CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198389 (2541311)

Formula C₂₀H₁₉N₅O₄

MW 393.4

InChIKey OEJLNUAEUPASMM-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

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 1.52

logP 3.8699

PSA 114.3

MR 109.462

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.43851

PM7_Total_Energy_ev -4823.80086

PM7_Electronic_Energy_ev -39504.10471

PM7_Dipole_Debye 5.56515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 382.35

PM7_COSMO_Volue_cubic_ang 452.46

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 2.8779494680851063

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

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

Canonical_SMILES COc1cc(cc(c1)OC)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]c(=O)o2)C

InChI 1/C20H19N5O4/c1-11-10-21-19(23-13-6-14(27-2)9-15(7-13)28-3)25-18(11)22-12-4-5-17-16(8-12)24-20(26)29-17/h4-10H,1-3H3,(H,24,26)(H2,21,22,23,25)/f/h22-24H

InChI_3D 1S/C20H19N5O4/c1-11-10-21-19(23-13-6-14(27-2)9-15(7-13)28-3)25-18(11)22-12-4-5-17-16(8-12)24-20(26)29-17/h4-10H,1-3H3,(H,24,26)(H2,21,22,23,25)

AuxInfo 1/1/N:18,19,20,1,2,4,5,3,6,7,8,10,11,13,14,9,12,15,16,17,21,24,25,23,22,26,28,29,27/E:(2,3)(6,7)(14,15)(27,28)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d7;s3;s1d3;d4s5;s2d9;s4d6;d5s6;s8;;;s8;;;s7d16;d15s16;s9s17;s10s15;s11s16;d17;s12s17;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-3.4658,4.0001,0;-4.3377,2.5,0;-5.2009,4.005,0;-3.4671,-.0049,0;-2.596,-.5061,0;1.736,-.0012,0;;-3.4658,3,0;1.736,1.0058,0;-4.3289,4.5051,0;-5.2097,2.9999,0;-1.732,-.0025,0;-2.6019,1.4988,0;3.2858,.5023,0;-2.5931,-1.5061,0;-3.4564,6.0013,0;-6.0801,1.5024,0;-3.4744,1.0001,0;-1.7307,.9975,0;2.6938,-.3125,0;-.8653,-.5013,0;-2.6005,2.4988,0;4.2858,.5024,0;2.6938,1.3169,0;-4.3246,5.5051,0;-6.0772,2.5024,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-3.032,4.2488,0;-4.3377,2,0;-5.6324,4.2575,0;-3.899,-.2567,0;-2.0931,-1.5047,0;-3.0931,-1.5076,0;-2.5917,-2.0061,0;-3.2082,5.5672,0;-3.7045,6.4354,0;-3.0223,6.2494,0;-5.5801,1.501,0;-6.5801,1.5039,0;-6.0815,1.0024,0;2.8483,-.788,0;-.8646,-1.0013,0;-2.1671,2.7482,0;

Duplicates CHEMBL5198389

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198389.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198389.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198389.sdf

Formula	C₂₀H₁₉N₅O₄
MW	393.4
InChIKey	OEJLNUAEUPASMM-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
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	1.52
logP	3.8699
PSA	114.3
MR	109.462
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.43851
PM7_Total_Energy_ev	-4823.80086
PM7_Electronic_Energy_ev	-39504.10471
PM7_Dipole_Debye	5.56515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	382.35
PM7_COSMO_Volue_cubic_ang	452.46
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	2.8779494680851063
OPENEYE_Name	5-[[2-(3,5-dimethoxyanilino)-5-methyl-pyrimidin-4-yl]amino]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1Nc3c(cnc(n3)Nc4cc(cc(c4)OC)OC)C)[nH]c(=O)o2
Canonical_SMILES	COc1cc(cc(c1)OC)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]c(=O)o2)C
InChI	1/C20H19N5O4/c1-11-10-21-19(23-13-6-14(27-2)9-15(7-13)28-3)25-18(11)22-12-4-5-17-16(8-12)24-20(26)29-17/h4-10H,1-3H3,(H,24,26)(H2,21,22,23,25)/f/h22-24H
InChI_3D	1S/C20H19N5O4/c1-11-10-21-19(23-13-6-14(27-2)9-15(7-13)28-3)25-18(11)22-12-4-5-17-16(8-12)24-20(26)29-17/h4-10H,1-3H3,(H,24,26)(H2,21,22,23,25)
AuxInfo	1/1/N:18,19,20,1,2,4,5,3,6,7,8,10,11,13,14,9,12,15,16,17,21,24,25,23,22,26,28,29,27/E:(2,3)(6,7)(14,15)(27,28)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d7;s3;s1d3;d4s5;s2d9;s4d6;d5s6;s8;;;s8;;;s7d16;d15s16;s9s17;s10s15;s11s16;d17;s12s17;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;s25;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;-3.4658,4.0001,0;-4.3377,2.5,0;-5.2009,4.005,0;-3.4671,-.0049,0;-2.596,-.5061,0;1.736,-.0012,0;;-3.4658,3,0;1.736,1.0058,0;-4.3289,4.5051,0;-5.2097,2.9999,0;-1.732,-.0025,0;-2.6019,1.4988,0;3.2858,.5023,0;-2.5931,-1.5061,0;-3.4564,6.0013,0;-6.0801,1.5024,0;-3.4744,1.0001,0;-1.7307,.9975,0;2.6938,-.3125,0;-.8653,-.5013,0;-2.6005,2.4988,0;4.2858,.5024,0;2.6938,1.3169,0;-4.3246,5.5051,0;-6.0772,2.5024,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-3.032,4.2488,0;-4.3377,2,0;-5.6324,4.2575,0;-3.899,-.2567,0;-2.0931,-1.5047,0;-3.0931,-1.5076,0;-2.5917,-2.0061,0;-3.2082,5.5672,0;-3.7045,6.4354,0;-3.0223,6.2494,0;-5.5801,1.501,0;-6.5801,1.5039,0;-6.0815,1.0024,0;2.8483,-.788,0;-.8646,-1.0013,0;-2.1671,2.7482,0;
Duplicates	CHEMBL5198389
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198389.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198389.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198389.sdf