824
PM7_Electronic_Energy_ev	-33333.85465
PM7_Dipole_Debye	6.59757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-1.24
PM7_COSMO_Area_square_ang	380.95
PM7_COSMO_Volue_cubic_ang	431.39
PM7_Electron_Affinity_ev	1.24
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	3.3882519218449714
OPENEYE_Name	methyl 3-[(5,5,7,7-tetramethyl-6~{H}-cyclopenta[b]pyrazine-3-carbonyl)amino]benzoate
SMILES	c1cc(cc(c1)NC(=O)c2cnc3c(n2)C(CC3(C)C)(C)C)C(=O)OC
Canonical_SMILES	COC(=O)c1cccc(c1)NC(=O)c1cnc2c(n1)C(C)(C)CC2(C)C
InChI	1/C20H23N3O3/c1-19(2)11-20(3,4)16-15(19)21-10-14(23-16)17(24)22-13-8-6-7-12(9-13)18(25)26-5/h6-10H,11H2,1-5H3,(H,22,24)/f/h22H
InChI_3D	1S/C20H23N3O3/c1-19(2)11-20(3,4)16-15(19)21-10-14(23-16)17(24)22-13-8-6-7-12(9-13)18(25)26-5/h6-10H,11H2,1-5H3,(H,22,24)
AuxInfo	1/1/N:16,17,18,19,20,1,2,3,4,5,13,6,7,8,9,10,12,11,14,15,21,23,22,25,24,26/E:(1,2)(3,4)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s9;s6;s8;;s9s13;s10s13;s14;s14;s15;s15;;s5d9;s8d10;s7s12;d11;d12;s11s20;s1;s2;s3;s4;s5;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:-3.4732,-3.0158,0;-3.4689,-4.0159,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;;-2.6036,-4.5172,0;-1.7292,-3.0082,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-2.6036,-5.5172,0;-.8653,-1.507,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;2.2871,1.2246,0;4.2093,1.186,0;4.2093,-2.1935,0;2.287,-2.2319,0;-1.7377,-7.0172,0;.868,.5079,0;.868,-1.5037,0;-.8639,-2.507,0;-3.4697,-6.0171,0;-1.732,-1.0082,0;-1.7376,-6.0172,0;-3.9069,-2.7671,0;-3.9016,-4.2665,0;-2.6055,-2.012,0;-1.3011,-4.264,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;1.8304,1.0213,0;2.7439,1.4279,0;2.0838,1.6814,0;3.9593,1.619,0;4.4593,.753,0;4.6423,1.436,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;1.8302,-2.0285,0;2.7438,-2.4353,0;2.0836,-2.6887,0;-1.2377,-7.0172,0;-2.2377,-7.0172,0;-1.7377,-7.5172,0;-.4306,-2.7564,0;
Duplicates	CHEMBL105313
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105313.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105313.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105313.sdf