CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105066 (5266)

Formula C₁₇H₁₇N₃O₂

MW 295.34

InChIKey BPJNFBNWYDYWFX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.3321

PSA 56.27

MR 86.3147

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.83822

PM7_Total_Energy_ev -3464.62919

PM7_Electronic_Energy_ev -24219.11758

PM7_Dipole_Debye 2.69435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 326.84

PM7_COSMO_Volue_cubic_ang 354.4

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 3.107780195865071

OPENEYE_Name ~{N}-benzyl-6,7-dimethoxy-quinoxalin-2-amine

SMILES c1ccc(cc1)CNc2cnc3cc(c(cc3n2)OC)OC

Canonical_SMILES COc1cc2nc(NCc3ccccc3)cnc2cc1OC

InChI 1/C17H17N3O2/c1-21-15-8-13-14(9-16(15)22-2)20-17(11-18-13)19-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,20)/f/h19H

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

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,17,8,9,10,11,12,13,14,18,20,19,21,22/E:(4,5)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6;d7s10;s6;s7d12;s8;;;s9;d8s10;s11d14;s14s17;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:7.8141,.5012,0;7.8169,-.4988,0;6.9496,1.0038,0;6.9463,-1.0013,0;6.079,.5013,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;6.0729,-.5038,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4748,-1.0035,0;-1.732,-.005,0;-.8639,-2.5069,0;5.2069,-1.0037,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.8675,.4975,0;-.8653,-1.5069,0;8.2472,.7511,0;8.2502,-.7483,0;6.9504,1.5038,0;6.9477,-1.5013,0;5.6467,.7527,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;5.4568,-1.4367,0;4.9569,-.5707,0;4.3407,-2.0036,0;

Duplicates CHEMBL105066

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105066.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105066.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105066.sdf

Formula	C₁₇H₁₇N₃O₂
MW	295.34
InChIKey	BPJNFBNWYDYWFX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.3321
PSA	56.27
MR	86.3147
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.83822
PM7_Total_Energy_ev	-3464.62919
PM7_Electronic_Energy_ev	-24219.11758
PM7_Dipole_Debye	2.69435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	326.84
PM7_COSMO_Volue_cubic_ang	354.4
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	3.107780195865071
OPENEYE_Name	~{N}-benzyl-6,7-dimethoxy-quinoxalin-2-amine
SMILES	c1ccc(cc1)CNc2cnc3cc(c(cc3n2)OC)OC
Canonical_SMILES	COc1cc2nc(NCc3ccccc3)cnc2cc1OC
InChI	1/C17H17N3O2/c1-21-15-8-13-14(9-16(15)22-2)20-17(11-18-13)19-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H17N3O2/c1-21-15-8-13-14(9-16(15)22-2)20-17(11-18-13)19-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,20)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,17,8,9,10,11,12,13,14,18,20,19,21,22/E:(4,5)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6;d7s10;s6;s7d12;s8;;;s9;d8s10;s11d14;s14s17;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:7.8141,.5012,0;7.8169,-.4988,0;6.9496,1.0038,0;6.9463,-1.0013,0;6.079,.5013,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;6.0729,-.5038,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4748,-1.0035,0;-1.732,-.005,0;-.8639,-2.5069,0;5.2069,-1.0037,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.8675,.4975,0;-.8653,-1.5069,0;8.2472,.7511,0;8.2502,-.7483,0;6.9504,1.5038,0;6.9477,-1.5013,0;5.6467,.7527,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;5.4568,-1.4367,0;4.9569,-.5707,0;4.3407,-2.0036,0;
Duplicates	CHEMBL105066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105066.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105066.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105066.sdf