CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187209 (2529105)

Formula C₂₁H₂₁N₅O₄

MW 407.43

InChIKey TUBVOAQAKUPGHR-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 4.1783

PSA 114.3

MR 114.428

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.87979

PM7_Total_Energy_ev -4973.54605

PM7_Electronic_Energy_ev -42549.2085

PM7_Dipole_Debye 5.49723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 391.28

PM7_COSMO_Volue_cubic_ang 473.56

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 2.7225688894654905

OPENEYE_Name 5-[[2-(3,4-dimethoxy-5-methyl-anilino)-5-methyl-pyrimidin-4-yl]amino]-3~{H}-1,3-benzoxazol-2-one

SMILES c1cc2c(cc1Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)C)C)[nH]c(=O)o2

Canonical_SMILES COc1c(C)cc(cc1OC)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]c(=O)o2)C

InChI 1/C21H21N5O4/c1-11-7-14(9-17(28-3)18(11)29-4)24-20-22-10-12(2)19(26-20)23-13-5-6-16-15(8-13)25-21(27)30-16/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)/f/h23-25H

InChI_3D 1S/C21H21N5O4/c1-11-7-14(9-17(28-3)18(11)29-4)24-20-22-10-12(2)19(26-20)23-13-5-6-16-15(8-13)25-21(27)30-16/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,10,11,9,12,13,14,15,16,17,22,25,26,24,23,27,29,30,28/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d6;s4;s1d4;s3d5;s2d9;s5;s7d13;s8;;;s7;s8;;;s6d16;d15s16;s9s17;s10s15;s11s16;d17;s12s17;s13s20;s14s21;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;s26;/rC:0,1.0058,0;.868,1.5138,0;1.7479,-4.9927,0;.868,-.4978,0;.0129,-5.0002,0;-1.7291,-3.0052,0;1.7522,-5.9979,0;-1.7305,-2.0001,0;1.736,-.0012,0;;.8782,-4.4989,0;1.736,1.0058,0;.0173,-6.0054,0;.887,-6.5093,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;3.2741,-6.8618,0;-2.5966,-1.5002,0;-1.7148,-6.0078,0;1.7595,-8.0055,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;2.6938,1.3169,0;-.8481,-6.5066,0;.8913,-7.5093,0;-.4337,1.2545,0;.868,2.0138,0;2.1794,-4.7402,0;.8677,-.9978,0;-.4208,-4.7514,0;-2.1625,-3.2546,0;3.0273,-7.2966,0;3.7089,-7.1086,0;3.521,-6.427,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;-1.4654,-5.5744,0;-1.9642,-6.4411,0;-2.1481,-5.7584,0;2.0076,-7.5714,0;1.5114,-8.4396,0;2.1936,-8.2537,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;

Duplicates CHEMBL5187209

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187209.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187209.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187209.sdf

Formula	C₂₁H₂₁N₅O₄
MW	407.43
InChIKey	TUBVOAQAKUPGHR-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	4.1783
PSA	114.3
MR	114.428
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.87979
PM7_Total_Energy_ev	-4973.54605
PM7_Electronic_Energy_ev	-42549.2085
PM7_Dipole_Debye	5.49723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	391.28
PM7_COSMO_Volue_cubic_ang	473.56
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	2.7225688894654905
OPENEYE_Name	5-[[2-(3,4-dimethoxy-5-methyl-anilino)-5-methyl-pyrimidin-4-yl]amino]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)C)C)[nH]c(=O)o2
Canonical_SMILES	COc1c(C)cc(cc1OC)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]c(=O)o2)C
InChI	1/C21H21N5O4/c1-11-7-14(9-17(28-3)18(11)29-4)24-20-22-10-12(2)19(26-20)23-13-5-6-16-15(8-13)25-21(27)30-16/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)/f/h23-25H
InChI_3D	1S/C21H21N5O4/c1-11-7-14(9-17(28-3)18(11)29-4)24-20-22-10-12(2)19(26-20)23-13-5-6-16-15(8-13)25-21(27)30-16/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,10,11,9,12,13,14,15,16,17,22,25,26,24,23,27,29,30,28/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d6;s4;s1d4;s3d5;s2d9;s5;s7d13;s8;;;s7;s8;;;s6d16;d15s16;s9s17;s10s15;s11s16;d17;s12s17;s13s20;s14s21;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;s26;/rC:0,1.0058,0;.868,1.5138,0;1.7479,-4.9927,0;.868,-.4978,0;.0129,-5.0002,0;-1.7291,-3.0052,0;1.7522,-5.9979,0;-1.7305,-2.0001,0;1.736,-.0012,0;;.8782,-4.4989,0;1.736,1.0058,0;.0173,-6.0054,0;.887,-6.5093,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;3.2741,-6.8618,0;-2.5966,-1.5002,0;-1.7148,-6.0078,0;1.7595,-8.0055,0;-.8609,-3.5114,0;.0043,-1.9976,0;2.6938,-.3125,0;-.8653,-.5013,0;.8739,-3.4989,0;4.2858,.5024,0;2.6938,1.3169,0;-.8481,-6.5066,0;.8913,-7.5093,0;-.4337,1.2545,0;.868,2.0138,0;2.1794,-4.7402,0;.8677,-.9978,0;-.4208,-4.7514,0;-2.1625,-3.2546,0;3.0273,-7.2966,0;3.7089,-7.1086,0;3.521,-6.427,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;-1.4654,-5.5744,0;-1.9642,-6.4411,0;-2.1481,-5.7584,0;2.0076,-7.5714,0;1.5114,-8.4396,0;2.1936,-8.2537,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;
Duplicates	CHEMBL5187209
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187209.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187209.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187209.sdf