CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195653_p0 (2538386)

Formula C₂₀H₂₈N₄O₃

MW 372.47

InChIKey ZFXGOGALEGXWEL-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 4.5459

PSA 99.36

MR 106.3

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.81284

PM7_Total_Energy_ev -4465.13974

PM7_Electronic_Energy_ev -35867.77575

PM7_Dipole_Debye 7.97319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 413.49

PM7_COSMO_Volue_cubic_ang 473.5

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 2.953123031845626

OPENEYE_Name methyl ~{N}-[4-[5-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-4-methyl-2-pyridyl]-2-pyridyl]carbamate

SMILES c1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)N)C)NC(=O)OC

Canonical_SMILES COC(=O)Nc1nccc(c1)c1ncc(c(c1)C)OC[C@](CC(C)C)(N)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)/f/h24H

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)/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:55cCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.7396,-2.9975,0;-2.9381,-6.8842,0;-4.3057,-6.5242,0;-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;1.4908,-3.4313,0;1.9883,-2.5638,0;2.1733,-3.2462,0;-3.37,-7.1361,0;-2.5062,-6.6323,0;-2.6862,-7.3161,0;-4.5576,-6.0923,0;-4.0538,-6.9561,0;-4.7376,-6.7761,0;-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;-3.6938,-5.5884,0;-1.4586,-6.3107,0;-.7105,-5.8744,0;1.7365,2.5001,0;

Duplicates CHEMBL5195653_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195653_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195653_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195653_p0.sdf

Formula	C₂₀H₂₈N₄O₃
MW	372.47
InChIKey	ZFXGOGALEGXWEL-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	4.5459
PSA	99.36
MR	106.3
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.81284
PM7_Total_Energy_ev	-4465.13974
PM7_Electronic_Energy_ev	-35867.77575
PM7_Dipole_Debye	7.97319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	413.49
PM7_COSMO_Volue_cubic_ang	473.5
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	2.953123031845626
OPENEYE_Name	methyl ~{N}-[4-[5-[(2~{S})-2-amino-2,4-dimethyl-pentoxy]-4-methyl-2-pyridyl]-2-pyridyl]carbamate
SMILES	c1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)N)C)NC(=O)OC
Canonical_SMILES	COC(=O)Nc1nccc(c1)c1ncc(c(c1)C)OC[C@](CC(C)C)(N)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)/f/h24H
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)/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:55cCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.7396,-2.9975,0;-2.9381,-6.8842,0;-4.3057,-6.5242,0;-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;1.4908,-3.4313,0;1.9883,-2.5638,0;2.1733,-3.2462,0;-3.37,-7.1361,0;-2.5062,-6.6323,0;-2.6862,-7.3161,0;-4.5576,-6.0923,0;-4.0538,-6.9561,0;-4.7376,-6.7761,0;-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;-3.6938,-5.5884,0;-1.4586,-6.3107,0;-.7105,-5.8744,0;1.7365,2.5001,0;
Duplicates	CHEMBL5195653_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195653_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195653_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195653_p0.sdf