CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185335 (2527114)

Formula C₂₁H₂₈N₄O₄

MW 400.48

InChIKey LFRWEMZYMGNADD-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 6

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 2.34

logP 3.3713

PSA 113.32

MR 111.424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.05484

PM7_Total_Energy_ev -4883.83479

PM7_Electronic_Energy_ev -37681.63191

PM7_Dipole_Debye 5.68982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 437.91

PM7_COSMO_Volue_cubic_ang 481.41

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 2.6494118102913826

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

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

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

InChI 1/C21H28N4O4/c26-19(9-5-1-2-6-10-20(27)24-29)22-15-11-12-17-16(14-15)21(28)25-13-7-3-4-8-18(25)23-17/h11-12,14,29H,1-10,13H2,(H,22,26)(H,24,27)/f/h22,24H

InChI_3D 1S/C21H28N4O4/c26-19(9-5-1-2-6-10-20(27)24-29)22-15-11-12-17-16(14-15)21(28)25-13-7-3-4-8-18(25)23-17/h11-12,14,29H,1-10,13H2,(H,22,26)(H,24,27)

AuxInfo 1/1/N:20,21,13,12,18,19,14,11,16,17,2,1,15,3,6,4,5,8,9,10,7,24,22,25,23,27,28,26,29/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s11;s12;s13;s14;s9;s10;s16;s17;s18;s19s20;s5d8;s7s8s15;s6s9;s10;d7;d9;d10;s25;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s29;/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;-3.5,-9.5263,0;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;-3,-8.6603,0;-1,-5.1962,0;-2.5,-7.7942,0;-1.5,-6.0622,0;-2,-6.9282,0;1.5,.866,0;3,0,0;-.5,-2.5981,0;-3,-10.3923,0;3,-1.7321,0;1,-3.4641,0;-4.5,-9.5263,0;-3.5,-11.2583,0;-.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;-3.433,-8.4103,0;-2.567,-8.9103,0;-.567,-5.4462,0;-1.433,-4.9462,0;-2.933,-7.5442,0;-2.067,-8.0442,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-2.433,-6.6782,0;-1.567,-7.1782,0;-1,-2.5981,0;-2.5,-10.3923,0;-3.25,-11.6913,0;

Duplicates CHEMBL5185335

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185335.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185335.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185335.sdf

Formula	C₂₁H₂₈N₄O₄
MW	400.48
InChIKey	LFRWEMZYMGNADD-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	6
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	2.34
logP	3.3713
PSA	113.32
MR	111.424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.05484
PM7_Total_Energy_ev	-4883.83479
PM7_Electronic_Energy_ev	-37681.63191
PM7_Dipole_Debye	5.68982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	437.91
PM7_COSMO_Volue_cubic_ang	481.41
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	2.6494118102913826
OPENEYE_Name	8-(hydroxyamino)-8-oxo-~{N}-(12-oxo-7,8,9,10-tetrahydro-6~{H}-azepino[2,1-b]quinazolin-2-yl)octanamide
SMILES	c1cc(cc2c1nc3n(c2=O)CCCCC3)NC(=O)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
InChI	1/C21H28N4O4/c26-19(9-5-1-2-6-10-20(27)24-29)22-15-11-12-17-16(14-15)21(28)25-13-7-3-4-8-18(25)23-17/h11-12,14,29H,1-10,13H2,(H,22,26)(H,24,27)/f/h22,24H
InChI_3D	1S/C21H28N4O4/c26-19(9-5-1-2-6-10-20(27)24-29)22-15-11-12-17-16(14-15)21(28)25-13-7-3-4-8-18(25)23-17/h11-12,14,29H,1-10,13H2,(H,22,26)(H,24,27)
AuxInfo	1/1/N:20,21,13,12,18,19,14,11,16,17,2,1,15,3,6,4,5,8,9,10,7,24,22,25,23,27,28,26,29/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s11;s12;s13;s14;s9;s10;s16;s17;s18;s19s20;s5d8;s7s8s15;s6s9;s10;d7;d9;d10;s25;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s29;/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;-3.5,-9.5263,0;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;-3,-8.6603,0;-1,-5.1962,0;-2.5,-7.7942,0;-1.5,-6.0622,0;-2,-6.9282,0;1.5,.866,0;3,0,0;-.5,-2.5981,0;-3,-10.3923,0;3,-1.7321,0;1,-3.4641,0;-4.5,-9.5263,0;-3.5,-11.2583,0;-.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;-3.433,-8.4103,0;-2.567,-8.9103,0;-.567,-5.4462,0;-1.433,-4.9462,0;-2.933,-7.5442,0;-2.067,-8.0442,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-2.433,-6.6782,0;-1.567,-7.1782,0;-1,-2.5981,0;-2.5,-10.3923,0;-3.25,-11.6913,0;
Duplicates	CHEMBL5185335
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185335.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185335.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185335.sdf