CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106008_t1 (6296)

Formula C₁₆H₁₆N₄O₂

MW 296.33

InChIKey AHUKRUJXYQDJKJ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 3.544

PSA 88.74

MR 93.7818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.72072

PM7_Total_Energy_ev -3515.97838

PM7_Electronic_Energy_ev -24765.36056

PM7_Dipole_Debye 2.54647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.733

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 317.05

PM7_COSMO_Volue_cubic_ang 344.83

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 7.733

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev -4.136

PM7_Electronigativity_ev 4.136

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 2.3778837920489297

OPENEYE_Name methyl ~{N}-[(2~{R})-8-amino-2-phenyl-1,2-dihydroquinoxalin-6-yl]carbamate

SMILES c1ccc(cc1)C2C=Nc3cc(cc(c3N2)N)NC(=O)OC

Canonical_SMILES COC(=O)Nc1cc(N)c2c(c1)N=C[C@H](N2)c1ccccc1

InChI 1/C16H16N4O2/c1-22-16(21)19-11-7-12(17)15-13(8-11)18-9-14(20-15)10-5-3-2-4-6-10/h2-9,14,20H,17H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C16H16N4O2/c1-22-16(21)19-11-7-12(17)15-13(8-11)18-9-14(20-15)10-5-3-2-4-6-10/h2-9,14,20H,17H2,1H3,(H,19,21)/t14-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,7,6,15,8,11,12,10,13,9,14,19,18,20,17,21,22/E:(3,4)(5,6)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s8;;s13;;s9s13;s10d15;s12;s11s14;d14;s14s16;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s16;s16;s17;s19;s19;s20;/rC:4.7599,3.5357,0;5.4049,2.7715,0;3.7745,3.365,0;5.061,1.8269,0;3.4307,2.4205,0;.8679,-1.5035,0;;4.0722,1.6466,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;.8679,.5078,0;3.4735,.0022,0;-1.732,-1.0082,0;3.4748,-1.0035,0;-3.4641,-1.0106,0;2.6012,.5067,0;2.6038,-1.5046,0;.8679,1.5078,0;-.8653,-1.5069,0;-1.7335,-.0082,0;-2.5974,-1.5094,0;4.9309,4.0056,0;5.8971,2.859,0;3.4537,3.7485,0;5.3835,1.4448,0;2.938,2.3351,0;.8677,-2.0035,0;-.4337,.2487,0;3.966,-.0843,0;3.9078,-1.2536,0;-3.7135,-1.444,0;-3.2147,-.5773,0;-3.8975,-.7612,0;2.5999,1.0067,0;.4349,1.7578,0;1.3009,1.7578,0;-.8646,-2.0069,0;

Duplicates CHEMBL106008_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106008_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106008_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106008_t1.sdf

Formula	C₁₆H₁₆N₄O₂
MW	296.33
InChIKey	AHUKRUJXYQDJKJ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	3.544
PSA	88.74
MR	93.7818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.72072
PM7_Total_Energy_ev	-3515.97838
PM7_Electronic_Energy_ev	-24765.36056
PM7_Dipole_Debye	2.54647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.733
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	317.05
PM7_COSMO_Volue_cubic_ang	344.83
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	7.733
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	-4.136
PM7_Electronigativity_ev	4.136
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	2.3778837920489297
OPENEYE_Name	methyl ~{N}-[(2~{R})-8-amino-2-phenyl-1,2-dihydroquinoxalin-6-yl]carbamate
SMILES	c1ccc(cc1)C2C=Nc3cc(cc(c3N2)N)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1cc(N)c2c(c1)N=C[C@H](N2)c1ccccc1
InChI	1/C16H16N4O2/c1-22-16(21)19-11-7-12(17)15-13(8-11)18-9-14(20-15)10-5-3-2-4-6-10/h2-9,14,20H,17H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C16H16N4O2/c1-22-16(21)19-11-7-12(17)15-13(8-11)18-9-14(20-15)10-5-3-2-4-6-10/h2-9,14,20H,17H2,1H3,(H,19,21)/t14-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,7,6,15,8,11,12,10,13,9,14,19,18,20,17,21,22/E:(3,4)(5,6)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s8;;s13;;s9s13;s10d15;s12;s11s14;d14;s14s16;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s16;s16;s17;s19;s19;s20;/rC:4.7599,3.5357,0;5.4049,2.7715,0;3.7745,3.365,0;5.061,1.8269,0;3.4307,2.4205,0;.8679,-1.5035,0;;4.0722,1.6466,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;.8679,.5078,0;3.4735,.0022,0;-1.732,-1.0082,0;3.4748,-1.0035,0;-3.4641,-1.0106,0;2.6012,.5067,0;2.6038,-1.5046,0;.8679,1.5078,0;-.8653,-1.5069,0;-1.7335,-.0082,0;-2.5974,-1.5094,0;4.9309,4.0056,0;5.8971,2.859,0;3.4537,3.7485,0;5.3835,1.4448,0;2.938,2.3351,0;.8677,-2.0035,0;-.4337,.2487,0;3.966,-.0843,0;3.9078,-1.2536,0;-3.7135,-1.444,0;-3.2147,-.5773,0;-3.8975,-.7612,0;2.5999,1.0067,0;.4349,1.7578,0;1.3009,1.7578,0;-.8646,-2.0069,0;
Duplicates	CHEMBL106008_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106008_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106008_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106008_t1.sdf