CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105364 (5563)

Formula C₁₆H₁₅N₃O₂

MW 281.31

InChIKey ODFKDTMBDLHPKM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

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 2.69

logP 3.4636

PSA 56.27

MR 82.0657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.34228

PM7_Total_Energy_ev -3314.6783

PM7_Electronic_Energy_ev -22826.56434

PM7_Dipole_Debye 0.59467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -1.424

PM7_COSMO_Area_square_ang 305.06

PM7_COSMO_Volue_cubic_ang 331.76

PM7_Electron_Affinity_ev 1.424

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.044

PM7_Global_Hardness_ev 3.522

PM7_Global_Softness_ev 0.2839295854628052

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -0.8805

PM7_Electrophilicity_ev 3.4728727995457125

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

SMILES c1ccc(cc1)Nc2cnc3cc(c(cc3n2)OC)OC

Canonical_SMILES COc1cc2nc(cnc2cc1OC)Nc1ccccc1

InChI 1/C16H15N3O2/c1-20-14-8-12-13(9-15(14)21-2)19-16(10-17-12)18-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H15N3O2/c1-20-14-8-12-13(9-15(14)21-2)19-16(10-17-12)18-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,11,9,10,12,13,14,17,19,18,20,21/E:(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7s9;d4s5;s6;s7d12;s8;;;d8s9;s10d14;s11s14;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s19;/rC:4.3404,-4.514,0;3.473,-4.0164,0;5.208,-4.0166,0;3.4731,-3.0112,0;5.2081,-3.0114,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;4.3407,-2.5036,0;;0,-1.0057,0;3.4748,-1.0035,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.8675,.4975,0;-.8653,-1.5069,0;4.3404,-5.014,0;3.0403,-4.267,0;5.6406,-4.2673,0;3.0394,-2.7624,0;5.6419,-2.7627,0;.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;4.7738,-1.2537,0;

Duplicates CHEMBL105364

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105364.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105364.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105364.sdf

Formula	C₁₆H₁₅N₃O₂
MW	281.31
InChIKey	ODFKDTMBDLHPKM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
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	2.69
logP	3.4636
PSA	56.27
MR	82.0657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.34228
PM7_Total_Energy_ev	-3314.6783
PM7_Electronic_Energy_ev	-22826.56434
PM7_Dipole_Debye	0.59467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-1.424
PM7_COSMO_Area_square_ang	305.06
PM7_COSMO_Volue_cubic_ang	331.76
PM7_Electron_Affinity_ev	1.424
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.044
PM7_Global_Hardness_ev	3.522
PM7_Global_Softness_ev	0.2839295854628052
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-0.8805
PM7_Electrophilicity_ev	3.4728727995457125
OPENEYE_Name	6,7-dimethoxy-~{N}-phenyl-quinoxalin-2-amine
SMILES	c1ccc(cc1)Nc2cnc3cc(c(cc3n2)OC)OC
Canonical_SMILES	COc1cc2nc(cnc2cc1OC)Nc1ccccc1
InChI	1/C16H15N3O2/c1-20-14-8-12-13(9-15(14)21-2)19-16(10-17-12)18-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H15N3O2/c1-20-14-8-12-13(9-15(14)21-2)19-16(10-17-12)18-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,11,9,10,12,13,14,17,19,18,20,21/E:(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7s9;d4s5;s6;s7d12;s8;;;d8s9;s10d14;s11s14;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s19;/rC:4.3404,-4.514,0;3.473,-4.0164,0;5.208,-4.0166,0;3.4731,-3.0112,0;5.2081,-3.0114,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;4.3407,-2.5036,0;;0,-1.0057,0;3.4748,-1.0035,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.8675,.4975,0;-.8653,-1.5069,0;4.3404,-5.014,0;3.0403,-4.267,0;5.6406,-4.2673,0;3.0394,-2.7624,0;5.6419,-2.7627,0;.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;4.7738,-1.2537,0;
Duplicates	CHEMBL105364
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105364.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105364.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105364.sdf