CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102016_t0 (2169)

Formula C₁₇H₁₇N₃O₂

MW 295.34

InChIKey XUCLQJDIMSSXTC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.1466

PSA 76.71

MR 94.0816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.89596

PM7_Total_Energy_ev -3466.31782

PM7_Electronic_Energy_ev -24446.38901

PM7_Dipole_Debye 2.57877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 324.93

PM7_COSMO_Volue_cubic_ang 349.32

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 2.830700398702527

OPENEYE_Name ethyl 8-amino-2-phenyl-3,4-dihydroquinoxaline-6-carboxylate

SMILES c1ccc(cc1)C2=Nc3c(cc(cc3N)C(=O)OCC)NC2

Canonical_SMILES CCOC(=O)c1cc(N)c2c(c1)NCC(=N2)c1ccccc1

InChI 1/C17H17N3O2/c1-2-22-17(21)12-8-13(18)16-14(9-12)19-10-15(20-16)11-6-4-3-5-7-11/h3-9,19H,2,10,18H2,1H3

InChI_3D 1S/C17H17N3O2/c1-2-22-17(21)12-8-13(18)16-14(9-12)19-10-15(20-16)11-6-4-3-5-7-11/h3-9,19H,2,10,18H2,1H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,7,6,15,8,9,12,11,13,10,14,20,19,18,21,22/E:(4,5)(6,7)/rA:39nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;s8;s9;s13;;s16;s10d13;s11s15;s12;d14;s14s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s17;s17;s19;s20;s20;/rC:6.0817,-1.5033,0;5.217,-2.0057,0;6.0847,-.5033,0;4.3466,-1.503,0;5.2143,-.0006,0;.8679,1.5135,0;;4.3408,-.4979,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;-.8675,1.5032,0;3.4735,1.0079,0;-3.467,1.9957,0;-2.5995,1.4982,0;2.6038,-.4989,0;2.6012,1.5124,0;.8676,-1.4978,0;-.8704,2.5032,0;-1.732,1.0007,0;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;-3.2182,2.4294,0;-3.7157,1.5619,0;-3.9007,2.2444,0;-2.8483,1.0644,0;-2.3508,1.9319,0;2.5999,2.0124,0;.4345,-1.7477,0;1.3005,-1.7479,0;

Duplicates CHEMBL102016_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102016_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102016_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102016_t0.sdf

Formula	C₁₇H₁₇N₃O₂
MW	295.34
InChIKey	XUCLQJDIMSSXTC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.1466
PSA	76.71
MR	94.0816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.89596
PM7_Total_Energy_ev	-3466.31782
PM7_Electronic_Energy_ev	-24446.38901
PM7_Dipole_Debye	2.57877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	324.93
PM7_COSMO_Volue_cubic_ang	349.32
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	2.830700398702527
OPENEYE_Name	ethyl 8-amino-2-phenyl-3,4-dihydroquinoxaline-6-carboxylate
SMILES	c1ccc(cc1)C2=Nc3c(cc(cc3N)C(=O)OCC)NC2
Canonical_SMILES	CCOC(=O)c1cc(N)c2c(c1)NCC(=N2)c1ccccc1
InChI	1/C17H17N3O2/c1-2-22-17(21)12-8-13(18)16-14(9-12)19-10-15(20-16)11-6-4-3-5-7-11/h3-9,19H,2,10,18H2,1H3
InChI_3D	1S/C17H17N3O2/c1-2-22-17(21)12-8-13(18)16-14(9-12)19-10-15(20-16)11-6-4-3-5-7-11/h3-9,19H,2,10,18H2,1H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,7,6,15,8,9,12,11,13,10,14,20,19,18,21,22/E:(4,5)(6,7)/rA:39nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;s8;s9;s13;;s16;s10d13;s11s15;s12;d14;s14s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s17;s17;s19;s20;s20;/rC:6.0817,-1.5033,0;5.217,-2.0057,0;6.0847,-.5033,0;4.3466,-1.503,0;5.2143,-.0006,0;.8679,1.5135,0;;4.3408,-.4979,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;-.8675,1.5032,0;3.4735,1.0079,0;-3.467,1.9957,0;-2.5995,1.4982,0;2.6038,-.4989,0;2.6012,1.5124,0;.8676,-1.4978,0;-.8704,2.5032,0;-1.732,1.0007,0;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;-3.2182,2.4294,0;-3.7157,1.5619,0;-3.9007,2.2444,0;-2.8483,1.0644,0;-2.3508,1.9319,0;2.5999,2.0124,0;.4345,-1.7477,0;1.3005,-1.7479,0;
Duplicates	CHEMBL102016_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102016_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102016_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102016_t0.sdf