CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188798 (2530793)

Formula C₂₂H₂₇N₇O₄

MW 453.5

InChIKey WVUUGIKTNWLNMN-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.85

logP 2.1505

PSA 118.74

MR 128.211

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.38479

PM7_Total_Energy_ev -5549.31667

PM7_Electronic_Energy_ev -47922.52609

PM7_Dipole_Debye 4.20346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 463.46

PM7_COSMO_Volue_cubic_ang 515.45

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 2.8548828295042323

OPENEYE_Name ~{N}-[5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]-2-methyl-propanamide

SMILES c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCOCC5)nc(o2)NC(=O)C(C)C

Canonical_SMILES O=C(C(C)C)Nc1oc2c(n1)cc(cc2)c1nc(nc(n1)N1CCOCC1)N1CCOCC1

InChI 1/C22H27N7O4/c1-14(2)19(30)26-22-23-16-13-15(3-4-17(16)33-22)18-24-20(28-5-9-31-10-6-28)27-21(25-18)29-7-11-32-12-8-29/h3-4,13-14H,5-12H2,1-2H3,(H,23,26,30)/f/h26H

InChI_3D 1S/C22H27N7O4/c1-14(2)19(30)26-22-23-16-13-15(3-4-17(16)33-22)18-24-20(28-5-9-31-10-6-28)27-21(25-18)29-7-11-32-12-8-29/h3-4,13-14H,5-12H2,1-2H3,(H,23,26,30)

AuxInfo 1/1/N:20,21,1,2,12,13,14,15,16,17,18,19,3,22,4,5,6,7,11,8,9,10,23,24,25,29,26,27,28,30,32,33,31/E:(1,2)(5,6,7,8)(9,10,11,12)(20,21)(24,25)(28,29)(31,32)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;;;;s12;s13;s14;s15;;;s11s20s21;s5d10;d7s8;s7d9;d8s9;s8s12s13;s9s14s15;s10s11;d11;s6s10;s16s17;s18s19;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s29;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;4.7857,1.3684,0;-4.3311,-.4985,0;-3.4613,1.0028,0;-.8742,-3.5038,0;-2.6092,-3.4961,0;-5.2008,.0054,0;-4.3311,1.5067,0;-.8787,-4.509,0;-2.6137,-4.5013,0;5.7857,2.3685,0;5.7858,.3685,0;5.7857,1.3685,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-3.4657,.0027,0;-1.7395,-3.0025,0;4.2858,.5024,0;4.2857,2.2344,0;2.6938,1.3169,0;-5.2052,1.0106,0;-1.7485,-5.0129,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-4.0095,-.8814,0;-4.6527,-.8813,0;-3.2891,1.4722,0;-2.9692,.9142,0;-.702,-3.0344,0;-.3821,-3.5924,0;-3.1021,-3.5803,0;-2.7772,-3.0252,0;-5.3716,-.4645,0;-5.6934,.091,0;-4.6504,1.8914,0;-4.0083,1.8886,0;-.3861,-4.4234,0;-.708,-4.979,0;-2.7886,-4.9697,0;-3.1055,-4.4113,0;5.2857,2.3684,0;6.2857,2.3685,0;5.7857,2.8685,0;6.2858,.3685,0;5.2858,.3684,0;5.7858,-.1315,0;6.2857,1.3685,0;4.5358,.0694,0;

Duplicates CHEMBL5188798

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188798.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188798.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188798.sdf

Formula	C₂₂H₂₇N₇O₄
MW	453.5
InChIKey	WVUUGIKTNWLNMN-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.85
logP	2.1505
PSA	118.74
MR	128.211
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.38479
PM7_Total_Energy_ev	-5549.31667
PM7_Electronic_Energy_ev	-47922.52609
PM7_Dipole_Debye	4.20346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	463.46
PM7_COSMO_Volue_cubic_ang	515.45
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	2.8548828295042323
OPENEYE_Name	~{N}-[5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]-2-methyl-propanamide
SMILES	c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCOCC5)nc(o2)NC(=O)C(C)C
Canonical_SMILES	O=C(C(C)C)Nc1oc2c(n1)cc(cc2)c1nc(nc(n1)N1CCOCC1)N1CCOCC1
InChI	1/C22H27N7O4/c1-14(2)19(30)26-22-23-16-13-15(3-4-17(16)33-22)18-24-20(28-5-9-31-10-6-28)27-21(25-18)29-7-11-32-12-8-29/h3-4,13-14H,5-12H2,1-2H3,(H,23,26,30)/f/h26H
InChI_3D	1S/C22H27N7O4/c1-14(2)19(30)26-22-23-16-13-15(3-4-17(16)33-22)18-24-20(28-5-9-31-10-6-28)27-21(25-18)29-7-11-32-12-8-29/h3-4,13-14H,5-12H2,1-2H3,(H,23,26,30)
AuxInfo	1/1/N:20,21,1,2,12,13,14,15,16,17,18,19,3,22,4,5,6,7,11,8,9,10,23,24,25,29,26,27,28,30,32,33,31/E:(1,2)(5,6,7,8)(9,10,11,12)(20,21)(24,25)(28,29)(31,32)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;;;;s12;s13;s14;s15;;;s11s20s21;s5d10;d7s8;s7d9;d8s9;s8s12s13;s9s14s15;s10s11;d11;s6s10;s16s17;s18s19;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s29;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;4.7857,1.3684,0;-4.3311,-.4985,0;-3.4613,1.0028,0;-.8742,-3.5038,0;-2.6092,-3.4961,0;-5.2008,.0054,0;-4.3311,1.5067,0;-.8787,-4.509,0;-2.6137,-4.5013,0;5.7857,2.3685,0;5.7858,.3685,0;5.7857,1.3685,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-3.4657,.0027,0;-1.7395,-3.0025,0;4.2858,.5024,0;4.2857,2.2344,0;2.6938,1.3169,0;-5.2052,1.0106,0;-1.7485,-5.0129,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-4.0095,-.8814,0;-4.6527,-.8813,0;-3.2891,1.4722,0;-2.9692,.9142,0;-.702,-3.0344,0;-.3821,-3.5924,0;-3.1021,-3.5803,0;-2.7772,-3.0252,0;-5.3716,-.4645,0;-5.6934,.091,0;-4.6504,1.8914,0;-4.0083,1.8886,0;-.3861,-4.4234,0;-.708,-4.979,0;-2.7886,-4.9697,0;-3.1055,-4.4113,0;5.2857,2.3684,0;6.2857,2.3685,0;5.7857,2.8685,0;6.2858,.3685,0;5.2858,.3684,0;5.7858,-.1315,0;6.2857,1.3685,0;4.5358,.0694,0;
Duplicates	CHEMBL5188798
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188798.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188798.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188798.sdf