CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188333 (2530302)

Formula C₂₁H₂₁N₅O₃

MW 391.43

InChIKey UNKOKUNFRCIYFW-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 4.4781

PSA 105.07

MR 112.902

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.27447

PM7_Total_Energy_ev -4678.99238

PM7_Electronic_Energy_ev -39784.95285

PM7_Dipole_Debye 5.87202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 384.45

PM7_COSMO_Volue_cubic_ang 461.52

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -4.5965

PM7_Electronigativity_ev 4.5965

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 2.7307499353754685

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

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

Canonical_SMILES COc1cc(Nc2ncc(c(n2)Nc2ccc3c(c2)[nH]c(=O)o3)C)cc(c1C)C

InChI 1/C21H21N5O3/c1-11-7-15(9-18(28-4)13(11)3)24-20-22-10-12(2)19(26-20)23-14-5-6-17-16(8-14)25-21(27)29-17/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)/f/h23-25H

InChI_3D 1S/C21H21N5O3/c1-11-7-15(9-18(28-4)13(11)3)24-20-22-10-12(2)19(26-20)23-14-5-6-17-16(8-14)25-21(27)29-17/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,11,12,10,13,14,15,16,17,22,25,26,24,23,27,29,28/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d6;s7;s4;s1d4;s3d5;s2d10;s5d9;s8;;;s7;s8;s9;;s6d16;d15s16;s10s17;s11s15;s12s16;d17;s13s17;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;.0151,-5.0039,0;.868,-.4978,0;1.7502,-4.999,0;-1.7291,-3.0052,0;.0151,-6.004,0;-1.7305,-2.0001,0;.887,-6.5041,0;1.736,-.0012,0;;.8782,-4.4989,0;1.736,1.0058,0;1.759,-6.0041,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-.8502,-6.5052,0;-2.5966,-1.5002,0;.887,-7.5041,0;3.4911,-5.9991,0;-.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;2.6265,-6.5016,0;-.4337,1.2545,0;.868,2.0138,0;-.4186,-4.7552,0;.8677,-.9978,0;2.1818,-4.7465,0;-2.1625,-3.2546,0;-.5996,-6.9379,0;-1.1009,-6.0726,0;-1.2829,-6.7558,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;.387,-7.504,0;1.387,-7.5041,0;.887,-8.0041,0;3.2398,-5.5668,0;3.7423,-6.4314,0;3.9234,-5.7479,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;

Duplicates CHEMBL5188333

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188333.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188333.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188333.sdf

Formula	C₂₁H₂₁N₅O₃
MW	391.43
InChIKey	UNKOKUNFRCIYFW-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	4.4781
PSA	105.07
MR	112.902
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.27447
PM7_Total_Energy_ev	-4678.99238
PM7_Electronic_Energy_ev	-39784.95285
PM7_Dipole_Debye	5.87202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	384.45
PM7_COSMO_Volue_cubic_ang	461.52
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-4.5965
PM7_Electronigativity_ev	4.5965
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	2.7307499353754685
OPENEYE_Name	5-[[2-(3-methoxy-4,5-dimethyl-anilino)-5-methyl-pyrimidin-4-yl]amino]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)C)C)C)[nH]c(=O)o2
Canonical_SMILES	COc1cc(Nc2ncc(c(n2)Nc2ccc3c(c2)[nH]c(=O)o3)C)cc(c1C)C
InChI	1/C21H21N5O3/c1-11-7-15(9-18(28-4)13(11)3)24-20-22-10-12(2)19(26-20)23-14-5-6-17-16(8-14)25-21(27)29-17/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)/f/h23-25H
InChI_3D	1S/C21H21N5O3/c1-11-7-15(9-18(28-4)13(11)3)24-20-22-10-12(2)19(26-20)23-14-5-6-17-16(8-14)25-21(27)29-17/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,11,12,10,13,14,15,16,17,22,25,26,24,23,27,29,28/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d6;s7;s4;s1d4;s3d5;s2d10;s5d9;s8;;;s7;s8;s9;;s6d16;d15s16;s10s17;s11s15;s12s16;d17;s13s17;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;.0151,-5.0039,0;.868,-.4978,0;1.7502,-4.999,0;-1.7291,-3.0052,0;.0151,-6.004,0;-1.7305,-2.0001,0;.887,-6.5041,0;1.736,-.0012,0;;.8782,-4.4989,0;1.736,1.0058,0;1.759,-6.0041,0;-.8639,-1.5013,0;.0057,-3.0027,0;3.2858,.5023,0;-.8502,-6.5052,0;-2.5966,-1.5002,0;.887,-7.5041,0;3.4911,-5.9991,0;-.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;2.6265,-6.5016,0;-.4337,1.2545,0;.868,2.0138,0;-.4186,-4.7552,0;.8677,-.9978,0;2.1818,-4.7465,0;-2.1625,-3.2546,0;-.5996,-6.9379,0;-1.1009,-6.0726,0;-1.2829,-6.7558,0;-2.8466,-1.9332,0;-2.3466,-1.0671,0;-3.0296,-1.2502,0;.387,-7.504,0;1.387,-7.5041,0;.887,-8.0041,0;3.2398,-5.5668,0;3.7423,-6.4314,0;3.9234,-5.7479,0;2.8483,-.788,0;-1.2987,-.2519,0;1.3058,-3.2471,0;
Duplicates	CHEMBL5188333
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188333.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188333.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188333.sdf