CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108216 (8781)

Formula C₁₆H₁₅N₃

MW 249.31

InChIKey BSRAKZVKBHOFAV-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.0632

PSA 37.81

MR 79.0137

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.56604

PM7_Total_Energy_ev -2725.42557

PM7_Electronic_Energy_ev -18601.72723

PM7_Dipole_Debye 1.45846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 287.35

PM7_COSMO_Volue_cubic_ang 309.47

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 3.2501098203004353

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

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

Canonical_SMILES Cc1cc2ncc(nc2cc1C)Nc1ccccc1

InChI 1/C16H15N3/c1-11-8-14-15(9-12(11)2)19-16(10-17-14)18-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H15N3/c1-11-8-14-15(9-12(11)2)19-16(10-17-14)18-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,19)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,10,13,11,12,14,17,19,18/E:(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7s9;s6;s7s11;d4s5;d8;s9;s10;s8d11;d12s14;s13s14;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;;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;4.3406,-2.5036,0;3.4748,-1.0035,0;-.8675,.4975,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;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;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;-.6147,-1.9396,0;4.7738,-1.2537,0;

Duplicates CHEMBL108216

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108216.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108216.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108216.sdf

Formula	C₁₆H₁₅N₃
MW	249.31
InChIKey	BSRAKZVKBHOFAV-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.0632
PSA	37.81
MR	79.0137
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.56604
PM7_Total_Energy_ev	-2725.42557
PM7_Electronic_Energy_ev	-18601.72723
PM7_Dipole_Debye	1.45846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	287.35
PM7_COSMO_Volue_cubic_ang	309.47
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	3.2501098203004353
OPENEYE_Name	6,7-dimethyl-~{N}-phenyl-quinoxalin-2-amine
SMILES	c1ccc(cc1)Nc2cnc3cc(c(cc3n2)C)C
Canonical_SMILES	Cc1cc2ncc(nc2cc1C)Nc1ccccc1
InChI	1/C16H15N3/c1-11-8-14-15(9-12(11)2)19-16(10-17-14)18-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H15N3/c1-11-8-14-15(9-12(11)2)19-16(10-17-14)18-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,19)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,10,13,11,12,14,17,19,18/E:(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;d7s9;s6;s7s11;d4s5;d8;s9;s10;s8d11;d12s14;s13s14;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;;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;4.3406,-2.5036,0;3.4748,-1.0035,0;-.8675,.4975,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;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;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;-.6147,-1.9396,0;4.7738,-1.2537,0;
Duplicates	CHEMBL108216
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108216.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108216.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108216.sdf