CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102016_t1 (2170)

Formula C₁₇H₁₇N₃O₂

MW 295.34

InChIKey DTBQEBXAOMBDJJ-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 1

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 2.26

logP 3.4694

PSA 76.71

MR 94.0816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.70365

PM7_Total_Energy_ev -3466.08618

PM7_Electronic_Energy_ev -24740.13772

PM7_Dipole_Debye 6.43824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.111

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 323.42

PM7_COSMO_Volue_cubic_ang 351.04

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.111

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -4.394

PM7_Electronigativity_ev 4.394

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 2.597153080441216

OPENEYE_Name ethyl (2~{R})-8-amino-2-phenyl-1,2-dihydroquinoxaline-6-carboxylate

SMILES c1ccc(cc1)C2C=Nc3cc(cc(c3N2)N)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cc(N)c2c(c1)N=C[C@H](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/h3-10,15,20H,2,18H2,1H3

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/h3-10,15,20H,2,18H2,1H3/t15-/m0/s1

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:39cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;s8;s9;s13;;s16;s10s13;s11d15;s12;d14;s14s17;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s16;s16;s17;s17;s18;s20;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;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;.8679,.5078,0;3.4735,.0022,0;-.8653,-1.5069,0;3.4748,-1.0035,0;-2.5945,-3.5094,0;-1.7292,-3.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;.8679,1.5078,0;-1.732,-1.0082,0;-.8639,-2.5069,0;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;-2.3439,-3.942,0;-2.8451,-3.0767,0;-3.0272,-3.76,0;-1.9798,-2.5755,0;-1.4786,-3.4408,0;2.5999,1.0067,0;.4349,1.7578,0;1.3009,1.7578,0;

Duplicates CHEMBL102016_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102016_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102016_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102016_t1.sdf

Formula	C₁₇H₁₇N₃O₂
MW	295.34
InChIKey	DTBQEBXAOMBDJJ-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	1
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	2.26
logP	3.4694
PSA	76.71
MR	94.0816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.70365
PM7_Total_Energy_ev	-3466.08618
PM7_Electronic_Energy_ev	-24740.13772
PM7_Dipole_Debye	6.43824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.111
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	323.42
PM7_COSMO_Volue_cubic_ang	351.04
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.111
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-4.394
PM7_Electronigativity_ev	4.394
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	2.597153080441216
OPENEYE_Name	ethyl (2~{R})-8-amino-2-phenyl-1,2-dihydroquinoxaline-6-carboxylate
SMILES	c1ccc(cc1)C2C=Nc3cc(cc(c3N2)N)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cc(N)c2c(c1)N=C[C@H](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/h3-10,15,20H,2,18H2,1H3
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/h3-10,15,20H,2,18H2,1H3/t15-/m0/s1
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:39cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;s8;s9;s13;;s16;s10s13;s11d15;s12;d14;s14s17;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s16;s16;s17;s17;s18;s20;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;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;.8679,.5078,0;3.4735,.0022,0;-.8653,-1.5069,0;3.4748,-1.0035,0;-2.5945,-3.5094,0;-1.7292,-3.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;.8679,1.5078,0;-1.732,-1.0082,0;-.8639,-2.5069,0;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;-2.3439,-3.942,0;-2.8451,-3.0767,0;-3.0272,-3.76,0;-1.9798,-2.5755,0;-1.4786,-3.4408,0;2.5999,1.0067,0;.4349,1.7578,0;1.3009,1.7578,0;
Duplicates	CHEMBL102016_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102016_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102016_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102016_t1.sdf