CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102465 (2611)

Formula C₁₉H₂₁N₃O₃

MW 339.39

InChIKey SQJJFDDXCQJZOB-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.459

PSA 92.18

MR 94.8245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.72602

PM7_Total_Energy_ev -4062.40783

PM7_Electronic_Energy_ev -31228.37182

PM7_Dipole_Debye 3.68344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 360.27

PM7_COSMO_Volue_cubic_ang 409.36

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 3.425296597257491

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

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

Canonical_SMILES O=C(c1cnc2c(n1)C(C)(C)CC2(C)C)Nc1cccc(c1)C(=O)O

InChI 1/C19H21N3O3/c1-18(2)10-19(3,4)15-14(18)20-9-13(22-15)16(23)21-12-7-5-6-11(8-12)17(24)25/h5-9H,10H2,1-4H3,(H,21,23)(H,24,25)/f/h21,24H

InChI_3D 1S/C19H21N3O3/c1-18(2)10-19(3,4)15-14(18)20-9-13(22-15)16(23)21-12-7-5-6-11(8-12)17(24)25/h5-9H,10H2,1-4H3,(H,21,23)(H,24,25)

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,5,13,6,7,8,9,10,12,11,14,15,20,22,21,24,23,25/E:(1,2)(3,4)(24,25)/F:16,17,18,19,1,2,3,4,5,13,6,7,8,9,10,12,11,14,15,20,22,21,24,25,23/E:(1,2)(3,4)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s9;s6;s8;;s9s13;s10s13;s14;s14;s15;s15;s5d9;s8d10;s7s12;d11;d12;s11;s1;s2;s3;s4;s5;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s25;/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;.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;-.4306,-2.7564,0;-1.7377,-6.5172,0;

Duplicates CHEMBL102465

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102465.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102465.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102465.sdf

Formula	C₁₉H₂₁N₃O₃
MW	339.39
InChIKey	SQJJFDDXCQJZOB-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.459
PSA	92.18
MR	94.8245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.72602
PM7_Total_Energy_ev	-4062.40783
PM7_Electronic_Energy_ev	-31228.37182
PM7_Dipole_Debye	3.68344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	360.27
PM7_COSMO_Volue_cubic_ang	409.36
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	3.425296597257491
OPENEYE_Name	3-[(5,5,7,7-tetramethyl-6~{H}-cyclopenta[b]pyrazine-3-carbonyl)amino]benzoic acid
SMILES	c1cc(cc(c1)NC(=O)c2cnc3c(n2)C(CC3(C)C)(C)C)C(=O)O
Canonical_SMILES	O=C(c1cnc2c(n1)C(C)(C)CC2(C)C)Nc1cccc(c1)C(=O)O
InChI	1/C19H21N3O3/c1-18(2)10-19(3,4)15-14(18)20-9-13(22-15)16(23)21-12-7-5-6-11(8-12)17(24)25/h5-9H,10H2,1-4H3,(H,21,23)(H,24,25)/f/h21,24H
InChI_3D	1S/C19H21N3O3/c1-18(2)10-19(3,4)15-14(18)20-9-13(22-15)16(23)21-12-7-5-6-11(8-12)17(24)25/h5-9H,10H2,1-4H3,(H,21,23)(H,24,25)
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,5,13,6,7,8,9,10,12,11,14,15,20,22,21,24,23,25/E:(1,2)(3,4)(24,25)/F:16,17,18,19,1,2,3,4,5,13,6,7,8,9,10,12,11,14,15,20,22,21,24,25,23/E:(1,2)(3,4)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s9;s6;s8;;s9s13;s10s13;s14;s14;s15;s15;s5d9;s8d10;s7s12;d11;d12;s11;s1;s2;s3;s4;s5;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s25;/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;.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;-.4306,-2.7564,0;-1.7377,-6.5172,0;
Duplicates	CHEMBL102465
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102465.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102465.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102465.sdf