CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196673 (2539487)

Formula C₂₀H₂₆N₄O₄

MW 386.45

InChIKey WQYKJEWLWNEXRJ-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.9812

PSA 113.32

MR 106.617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.18655

PM7_Total_Energy_ev -4733.86991

PM7_Electronic_Energy_ev -36418.69719

PM7_Dipole_Debye 2.47006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 415.01

PM7_COSMO_Volue_cubic_ang 458.22

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 2.603267053206003

OPENEYE_Name 7-(hydroxyamino)-7-oxo-~{N}-(12-oxo-7,8,9,10-tetrahydro-6~{H}-azepino[2,1-b]quinazolin-2-yl)heptanamide

SMILES c1cc(cc2c1nc3n(c2=O)CCCCC3)NC(=O)CCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCC(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCCCC1

InChI 1/C20H26N4O4/c25-18(8-4-1-5-9-19(26)23-28)21-14-10-11-16-15(13-14)20(27)24-12-6-2-3-7-17(24)22-16/h10-11,13,28H,1-9,12H2,(H,21,25)(H,23,26)/f/h21,23H

InChI_3D 1S/C20H26N4O4/c25-18(8-4-1-5-9-19(26)23-28)21-14-10-11-16-15(13-14)20(27)24-12-6-2-3-7-17(24)22-16/h10-11,13,28H,1-9,12H2,(H,21,25)(H,23,26)

AuxInfo 1/1/N:20,13,12,18,19,14,11,16,17,2,1,15,3,6,4,5,8,9,10,7,23,21,24,22,26,27,25,28/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s11;s12;s13;s14;s9;s10;s16;s17;s18s19;s5d8;s7s8s15;s6s9;s10;d7;d9;d10;s24;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s28;/rC:;-.5,-.866,0;1,-1.7321,0;1.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;2.5,.866,0;0,-3.4641,0;-3,-8.6603,0;2.8653,1.7969,0;3.8209,2.0917,0;4.6472,1.5283,0;4.7219,.5311,0;3.9888,-.149,0;-.5,-4.3301,0;-2.5,-7.7942,0;-1,-5.1962,0;-2,-6.9282,0;-1.5,-6.0622,0;1.5,.866,0;3,0,0;-.5,-2.5981,0;-2.5,-9.5263,0;3,-1.7321,0;1,-3.4641,0;-4,-8.6603,0;-3,-10.3923,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;2.3709,1.8714,0;2.828,2.2955,0;3.5709,2.5247,0;4.1874,2.4317,0;4.8298,1.9938,0;5.1416,1.4538,0;5.1997,.6785,0;4.9719,.0981,0;4.4019,-.4307,0;3.8062,-.6145,0;-.067,-4.5801,0;-.933,-4.0801,0;-2.933,-7.5442,0;-2.067,-8.0442,0;-.567,-5.4462,0;-1.433,-4.9462,0;-2.433,-6.6782,0;-1.567,-7.1782,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-1,-2.5981,0;-2,-9.5263,0;-2.75,-10.8253,0;

Duplicates CHEMBL5196673

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196673.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196673.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196673.sdf

Formula	C₂₀H₂₆N₄O₄
MW	386.45
InChIKey	WQYKJEWLWNEXRJ-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.9812
PSA	113.32
MR	106.617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.18655
PM7_Total_Energy_ev	-4733.86991
PM7_Electronic_Energy_ev	-36418.69719
PM7_Dipole_Debye	2.47006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	415.01
PM7_COSMO_Volue_cubic_ang	458.22
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	2.603267053206003
OPENEYE_Name	7-(hydroxyamino)-7-oxo-~{N}-(12-oxo-7,8,9,10-tetrahydro-6~{H}-azepino[2,1-b]quinazolin-2-yl)heptanamide
SMILES	c1cc(cc2c1nc3n(c2=O)CCCCC3)NC(=O)CCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCC(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
InChI	1/C20H26N4O4/c25-18(8-4-1-5-9-19(26)23-28)21-14-10-11-16-15(13-14)20(27)24-12-6-2-3-7-17(24)22-16/h10-11,13,28H,1-9,12H2,(H,21,25)(H,23,26)/f/h21,23H
InChI_3D	1S/C20H26N4O4/c25-18(8-4-1-5-9-19(26)23-28)21-14-10-11-16-15(13-14)20(27)24-12-6-2-3-7-17(24)22-16/h10-11,13,28H,1-9,12H2,(H,21,25)(H,23,26)
AuxInfo	1/1/N:20,13,12,18,19,14,11,16,17,2,1,15,3,6,4,5,8,9,10,7,23,21,24,22,26,27,25,28/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s11;s12;s13;s14;s9;s10;s16;s17;s18s19;s5d8;s7s8s15;s6s9;s10;d7;d9;d10;s24;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s28;/rC:;-.5,-.866,0;1,-1.7321,0;1.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;2.5,.866,0;0,-3.4641,0;-3,-8.6603,0;2.8653,1.7969,0;3.8209,2.0917,0;4.6472,1.5283,0;4.7219,.5311,0;3.9888,-.149,0;-.5,-4.3301,0;-2.5,-7.7942,0;-1,-5.1962,0;-2,-6.9282,0;-1.5,-6.0622,0;1.5,.866,0;3,0,0;-.5,-2.5981,0;-2.5,-9.5263,0;3,-1.7321,0;1,-3.4641,0;-4,-8.6603,0;-3,-10.3923,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;2.3709,1.8714,0;2.828,2.2955,0;3.5709,2.5247,0;4.1874,2.4317,0;4.8298,1.9938,0;5.1416,1.4538,0;5.1997,.6785,0;4.9719,.0981,0;4.4019,-.4307,0;3.8062,-.6145,0;-.067,-4.5801,0;-.933,-4.0801,0;-2.933,-7.5442,0;-2.067,-8.0442,0;-.567,-5.4462,0;-1.433,-4.9462,0;-2.433,-6.6782,0;-1.567,-7.1782,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-1,-2.5981,0;-2,-9.5263,0;-2.75,-10.8253,0;
Duplicates	CHEMBL5196673
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196673.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196673.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196673.sdf