CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193138_p7 (2535604)

Formula C₁₇H₂₄N₃O

MW 286.4

InChIKey HGZGKSHJUJYNQM-NWIGNVQBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.9474

PSA 75.78

MR 88.5695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.44727

PM7_Total_Energy_ev -3259.41215

PM7_Electronic_Energy_ev -24042.31233

PM7_Dipole_Debye 22.25918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.734

PM7_LUMO_Energy_ev -3.699

PM7_COSMO_Area_square_ang 341.08

PM7_COSMO_Volue_cubic_ang 374.27

PM7_Electron_Affinity_ev 3.699

PM7_Ionization_Energy_ev 10.734

PM7_Energy_Gap_ev 7.035

PM7_Global_Hardness_ev 3.5175

PM7_Global_Softness_ev 0.28429282160625446

PM7_Chemical_Potential_ev -7.2165

PM7_Electronigativity_ev 7.2165

PM7_Back_Donation_Energy_ev -0.879375

PM7_Electrophilicity_ev 7.402682622601279

OPENEYE_Name [(1~{S})-1-[[4-(2-amino-4-pyridyl)phenoxy]methyl]-3-methyl-butyl]ammonium

SMILES c1cc(ccc1c2ccnc(c2)N)OCC(CC(C)C)[NH3+]

Canonical_SMILES CC(C[C@@H](COc1ccc(cc1)c1ccnc(c1)N)[NH3+])C

InChI 1/C17H23N3O/c1-12(2)9-15(18)11-21-16-5-3-13(4-6-16)14-7-8-20-17(19)10-14/h3-8,10,12,15H,9,11,18H2,1-2H3,(H2,19,20)/p+1/fC17H24N3O/h18H,19H2/q+1

InChI_3D 1S/C17H23N3O/c1-12(2)9-15(18)11-21-16-5-3-13(4-6-16)14-7-8-20-17(19)10-14/h3-8,10,12,15H,9,11,18H2,1-2H3,(H2,19,20)/p+1/t15-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,4,5,7,14,6,15,16,8,9,17,10,11,20,19,18,21/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6s8;s3d4;s6;;;;;s12s13s14;s14s15;s7d11;s11;s17;s10s15;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s20;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;0,-3.0104,0;.8675,1.5027,0;3.9641,-5.1444,0;4.3301,-6.5104,0;2.5981,-5.5104,0;.866,-4.5104,0;3.4641,-6.0104,0;1.7321,-5.0104,0;0,2.0104,0;1.735,2.0001,0;1.2321,-5.8764,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.5311,-4.8944,0;4.3971,-5.3944,0;4.2141,-4.7114,0;4.5801,-6.0774,0;4.0801,-6.9434,0;4.7631,-6.7604,0;2.3481,-5.9434,0;2.8481,-5.0774,0;.616,-4.9434,0;1.116,-4.0774,0;3.2141,-6.4434,0;1.9821,-4.5774,0;1.7365,2.5001,0;2.1673,1.7489,0;1.6651,-6.1264,0;.799,-5.6264,0;.9821,-6.3094,0;

Duplicates CHEMBL5193138_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193138_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193138_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193138_p7.sdf

Formula	C₁₇H₂₄N₃O
MW	286.4
InChIKey	HGZGKSHJUJYNQM-NWIGNVQBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.9474
PSA	75.78
MR	88.5695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.44727
PM7_Total_Energy_ev	-3259.41215
PM7_Electronic_Energy_ev	-24042.31233
PM7_Dipole_Debye	22.25918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.734
PM7_LUMO_Energy_ev	-3.699
PM7_COSMO_Area_square_ang	341.08
PM7_COSMO_Volue_cubic_ang	374.27
PM7_Electron_Affinity_ev	3.699
PM7_Ionization_Energy_ev	10.734
PM7_Energy_Gap_ev	7.035
PM7_Global_Hardness_ev	3.5175
PM7_Global_Softness_ev	0.28429282160625446
PM7_Chemical_Potential_ev	-7.2165
PM7_Electronigativity_ev	7.2165
PM7_Back_Donation_Energy_ev	-0.879375
PM7_Electrophilicity_ev	7.402682622601279
OPENEYE_Name	[(1~{S})-1-[[4-(2-amino-4-pyridyl)phenoxy]methyl]-3-methyl-butyl]ammonium
SMILES	c1cc(ccc1c2ccnc(c2)N)OCC(CC(C)C)[NH3+]
Canonical_SMILES	CC(C[C@@H](COc1ccc(cc1)c1ccnc(c1)N)[NH3+])C
InChI	1/C17H23N3O/c1-12(2)9-15(18)11-21-16-5-3-13(4-6-16)14-7-8-20-17(19)10-14/h3-8,10,12,15H,9,11,18H2,1-2H3,(H2,19,20)/p+1/fC17H24N3O/h18H,19H2/q+1
InChI_3D	1S/C17H23N3O/c1-12(2)9-15(18)11-21-16-5-3-13(4-6-16)14-7-8-20-17(19)10-14/h3-8,10,12,15H,9,11,18H2,1-2H3,(H2,19,20)/p+1/t15-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,4,5,7,14,6,15,16,8,9,17,10,11,20,19,18,21/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6s8;s3d4;s6;;;;;s12s13s14;s14s15;s7d11;s11;s17;s10s15;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s20;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;0,-3.0104,0;.8675,1.5027,0;3.9641,-5.1444,0;4.3301,-6.5104,0;2.5981,-5.5104,0;.866,-4.5104,0;3.4641,-6.0104,0;1.7321,-5.0104,0;0,2.0104,0;1.735,2.0001,0;1.2321,-5.8764,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.5311,-4.8944,0;4.3971,-5.3944,0;4.2141,-4.7114,0;4.5801,-6.0774,0;4.0801,-6.9434,0;4.7631,-6.7604,0;2.3481,-5.9434,0;2.8481,-5.0774,0;.616,-4.9434,0;1.116,-4.0774,0;3.2141,-6.4434,0;1.9821,-4.5774,0;1.7365,2.5001,0;2.1673,1.7489,0;1.6651,-6.1264,0;.799,-5.6264,0;.9821,-6.3094,0;
Duplicates	CHEMBL5193138_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193138_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193138_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193138_p7.sdf