CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106008_t0 (6295)

Formula C₁₆H₁₆N₄O₂

MW 296.33

InChIKey PTOVBCWKFUINHS-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 0

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 1.6

logP 3.2212

PSA 88.74

MR 93.7818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.25598

PM7_Total_Energy_ev -3516.40102

PM7_Electronic_Energy_ev -24468.25493

PM7_Dipole_Debye 3.39229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.084

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 318.99

PM7_COSMO_Volue_cubic_ang 343.4

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.084

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 2.4592690066225167

OPENEYE_Name methyl ~{N}-(8-amino-2-phenyl-3,4-dihydroquinoxalin-6-yl)carbamate

SMILES c1ccc(cc1)C2=Nc3c(cc(cc3N)NC(=O)OC)NC2

Canonical_SMILES COC(=O)Nc1cc(N)c2c(c1)NCC(=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/h2-8,18H,9,17H2,1H3,(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/h2-8,18H,9,17H2,1H3,(H,19,21)

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:38nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s8;;s13;;s9d13;s10s15;s12;s11s14;d14;s14s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s18;s19;s19;s20;/rC:6.0817,-1.5033,0;5.2171,-2.0057,0;6.0847,-.5033,0;4.3466,-1.503,0;5.2143,-.0006,0;.8679,1.5135,0;;4.3408,-.4979,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;-.8704,2.5032,0;3.4735,1.0079,0;-1.7407,4.0007,0;2.6038,-.4989,0;2.6012,1.5124,0;.8676,-1.4978,0;-.8675,1.5032,0;-.0058,3.0057,0;-1.7378,3.0007,0;6.5147,-1.7534,0;5.2177,-2.5057,0;6.5181,-.254,0;3.9143,-1.7543,0;5.2158,.4994,0;.8679,2.0135,0;-.4327,-.2506,0;3.6445,1.4777,0;3.966,.9214,0;-2.2407,3.9992,0;-1.2407,4.0021,0;-1.7422,4.5007,0;2.5999,2.0124,0;1.3005,-1.7479,0;.4345,-1.7477,0;-1.2998,1.2519,0;

Duplicates CHEMBL106008_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106008_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106008_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106008_t0.sdf

Formula	C₁₆H₁₆N₄O₂
MW	296.33
InChIKey	PTOVBCWKFUINHS-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	0
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	1.6
logP	3.2212
PSA	88.74
MR	93.7818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.25598
PM7_Total_Energy_ev	-3516.40102
PM7_Electronic_Energy_ev	-24468.25493
PM7_Dipole_Debye	3.39229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.084
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	318.99
PM7_COSMO_Volue_cubic_ang	343.4
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.084
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	2.4592690066225167
OPENEYE_Name	methyl ~{N}-(8-amino-2-phenyl-3,4-dihydroquinoxalin-6-yl)carbamate
SMILES	c1ccc(cc1)C2=Nc3c(cc(cc3N)NC(=O)OC)NC2
Canonical_SMILES	COC(=O)Nc1cc(N)c2c(c1)NCC(=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/h2-8,18H,9,17H2,1H3,(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/h2-8,18H,9,17H2,1H3,(H,19,21)
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:38nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;s8;;s13;;s9d13;s10s15;s12;s11s14;d14;s14s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s18;s19;s19;s20;/rC:6.0817,-1.5033,0;5.2171,-2.0057,0;6.0847,-.5033,0;4.3466,-1.503,0;5.2143,-.0006,0;.8679,1.5135,0;;4.3408,-.4979,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;-.8704,2.5032,0;3.4735,1.0079,0;-1.7407,4.0007,0;2.6038,-.4989,0;2.6012,1.5124,0;.8676,-1.4978,0;-.8675,1.5032,0;-.0058,3.0057,0;-1.7378,3.0007,0;6.5147,-1.7534,0;5.2177,-2.5057,0;6.5181,-.254,0;3.9143,-1.7543,0;5.2158,.4994,0;.8679,2.0135,0;-.4327,-.2506,0;3.6445,1.4777,0;3.966,.9214,0;-2.2407,3.9992,0;-1.2407,4.0021,0;-1.7422,4.5007,0;2.5999,2.0124,0;1.3005,-1.7479,0;.4345,-1.7477,0;-1.2998,1.2519,0;
Duplicates	CHEMBL106008_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106008_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106008_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106008_t0.sdf