CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107063 (7504)

Formula C₂₂H₂₅N₃O₅

MW 411.46

InChIKey UHSGEXCSWRRCFB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.334

PSA 107.48

MR 110.424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.34198

PM7_Total_Energy_ev -5075.23

PM7_Electronic_Energy_ev -41869.28361

PM7_Dipole_Debye 8.14722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -1.32

PM7_COSMO_Area_square_ang 435.25

PM7_COSMO_Volue_cubic_ang 491

PM7_Electron_Affinity_ev 1.32

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 3.5153348841625522

OPENEYE_Name dimethyl 5-[(5,5,7,7-tetramethyl-6~{H}-cyclopenta[b]pyrazine-3-carbonyl)amino]benzene-1,3-dicarboxylate

SMILES c1c(cc(cc1C(=O)OC)NC(=O)c2cnc3c(n2)C(CC3(C)C)(C)C)C(=O)OC

Canonical_SMILES COC(=O)c1cc(cc(c1)C(=O)OC)NC(=O)c1cnc2c(n1)C(C)(C)CC2(C)C

InChI 1/C22H25N3O5/c1-21(2)11-22(3,4)17-16(21)23-10-15(25-17)18(26)24-14-8-12(19(27)29-5)7-13(9-14)20(28)30-6/h7-10H,11H2,1-6H3,(H,24,26)/f/h24H

InChI_3D 1S/C22H25N3O5/c1-21(2)11-22(3,4)17-16(21)23-10-15(25-17)18(26)24-14-8-12(19(27)29-5)7-13(9-14)20(28)30-6/h7-10H,11H2,1-6H3,(H,24,26)

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,3,4,14,5,6,7,8,9,10,13,11,12,15,16,23,25,24,28,26,27,29,30/E:(1,2)(3,4)(5,6)(8,9)(12,13)(19,20)(27,28)(29,30)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;d4;;s9;s5;s6;s8;;s9s14;s10s14;s15;s15;s16;s16;;;s4d9;s8d10;s7s13;d11;d12;d13;s11s21;s12s22;s1;s2;s3;s4;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:-3.4689,-4.0159,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;;-3.4732,-3.0158,0;-2.6036,-4.5172,0;-1.7292,-3.0082,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.3406,-2.5183,0;-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;-5.2109,-1.0208,0;-1.7377,-7.0172,0;.868,.5079,0;.868,-1.5037,0;-.8639,-2.507,0;-5.2052,-3.0208,0;-3.4697,-6.0171,0;-1.732,-1.0082,0;-4.3435,-1.5183,0;-1.7376,-6.0172,0;-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;-4.9622,-.5871,0;-5.4597,-1.4545,0;-5.6447,-.772,0;-1.2377,-7.0172,0;-2.2377,-7.0172,0;-1.7377,-7.5172,0;-.4306,-2.7564,0;

Duplicates CHEMBL107063

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107063.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107063.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107063.sdf

Formula	C₂₂H₂₅N₃O₅
MW	411.46
InChIKey	UHSGEXCSWRRCFB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.334
PSA	107.48
MR	110.424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.34198
PM7_Total_Energy_ev	-5075.23
PM7_Electronic_Energy_ev	-41869.28361
PM7_Dipole_Debye	8.14722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-1.32
PM7_COSMO_Area_square_ang	435.25
PM7_COSMO_Volue_cubic_ang	491
PM7_Electron_Affinity_ev	1.32
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	3.5153348841625522
OPENEYE_Name	dimethyl 5-[(5,5,7,7-tetramethyl-6~{H}-cyclopenta[b]pyrazine-3-carbonyl)amino]benzene-1,3-dicarboxylate
SMILES	c1c(cc(cc1C(=O)OC)NC(=O)c2cnc3c(n2)C(CC3(C)C)(C)C)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(cc(c1)C(=O)OC)NC(=O)c1cnc2c(n1)C(C)(C)CC2(C)C
InChI	1/C22H25N3O5/c1-21(2)11-22(3,4)17-16(21)23-10-15(25-17)18(26)24-14-8-12(19(27)29-5)7-13(9-14)20(28)30-6/h7-10H,11H2,1-6H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H25N3O5/c1-21(2)11-22(3,4)17-16(21)23-10-15(25-17)18(26)24-14-8-12(19(27)29-5)7-13(9-14)20(28)30-6/h7-10H,11H2,1-6H3,(H,24,26)
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,3,4,14,5,6,7,8,9,10,13,11,12,15,16,23,25,24,28,26,27,29,30/E:(1,2)(3,4)(5,6)(8,9)(12,13)(19,20)(27,28)(29,30)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;d4;;s9;s5;s6;s8;;s9s14;s10s14;s15;s15;s16;s16;;;s4d9;s8d10;s7s13;d11;d12;d13;s11s21;s12s22;s1;s2;s3;s4;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:-3.4689,-4.0159,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;;-3.4732,-3.0158,0;-2.6036,-4.5172,0;-1.7292,-3.0082,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.3406,-2.5183,0;-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;-5.2109,-1.0208,0;-1.7377,-7.0172,0;.868,.5079,0;.868,-1.5037,0;-.8639,-2.507,0;-5.2052,-3.0208,0;-3.4697,-6.0171,0;-1.732,-1.0082,0;-4.3435,-1.5183,0;-1.7376,-6.0172,0;-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;-4.9622,-.5871,0;-5.4597,-1.4545,0;-5.6447,-.772,0;-1.2377,-7.0172,0;-2.2377,-7.0172,0;-1.7377,-7.5172,0;-.4306,-2.7564,0;
Duplicates	CHEMBL107063
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107063.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107063.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107063.sdf