CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198829_p7 (2541768)

Formula C₁₉H₂₇N₄O₃

MW 359.45

InChIKey QWEXPXGCXPEXGZ-WGMDBDCJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 2.8204

PSA 100.98

MR 102.592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.96064

PM7_Total_Energy_ev -4322.35456

PM7_Electronic_Energy_ev -33740.94796

PM7_Dipole_Debye 28.94342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.095

PM7_LUMO_Energy_ev -3.588

PM7_COSMO_Area_square_ang 404.69

PM7_COSMO_Volue_cubic_ang 448.61

PM7_Electron_Affinity_ev 3.588

PM7_Ionization_Energy_ev 11.095

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -7.3415

PM7_Electronigativity_ev 7.3415

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 7.179648627947249

OPENEYE_Name [(1~{S})-1-[[5-[2-(methoxycarbonylamino)-4-pyridyl]-2-pyridyl]oxymethyl]-1,3-dimethyl-butyl]ammonium

SMILES c1cc(ncc1c2ccnc(c2)NC(=O)OC)OCC(C)(CC(C)C)[NH3+]

Canonical_SMILES COC(=O)Nc1nccc(c1)c1ccc(nc1)OC[C@](CC(C)C)([NH3+])C

InChI 1/C19H26N4O3/c1-13(2)10-19(3,20)12-26-17-6-5-15(11-22-17)14-7-8-21-16(9-14)23-18(24)25-4/h5-9,11,13H,10,12,20H2,1-4H3,(H,21,23,24)/p+1/fC19H27N4O3/h20,23H/q+1

InChI_3D 1S/C19H26N4O3/c1-13(2)10-19(3,20)12-26-17-6-5-15(11-22-17)14-7-8-21-16(9-14)23-18(24)25-4/h5-9,11,13H,10,12,20H2,1-4H3,(H,21,23,24)/p+1/t19-/m0/s1

AuxInfo 1/1/N:12,13,14,15,1,2,3,5,4,16,6,17,18,8,7,9,10,11,19,22,20,21,23,24,26,25/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d6;s3d4s7;s4;s2;;;;;;;;s12s13s16;s14s16s17;s5d9;s6d10;s19;s9s11;d11;s10s17;s11s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;s22;/rC:;-.8675,.4975,0;1.7284,-1.0038,0;2.5981,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-.0063,0;-.8675,1.5027,0;4.3317,1.495,0;-2.7468,5.9972,0;-1.7497,7.0001,0;-.7409,4.0031,0;5.1955,2.9962,0;-1.7438,5.0001,0;-1.7379,3.0001,0;-1.7468,6.0001,0;-1.7409,4.0001,0;3.4724,-1.0115,0;0,2.0104,0;-2.7409,3.9972,0;4.3332,.495,0;3.4649,1.9937,0;-1.735,2.0001,0;5.197,1.9963,0;0,-.5,0;-1.3001,.2469,0;1.2947,-1.2525,0;2.5981,.9975,0;2.596,-2.0076,0;1.3012,1.7514,0;-2.7453,5.4972,0;-2.7483,6.4972,0;-3.2468,5.9957,0;-2.2497,6.9986,0;-1.2498,7.0016,0;-1.7512,7.5001,0;-.7394,3.5031,0;-.7424,4.5031,0;-.2409,4.0046,0;5.6955,2.997,0;4.6955,2.9955,0;5.1947,3.4962,0;-2.2438,4.9987,0;-1.2439,5.0016,0;-2.2379,2.9987,0;-1.2379,3.0016,0;-1.2468,6.0016,0;-2.7424,4.4972,0;-2.7394,3.4972,0;4.7666,.2456,0;-3.2409,3.9957,0;

Duplicates CHEMBL5198829_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198829_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198829_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198829_p7.sdf

Formula	C₁₉H₂₇N₄O₃
MW	359.45
InChIKey	QWEXPXGCXPEXGZ-WGMDBDCJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	2.8204
PSA	100.98
MR	102.592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.96064
PM7_Total_Energy_ev	-4322.35456
PM7_Electronic_Energy_ev	-33740.94796
PM7_Dipole_Debye	28.94342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.095
PM7_LUMO_Energy_ev	-3.588
PM7_COSMO_Area_square_ang	404.69
PM7_COSMO_Volue_cubic_ang	448.61
PM7_Electron_Affinity_ev	3.588
PM7_Ionization_Energy_ev	11.095
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-7.3415
PM7_Electronigativity_ev	7.3415
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	7.179648627947249
OPENEYE_Name	[(1~{S})-1-[[5-[2-(methoxycarbonylamino)-4-pyridyl]-2-pyridyl]oxymethyl]-1,3-dimethyl-butyl]ammonium
SMILES	c1cc(ncc1c2ccnc(c2)NC(=O)OC)OCC(C)(CC(C)C)[NH3+]
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1ccc(nc1)OC[C@](CC(C)C)([NH3+])C
InChI	1/C19H26N4O3/c1-13(2)10-19(3,20)12-26-17-6-5-15(11-22-17)14-7-8-21-16(9-14)23-18(24)25-4/h5-9,11,13H,10,12,20H2,1-4H3,(H,21,23,24)/p+1/fC19H27N4O3/h20,23H/q+1
InChI_3D	1S/C19H26N4O3/c1-13(2)10-19(3,20)12-26-17-6-5-15(11-22-17)14-7-8-21-16(9-14)23-18(24)25-4/h5-9,11,13H,10,12,20H2,1-4H3,(H,21,23,24)/p+1/t19-/m0/s1
AuxInfo	1/1/N:12,13,14,15,1,2,3,5,4,16,6,17,18,8,7,9,10,11,19,22,20,21,23,24,26,25/E:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d6;s3d4s7;s4;s2;;;;;;;;s12s13s16;s14s16s17;s5d9;s6d10;s19;s9s11;d11;s10s17;s11s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s22;s22;s23;s22;/rC:;-.8675,.4975,0;1.7284,-1.0038,0;2.5981,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-.0063,0;-.8675,1.5027,0;4.3317,1.495,0;-2.7468,5.9972,0;-1.7497,7.0001,0;-.7409,4.0031,0;5.1955,2.9962,0;-1.7438,5.0001,0;-1.7379,3.0001,0;-1.7468,6.0001,0;-1.7409,4.0001,0;3.4724,-1.0115,0;0,2.0104,0;-2.7409,3.9972,0;4.3332,.495,0;3.4649,1.9937,0;-1.735,2.0001,0;5.197,1.9963,0;0,-.5,0;-1.3001,.2469,0;1.2947,-1.2525,0;2.5981,.9975,0;2.596,-2.0076,0;1.3012,1.7514,0;-2.7453,5.4972,0;-2.7483,6.4972,0;-3.2468,5.9957,0;-2.2497,6.9986,0;-1.2498,7.0016,0;-1.7512,7.5001,0;-.7394,3.5031,0;-.7424,4.5031,0;-.2409,4.0046,0;5.6955,2.997,0;4.6955,2.9955,0;5.1947,3.4962,0;-2.2438,4.9987,0;-1.2439,5.0016,0;-2.2379,2.9987,0;-1.2379,3.0016,0;-1.2468,6.0016,0;-2.7424,4.4972,0;-2.7394,3.4972,0;4.7666,.2456,0;-3.2409,3.9957,0;
Duplicates	CHEMBL5198829_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198829_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198829_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198829_p7.sdf