CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106014_s0_p7 (6302)

Formula C₁₆H₂₃N₄O₂

MW 303.38

InChIKey VCHKFHNYXXARNR-BSLLTBCHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 1.685

PSA 83.91

MR 87.7138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.37904

PM7_Total_Energy_ev -3603.57409

PM7_Electronic_Energy_ev -27385.05308

PM7_Dipole_Debye 19.5006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.643

PM7_LUMO_Energy_ev -3.512

PM7_COSMO_Area_square_ang 333.68

PM7_COSMO_Volue_cubic_ang 366.93

PM7_Electron_Affinity_ev 3.512

PM7_Ionization_Energy_ev 10.643

PM7_Energy_Gap_ev 7.131

PM7_Global_Hardness_ev 3.5655

PM7_Global_Softness_ev 0.28046557285093254

PM7_Chemical_Potential_ev -7.0775

PM7_Electronigativity_ev 7.0775

PM7_Back_Donation_Energy_ev -0.891375

PM7_Electrophilicity_ev 7.024401381292947

OPENEYE_Name [(1~{S},3~{R})-3-[(6,7-dimethoxyquinoxalin-2-yl)amino]cyclohexyl]ammonium

SMILES c1c2c(cc(c1OC)OC)nc(cn2)NC3CCCC(C3)[NH3+]

Canonical_SMILES COc1cc2nc(cnc2cc1OC)N[C@@H]1CCC[C@@H](C1)[NH3+]

InChI 1/C16H22N4O2/c1-21-14-7-12-13(8-15(14)22-2)20-16(9-18-12)19-11-5-3-4-10(17)6-11/h7-11H,3-6,17H2,1-2H3,(H,19,20)/p+1/fC16H23N4O2/h17,19H/q+1

InChI_3D 1S/C16H22N4O2/c1-21-14-7-12-13(8-15(14)22-2)20-16(9-18-12)19-11-5-3-4-10(17)6-11/h7-11H,3-6,17H2,1-2H3,(H,19,20)/p+1/t10-,11+/m0/s1

AuxInfo 1/1/N:15,16,9,10,11,12,1,2,3,13,14,4,5,6,7,8,19,17,20,18,21,22/F:m/rA:45cCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;;s10s12;s11s12;;;d3s4;s5d8;s13;s8s14;s6s15;s7s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s19;/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;5.9787,-3.8519,0;5.6357,-4.7913,0;5.3311,-3.0831,0;4.0041,-4.2008,0;4.6517,-4.9696,0;4.3406,-3.2536,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;3.7871,-5.472,0;4.3408,-1.5036,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;6.4117,-4.1019,0;6.2997,-3.4686,0;5.6371,-5.2913,0;6.1281,-4.8777,0;5.7642,-2.8331,0;5.1611,-2.6129,0;3.5697,-3.9533,0;3.6842,-4.585,0;4.8245,-5.4388,0;3.8478,-3.1687,0;-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;3.5358,-5.0397,0;4.0383,-5.9043,0;4.7738,-1.2537,0;3.3547,-5.7233,0;

Duplicates CHEMBL106014_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106014_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106014_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106014_s0_p7.sdf

Formula	C₁₆H₂₃N₄O₂
MW	303.38
InChIKey	VCHKFHNYXXARNR-BSLLTBCHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	1.685
PSA	83.91
MR	87.7138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.37904
PM7_Total_Energy_ev	-3603.57409
PM7_Electronic_Energy_ev	-27385.05308
PM7_Dipole_Debye	19.5006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.643
PM7_LUMO_Energy_ev	-3.512
PM7_COSMO_Area_square_ang	333.68
PM7_COSMO_Volue_cubic_ang	366.93
PM7_Electron_Affinity_ev	3.512
PM7_Ionization_Energy_ev	10.643
PM7_Energy_Gap_ev	7.131
PM7_Global_Hardness_ev	3.5655
PM7_Global_Softness_ev	0.28046557285093254
PM7_Chemical_Potential_ev	-7.0775
PM7_Electronigativity_ev	7.0775
PM7_Back_Donation_Energy_ev	-0.891375
PM7_Electrophilicity_ev	7.024401381292947
OPENEYE_Name	[(1~{S},3~{R})-3-[(6,7-dimethoxyquinoxalin-2-yl)amino]cyclohexyl]ammonium
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NC3CCCC(C3)[NH3+]
Canonical_SMILES	COc1cc2nc(cnc2cc1OC)N[C@@H]1CCC[C@@H](C1)[NH3+]
InChI	1/C16H22N4O2/c1-21-14-7-12-13(8-15(14)22-2)20-16(9-18-12)19-11-5-3-4-10(17)6-11/h7-11H,3-6,17H2,1-2H3,(H,19,20)/p+1/fC16H23N4O2/h17,19H/q+1
InChI_3D	1S/C16H22N4O2/c1-21-14-7-12-13(8-15(14)22-2)20-16(9-18-12)19-11-5-3-4-10(17)6-11/h7-11H,3-6,17H2,1-2H3,(H,19,20)/p+1/t10-,11+/m0/s1
AuxInfo	1/1/N:15,16,9,10,11,12,1,2,3,13,14,4,5,6,7,8,19,17,20,18,21,22/F:m/rA:45cCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;;s10s12;s11s12;;;d3s4;s5d8;s13;s8s14;s6s15;s7s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s19;/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;5.9787,-3.8519,0;5.6357,-4.7913,0;5.3311,-3.0831,0;4.0041,-4.2008,0;4.6517,-4.9696,0;4.3406,-3.2536,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;3.7871,-5.472,0;4.3408,-1.5036,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;6.4117,-4.1019,0;6.2997,-3.4686,0;5.6371,-5.2913,0;6.1281,-4.8777,0;5.7642,-2.8331,0;5.1611,-2.6129,0;3.5697,-3.9533,0;3.6842,-4.585,0;4.8245,-5.4388,0;3.8478,-3.1687,0;-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;3.5358,-5.0397,0;4.0383,-5.9043,0;4.7738,-1.2537,0;3.3547,-5.7233,0;
Duplicates	CHEMBL106014_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106014_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106014_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106014_s0_p7.sdf