CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192889 (2535337)

Formula C₂₁H₂₁N₅O₅

MW 423.43

InChIKey PSFFAYDLGJLXAU-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 3.8785

PSA 123.53

MR 115.954

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.11041

PM7_Total_Energy_ev -5268.21781

PM7_Electronic_Energy_ev -45194.6953

PM7_Dipole_Debye 5.05068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.622

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 402.54

PM7_COSMO_Volue_cubic_ang 483.57

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.622

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 2.8142494264593423

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

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

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

InChI 1/C21H21N5O5/c1-11-10-22-20(24-13-8-16(28-2)18(30-4)17(9-13)29-3)26-19(11)23-12-5-6-15-14(7-12)25-21(27)31-15/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)/f/h23-25H

InChI_3D 1S/C21H21N5O5/c1-11-10-22-20(24-13-8-16(28-2)18(30-4)17(9-13)29-3)26-19(11)23-12-5-6-15-14(7-12)25-21(27)31-15/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,5,6,7,9,10,8,11,12,13,14,15,16,17,22,25,26,24,23,27,29,30,31,28/E:(2,3)(8,9)(16,17)(28,29)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d6;s3;s1d3;d4s5;s2d8;s4;d5;d12s13;s7;;;s7;;;;s6d16;d15s16;s8s17;s9s15;s10s16;d17;s11s17;s12s19;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;.868,-.4978,0;1.7479,-4.9927,0;.0129,-5.0002,0;-1.7291,-3.0052,0;-1.7305,-2.0001,0;1.736,-.0012,0;;.8782,-4.4989,0;1.736,1.0058,0;1.7522,-5.9979,0;.0173,-6.0054,0;.887,-6.5093,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-2.5966,-1.5002,0;3.4842,-5.9852,0;-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;2.6219,-6.4915,0;-.8481,-6.5066,0;.8913,-7.5093,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.1794,-4.7402,0;-.4208,-4.7514,0;-2.1625,-3.2546,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;3.2311,-5.5541,0;3.7374,-6.4164,0;3.9154,-5.7321,0;-1.9642,-6.4411,0;-1.4654,-5.5744,0;-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 CHEMBL5192889

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192889.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192889.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192889.sdf

Formula	C₂₁H₂₁N₅O₅
MW	423.43
InChIKey	PSFFAYDLGJLXAU-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	3.8785
PSA	123.53
MR	115.954
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.11041
PM7_Total_Energy_ev	-5268.21781
PM7_Electronic_Energy_ev	-45194.6953
PM7_Dipole_Debye	5.05068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.622
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	402.54
PM7_COSMO_Volue_cubic_ang	483.57
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.622
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	2.8142494264593423
OPENEYE_Name	5-[[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)OC)C)[nH]c(=O)o2
Canonical_SMILES	COc1c(OC)cc(cc1OC)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]c(=O)o2)C
InChI	1/C21H21N5O5/c1-11-10-22-20(24-13-8-16(28-2)18(30-4)17(9-13)29-3)26-19(11)23-12-5-6-15-14(7-12)25-21(27)31-15/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)/f/h23-25H
InChI_3D	1S/C21H21N5O5/c1-11-10-22-20(24-13-8-16(28-2)18(30-4)17(9-13)29-3)26-19(11)23-12-5-6-15-14(7-12)25-21(27)31-15/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,5,6,7,9,10,8,11,12,13,14,15,16,17,22,25,26,24,23,27,29,30,31,28/E:(2,3)(8,9)(16,17)(28,29)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d6;s3;s1d3;d4s5;s2d8;s4;d5;d12s13;s7;;;s7;;;;s6d16;d15s16;s8s17;s9s15;s10s16;d17;s11s17;s12s19;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;.868,-.4978,0;1.7479,-4.9927,0;.0129,-5.0002,0;-1.7291,-3.0052,0;-1.7305,-2.0001,0;1.736,-.0012,0;;.8782,-4.4989,0;1.736,1.0058,0;1.7522,-5.9979,0;.0173,-6.0054,0;.887,-6.5093,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-2.5966,-1.5002,0;3.4842,-5.9852,0;-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;2.6219,-6.4915,0;-.8481,-6.5066,0;.8913,-7.5093,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.1794,-4.7402,0;-.4208,-4.7514,0;-2.1625,-3.2546,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;3.2311,-5.5541,0;3.7374,-6.4164,0;3.9154,-5.7321,0;-1.9642,-6.4411,0;-1.4654,-5.5744,0;-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	CHEMBL5192889
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192889.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192889.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192889.sdf