CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106547 (6915)

Formula C₁₇H₁₅N₃O₂

MW 293.32

InChIKey KPUWODBWSOYGGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.6369

PSA 78.1

MR 85.4649

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.83105

PM7_Total_Energy_ev -3438.90917

PM7_Electronic_Energy_ev -23743.40033

PM7_Dipole_Debye 4.83662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev -1.49

PM7_COSMO_Area_square_ang 320.81

PM7_COSMO_Volue_cubic_ang 344.97

PM7_Electron_Affinity_ev 1.49

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 3.556543125625268

OPENEYE_Name ethyl 8-amino-2-phenyl-quinoxaline-6-carboxylate

SMILES c1ccc(cc1)c2cnc3cc(cc(c3n2)N)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cc(N)c2c(c1)ncc(n2)c1ccccc1

InChI 1/C17H15N3O2/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/h3-10H,2,18H2,1H3

InChI_3D 1S/C17H15N3O2/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/h3-10H,2,18H2,1H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,7,6,8,9,10,13,11,14,12,15,20,18,19,21,22/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6;s11;d7s12;d8s9;s10;;s16;s8d11;d12s14;s13;d15;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s20;s20;/rC:6.0802,1.5081,0;6.0833,.5081,0;5.2154,2.0104,0;5.213,.0052,0;4.3451,1.5076,0;.8679,-1.5035,0;;3.4748,-1.0035,0;4.3394,.5024,0;0,-1.0057,0;1.7371,-1.0057,0;1.7358,0,0;.8679,.5078,0;3.4735,.0022,0;-.8653,-1.5069,0;-2.5945,-3.5094,0;-1.7292,-3.0082,0;2.6038,-1.5046,0;2.6012,.5067,0;.8679,1.5078,0;-1.732,-1.0082,0;-.8639,-2.5069,0;6.5131,1.7582,0;6.5168,.2588,0;5.216,2.5104,0;5.2146,-.4948,0;3.9127,1.7587,0;.8677,-2.0035,0;-.4337,.2487,0;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;.4349,1.7578,0;1.3009,1.7578,0;

Duplicates CHEMBL106547

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106547.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106547.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106547.sdf

Formula	C₁₇H₁₅N₃O₂
MW	293.32
InChIKey	KPUWODBWSOYGGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.6369
PSA	78.1
MR	85.4649
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.83105
PM7_Total_Energy_ev	-3438.90917
PM7_Electronic_Energy_ev	-23743.40033
PM7_Dipole_Debye	4.83662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	-1.49
PM7_COSMO_Area_square_ang	320.81
PM7_COSMO_Volue_cubic_ang	344.97
PM7_Electron_Affinity_ev	1.49
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	3.556543125625268
OPENEYE_Name	ethyl 8-amino-2-phenyl-quinoxaline-6-carboxylate
SMILES	c1ccc(cc1)c2cnc3cc(cc(c3n2)N)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cc(N)c2c(c1)ncc(n2)c1ccccc1
InChI	1/C17H15N3O2/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/h3-10H,2,18H2,1H3
InChI_3D	1S/C17H15N3O2/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/h3-10H,2,18H2,1H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,7,6,8,9,10,13,11,14,12,15,20,18,19,21,22/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6;s11;d7s12;d8s9;s10;;s16;s8d11;d12s14;s13;d15;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s20;s20;/rC:6.0802,1.5081,0;6.0833,.5081,0;5.2154,2.0104,0;5.213,.0052,0;4.3451,1.5076,0;.8679,-1.5035,0;;3.4748,-1.0035,0;4.3394,.5024,0;0,-1.0057,0;1.7371,-1.0057,0;1.7358,0,0;.8679,.5078,0;3.4735,.0022,0;-.8653,-1.5069,0;-2.5945,-3.5094,0;-1.7292,-3.0082,0;2.6038,-1.5046,0;2.6012,.5067,0;.8679,1.5078,0;-1.732,-1.0082,0;-.8639,-2.5069,0;6.5131,1.7582,0;6.5168,.2588,0;5.216,2.5104,0;5.2146,-.4948,0;3.9127,1.7587,0;.8677,-2.0035,0;-.4337,.2487,0;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;.4349,1.7578,0;1.3009,1.7578,0;
Duplicates	CHEMBL106547
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106547.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106547.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106547.sdf