CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104011 (4131)

Formula C₁₇H₂₁N₃O₂

MW 299.37

InChIKey WDTKJTQWHUMMDU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

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 3.21

logP 3.3205

PSA 56.27

MR 86.4417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.355

PM7_Total_Energy_ev -3519.09556

PM7_Electronic_Energy_ev -26542.3982

PM7_Dipole_Debye 2.16097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 322.26

PM7_COSMO_Volue_cubic_ang 360.86

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 3.206786275695284

OPENEYE_Name 6,7-dimethoxy-~{N}-[(1~{R},2~{R},4~{S})-norbornan-2-yl]quinoxalin-2-amine

SMILES c1c2c(cc(c1OC)OC)nc(cn2)NC3CC4CCC3C4

Canonical_SMILES COc1cc2nc(cnc2cc1OC)N[C@@H]1C[C@@H]2C[C@H]1CC2

InChI 1/C17H21N3O2/c1-21-15-7-13-14(8-16(15)22-2)20-17(9-18-13)19-12-6-10-3-4-11(12)5-10/h7-12H,3-6H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H21N3O2/c1-21-15-7-13-14(8-16(15)22-2)20-17(9-18-13)19-12-6-10-3-4-11(12)5-10/h7-12H,3-6H2,1-2H3,(H,19,20)/t10-,11+,12+/m0/s1

AuxInfo 1/1/N:16,17,9,10,11,12,1,2,3,13,14,15,4,5,6,7,8,18,20,19,21,22/F:m/rA:43cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;;;s9s11s12;s10s11;s12s14;;;d3s4;s5d8;s8s15;s6s16;s7s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;/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;7.8551,-.9886,0;7.5089,-.0312,0;7.2648,-.6716,0;6.2026,-1.5861,0;7.2141,-1.7561,0;6.5078,.1536,0;5.8564,-.6288,0;-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;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;8.2882,-.7388,0;8.1768,-1.3713,0;7.5119,.4688,0;8.0016,.0536,0;7.5337,-.2501,0;7.7414,-.8228,0;6.2049,-2.0861,0;5.7103,-1.6736,0;7.3875,-2.225,0;6.3378,.6238,0;5.5343,-.2464,0;-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;4.3407,-2.0036,0;

Duplicates CHEMBL104011;CHEMBL104202;CHEMBL108007_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104011.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104011.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104011.sdf

Formula	C₁₇H₂₁N₃O₂
MW	299.37
InChIKey	WDTKJTQWHUMMDU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
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	3.21
logP	3.3205
PSA	56.27
MR	86.4417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.355
PM7_Total_Energy_ev	-3519.09556
PM7_Electronic_Energy_ev	-26542.3982
PM7_Dipole_Debye	2.16097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	322.26
PM7_COSMO_Volue_cubic_ang	360.86
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	3.206786275695284
OPENEYE_Name	6,7-dimethoxy-~{N}-[(1~{R},2~{R},4~{S})-norbornan-2-yl]quinoxalin-2-amine
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NC3CC4CCC3C4
Canonical_SMILES	COc1cc2nc(cnc2cc1OC)N[C@@H]1C[C@@H]2C[C@H]1CC2
InChI	1/C17H21N3O2/c1-21-15-7-13-14(8-16(15)22-2)20-17(9-18-13)19-12-6-10-3-4-11(12)5-10/h7-12H,3-6H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H21N3O2/c1-21-15-7-13-14(8-16(15)22-2)20-17(9-18-13)19-12-6-10-3-4-11(12)5-10/h7-12H,3-6H2,1-2H3,(H,19,20)/t10-,11+,12+/m0/s1
AuxInfo	1/1/N:16,17,9,10,11,12,1,2,3,13,14,15,4,5,6,7,8,18,20,19,21,22/F:m/rA:43cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;;;s9s11s12;s10s11;s12s14;;;d3s4;s5d8;s8s15;s6s16;s7s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;/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;7.8551,-.9886,0;7.5089,-.0312,0;7.2648,-.6716,0;6.2026,-1.5861,0;7.2141,-1.7561,0;6.5078,.1536,0;5.8564,-.6288,0;-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;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;8.2882,-.7388,0;8.1768,-1.3713,0;7.5119,.4688,0;8.0016,.0536,0;7.5337,-.2501,0;7.7414,-.8228,0;6.2049,-2.0861,0;5.7103,-1.6736,0;7.3875,-2.225,0;6.3378,.6238,0;5.5343,-.2464,0;-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;4.3407,-2.0036,0;
Duplicates	CHEMBL104011;CHEMBL104202;CHEMBL108007_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104011.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104011.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104011.sdf