CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104477 (4652)

Formula C₁₆H₂₀N₂O₃

MW 288.35

InChIKey BEFUAVPFBGOHKT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.3585

PSA 53.47

MR 80.935

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.50875

PM7_Total_Energy_ev -3492.31743

PM7_Electronic_Energy_ev -25164.66318

PM7_Dipole_Debye 4.60138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 315.71

PM7_COSMO_Volue_cubic_ang 342.09

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 3.3252286686038834

OPENEYE_Name 2-(cyclohexoxy)-6,7-dimethoxy-quinoxaline

SMILES c1c2c(cc(c1OC)OC)nc(cn2)OC3CCCCC3

Canonical_SMILES COc1cc2nc(OC3CCCCC3)cnc2cc1OC

InChI 1/C16H20N2O3/c1-19-14-8-12-13(9-15(14)20-2)18-16(10-17-12)21-11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3

InChI_3D 1S/C16H20N2O3/c1-19-14-8-12-13(9-15(14)20-2)18-16(10-17-12)21-11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3

AuxInfo 1/0/N:15,16,9,10,11,12,13,1,2,3,14,4,5,6,7,8,17,18,19,20,21/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;s10;s11;s12s13;;;d3s4;s5d8;s6s15;s7s16;s8s14;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4748,-1.0035,0;7.8355,-.982,0;7.1934,-1.7486,0;7.4982,-.0406,0;6.2038,-1.572,0;6.5086,.136,0;5.8564,-.6288,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8675,.4975,0;-.8653,-1.5069,0;4.3408,-1.5036,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;8.2693,-.7333,0;8.1565,-1.3654,0;7.6263,-1.9987,0;7.0218,-2.2183,0;7.4997,.4594,0;7.9909,.0443,0;6.2037,-2.072,0;5.7116,-1.6597,0;6.0771,.3886,0;6.6815,.6052,0;5.5366,-.2445,0;-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;

Duplicates CHEMBL104477

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104477.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104477.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104477.sdf

Formula	C₁₆H₂₀N₂O₃
MW	288.35
InChIKey	BEFUAVPFBGOHKT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.3585
PSA	53.47
MR	80.935
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.50875
PM7_Total_Energy_ev	-3492.31743
PM7_Electronic_Energy_ev	-25164.66318
PM7_Dipole_Debye	4.60138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	315.71
PM7_COSMO_Volue_cubic_ang	342.09
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	3.3252286686038834
OPENEYE_Name	2-(cyclohexoxy)-6,7-dimethoxy-quinoxaline
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)OC3CCCCC3
Canonical_SMILES	COc1cc2nc(OC3CCCCC3)cnc2cc1OC
InChI	1/C16H20N2O3/c1-19-14-8-12-13(9-15(14)20-2)18-16(10-17-12)21-11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3
InChI_3D	1S/C16H20N2O3/c1-19-14-8-12-13(9-15(14)20-2)18-16(10-17-12)21-11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3
AuxInfo	1/0/N:15,16,9,10,11,12,13,1,2,3,14,4,5,6,7,8,17,18,19,20,21/E:(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;s10;s11;s12s13;;;d3s4;s5d8;s6s15;s7s16;s8s14;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4748,-1.0035,0;7.8355,-.982,0;7.1934,-1.7486,0;7.4982,-.0406,0;6.2038,-1.572,0;6.5086,.136,0;5.8564,-.6288,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8675,.4975,0;-.8653,-1.5069,0;4.3408,-1.5036,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;8.2693,-.7333,0;8.1565,-1.3654,0;7.6263,-1.9987,0;7.0218,-2.2183,0;7.4997,.4594,0;7.9909,.0443,0;6.2037,-2.072,0;5.7116,-1.6597,0;6.0771,.3886,0;6.6815,.6052,0;5.5366,-.2445,0;-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;
Duplicates	CHEMBL104477
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104477.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104477.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104477.sdf