CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105322 (5521)

Formula C₁₇H₂₁N₃O₃

MW 315.37

InChIKey FIQQIMWSRXTHTA-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.2913

PSA 76.5

MR 87.6035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.7253

PM7_Total_Energy_ev -3814.38687

PM7_Electronic_Energy_ev -28689.46047

PM7_Dipole_Debye 1.38139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 331.32

PM7_COSMO_Volue_cubic_ang 372.74

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 3.309780294906166

OPENEYE_Name (1~{S},2~{R},4~{S},5~{R})-5-[(6,7-dimethoxyquinoxalin-2-yl)amino]norbornan-2-ol

SMILES c1c2c(cc(c1OC)OC)nc(cn2)NC3CC4CC3CC4O

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

InChI 1/C17H21N3O3/c1-22-15-6-12-13(7-16(15)23-2)20-17(8-18-12)19-11-4-10-3-9(11)5-14(10)21/h6-11,14,21H,3-5H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H21N3O3/c1-22-15-6-12-13(7-16(15)23-2)20-17(8-18-12)19-11-4-10-3-9(11)5-14(10)21/h6-11,14,21H,3-5H2,1-2H3,(H,19,20)/t9-,10-,11+,14+/m0/s1

AuxInfo 1/1/N:16,17,9,10,11,1,2,3,13,12,14,4,5,15,6,7,8,18,20,19,21,22,23/F:m/rA:44cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;;s9s10;s9s11;s10s13;s11s12;;;d3s4;s5d8;s8s14;s15;s6s16;s7s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;/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;6.4468,-.9454,0;6.2031,-1.5859,0;7.5086,-.0304,0;7.2043,-1.7702,0;6.497,.1391,0;5.8564,-.6288,0;7.8553,-.9876,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;9.3705,-.112,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;6.1781,-1.3671,0;5.9702,-.7944,0;6.2003,-2.0859,0;5.7104,-1.671,0;7.506,.4696,0;8.0008,.0573,0;7.3745,-2.2403,0;6.3233,.6079,0;5.5345,-.2462,0;8.1775,-1.3698,0;-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;9.8036,-.3618,0;

Duplicates CHEMBL105322

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105322.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105322.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105322.sdf

Formula	C₁₇H₂₁N₃O₃
MW	315.37
InChIKey	FIQQIMWSRXTHTA-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.2913
PSA	76.5
MR	87.6035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.7253
PM7_Total_Energy_ev	-3814.38687
PM7_Electronic_Energy_ev	-28689.46047
PM7_Dipole_Debye	1.38139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	331.32
PM7_COSMO_Volue_cubic_ang	372.74
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	3.309780294906166
OPENEYE_Name	(1~{S},2~{R},4~{S},5~{R})-5-[(6,7-dimethoxyquinoxalin-2-yl)amino]norbornan-2-ol
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NC3CC4CC3CC4O
Canonical_SMILES	COc1cc2nc(cnc2cc1OC)N[C@@H]1C[C@@H]2C[C@H]1C[C@H]2O
InChI	1/C17H21N3O3/c1-22-15-6-12-13(7-16(15)23-2)20-17(8-18-12)19-11-4-10-3-9(11)5-14(10)21/h6-11,14,21H,3-5H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H21N3O3/c1-22-15-6-12-13(7-16(15)23-2)20-17(8-18-12)19-11-4-10-3-9(11)5-14(10)21/h6-11,14,21H,3-5H2,1-2H3,(H,19,20)/t9-,10-,11+,14+/m0/s1
AuxInfo	1/1/N:16,17,9,10,11,1,2,3,13,12,14,4,5,15,6,7,8,18,20,19,21,22,23/F:m/rA:44cCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;;s9s10;s9s11;s10s13;s11s12;;;d3s4;s5d8;s8s14;s15;s6s16;s7s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s20;s21;/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;6.4468,-.9454,0;6.2031,-1.5859,0;7.5086,-.0304,0;7.2043,-1.7702,0;6.497,.1391,0;5.8564,-.6288,0;7.8553,-.9876,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;9.3705,-.112,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;6.1781,-1.3671,0;5.9702,-.7944,0;6.2003,-2.0859,0;5.7104,-1.671,0;7.506,.4696,0;8.0008,.0573,0;7.3745,-2.2403,0;6.3233,.6079,0;5.5345,-.2462,0;8.1775,-1.3698,0;-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;9.8036,-.3618,0;
Duplicates	CHEMBL105322
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105322.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105322.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105322.sdf