CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195653_p7 (2538387)

Formula C₂₀H₂₉N₄O₃

MW 373.47

InChIKey ZFXGOGALEGXWEL-WDZMTPMANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 57

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 2.74

logP 3.1288

PSA 100.98

MR 107.558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.35712

PM7_Total_Energy_ev -4471.9901

PM7_Electronic_Energy_ev -36264.0838

PM7_Dipole_Debye 32.5454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.879

PM7_LUMO_Energy_ev -3.791

PM7_COSMO_Area_square_ang 415.64

PM7_COSMO_Volue_cubic_ang 476.35

PM7_Electron_Affinity_ev 3.791

PM7_Ionization_Energy_ev 10.879

PM7_Energy_Gap_ev 7.088

PM7_Global_Hardness_ev 3.544

PM7_Global_Softness_ev 0.28216704288939054

PM7_Chemical_Potential_ev -7.335

PM7_Electronigativity_ev 7.335

PM7_Back_Donation_Energy_ev -0.886

PM7_Electrophilicity_ev 7.590607364559819

OPENEYE_Name [(1~{S})-1-[[6-[2-(methoxycarbonylamino)-4-pyridyl]-4-methyl-3-pyridyl]oxymethyl]-1,3-dimethyl-butyl]ammonium

SMILES c1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)[NH3+])C)NC(=O)OC

Canonical_SMILES COC(=O)Nc1nccc(c1)c1ncc(c(c1)C)OC[C@](CC(C)C)([NH3+])C

InChI 1/C20H28N4O3/c1-13(2)10-20(4,21)12-27-17-11-23-16(8-14(17)3)15-6-7-22-18(9-15)24-19(25)26-5/h6-9,11,13H,10,12,21H2,1-5H3,(H,22,24,25)/p+1/fC20H29N4O3/h21,24H/q+1

InChI_3D 1S/C20H28N4O3/c1-13(2)10-20(4,21)12-27-17-11-23-16(8-14(17)3)15-6-7-22-18(9-15)24-19(25)26-5/h6-9,11,13H,10,12,21H2,1-5H3,(H,22,24,25)/p+1/t20-/m0/s1

AuxInfo 1/1/N:13,14,12,15,16,1,4,3,2,17,5,18,19,7,6,9,8,10,11,20,23,22,21,24,25,27,26/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;d5s7;s3s6;s2;;s7;;;;;;;s13s14s17;s15s17s18;s5d9;s4d10;s20;s10s11;d11;s8s18;s11s16;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s23;s23;s24;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;.8631,-2.5051,0;;-.8721,-2.5001,0;-.0089,-3.0051,0;0,-1,0;.8675,1.5027,0;2.5995,1.4976,0;-2.3902,-3.3706,0;3.9457,-5.1565,0;2.9381,-6.8842,0;2.2181,-4.1489,0;4.3316,1.4925,0;2.5781,-5.5165,0;.8505,-4.5089,0;3.4419,-6.0204,0;1.7143,-5.0127,0;.872,-1.5,0;0,2.0104,0;1.2105,-5.8766,0;1.735,2.0001,0;2.5966,.4976,0;-.0133,-4.0051,0;3.467,1.995,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;1.2946,-2.7577,0;-2.1415,-3.8043,0;-2.6389,-2.9368,0;-2.8239,-3.6193,0;3.5138,-4.9046,0;4.3776,-5.4084,0;4.1976,-4.7246,0;3.37,-7.1361,0;2.5062,-6.6323,0;2.6862,-7.3161,0;1.7862,-3.897,0;2.65,-4.4008,0;2.47,-3.717,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;2.3262,-5.9485,0;2.83,-5.0846,0;.5986,-4.9408,0;1.1024,-4.077,0;3.8738,-6.2723,0;1.6424,-6.1285,0;.7786,-5.6247,0;1.7365,2.5001,0;.9586,-6.3085,0;

Duplicates CHEMBL5195653_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195653_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195653_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195653_p7.sdf

Formula	C₂₀H₂₉N₄O₃
MW	373.47
InChIKey	ZFXGOGALEGXWEL-WDZMTPMANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	57
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	2.74
logP	3.1288
PSA	100.98
MR	107.558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.35712
PM7_Total_Energy_ev	-4471.9901
PM7_Electronic_Energy_ev	-36264.0838
PM7_Dipole_Debye	32.5454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.879
PM7_LUMO_Energy_ev	-3.791
PM7_COSMO_Area_square_ang	415.64
PM7_COSMO_Volue_cubic_ang	476.35
PM7_Electron_Affinity_ev	3.791
PM7_Ionization_Energy_ev	10.879
PM7_Energy_Gap_ev	7.088
PM7_Global_Hardness_ev	3.544
PM7_Global_Softness_ev	0.28216704288939054
PM7_Chemical_Potential_ev	-7.335
PM7_Electronigativity_ev	7.335
PM7_Back_Donation_Energy_ev	-0.886
PM7_Electrophilicity_ev	7.590607364559819
OPENEYE_Name	[(1~{S})-1-[[6-[2-(methoxycarbonylamino)-4-pyridyl]-4-methyl-3-pyridyl]oxymethyl]-1,3-dimethyl-butyl]ammonium
SMILES	c1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)[NH3+])C)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1ncc(c(c1)C)OC[C@](CC(C)C)([NH3+])C
InChI	1/C20H28N4O3/c1-13(2)10-20(4,21)12-27-17-11-23-16(8-14(17)3)15-6-7-22-18(9-15)24-19(25)26-5/h6-9,11,13H,10,12,21H2,1-5H3,(H,22,24,25)/p+1/fC20H29N4O3/h21,24H/q+1
InChI_3D	1S/C20H28N4O3/c1-13(2)10-20(4,21)12-27-17-11-23-16(8-14(17)3)15-6-7-22-18(9-15)24-19(25)26-5/h6-9,11,13H,10,12,21H2,1-5H3,(H,22,24,25)/p+1/t20-/m0/s1
AuxInfo	1/1/N:13,14,12,15,16,1,4,3,2,17,5,18,19,7,6,9,8,10,11,20,23,22,21,24,25,27,26/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;d5s7;s3s6;s2;;s7;;;;;;;s13s14s17;s15s17s18;s5d9;s4d10;s20;s10s11;d11;s8s18;s11s16;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s23;s23;s24;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;.8631,-2.5051,0;;-.8721,-2.5001,0;-.0089,-3.0051,0;0,-1,0;.8675,1.5027,0;2.5995,1.4976,0;-2.3902,-3.3706,0;3.9457,-5.1565,0;2.9381,-6.8842,0;2.2181,-4.1489,0;4.3316,1.4925,0;2.5781,-5.5165,0;.8505,-4.5089,0;3.4419,-6.0204,0;1.7143,-5.0127,0;.872,-1.5,0;0,2.0104,0;1.2105,-5.8766,0;1.735,2.0001,0;2.5966,.4976,0;-.0133,-4.0051,0;3.467,1.995,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;1.2946,-2.7577,0;-2.1415,-3.8043,0;-2.6389,-2.9368,0;-2.8239,-3.6193,0;3.5138,-4.9046,0;4.3776,-5.4084,0;4.1976,-4.7246,0;3.37,-7.1361,0;2.5062,-6.6323,0;2.6862,-7.3161,0;1.7862,-3.897,0;2.65,-4.4008,0;2.47,-3.717,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;2.3262,-5.9485,0;2.83,-5.0846,0;.5986,-4.9408,0;1.1024,-4.077,0;3.8738,-6.2723,0;1.6424,-6.1285,0;.7786,-5.6247,0;1.7365,2.5001,0;.9586,-6.3085,0;
Duplicates	CHEMBL5195653_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195653_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195653_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195653_p7.sdf