CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104494 (4677)

Formula C₂₅H₂₄N₄O₄

MW 444.49

InChIKey WHSXOSCUKMNJKZ-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 4.2423

PSA 110.37

MR 123.46

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.28826

PM7_Total_Energy_ev -5319.1691

PM7_Electronic_Energy_ev -44904.40784

PM7_Dipole_Debye 2.02199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 463.35

PM7_COSMO_Volue_cubic_ang 529.24

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 2.597581515224167

OPENEYE_Name (2~{S})-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]-2-(pyrimidin-2-ylamino)propanoic acid

SMILES c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)O)Nc4ncccn4

Canonical_SMILES OC(=O)[C@@H](Nc1ncccn1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1

InChI 1/C25H24N4O4/c1-17-21(28-23(33-17)19-6-3-2-4-7-19)12-15-32-20-10-8-18(9-11-20)16-22(24(30)31)29-25-26-13-5-14-27-25/h2-11,13-14,22H,12,15-16H2,1H3,(H,30,31)(H,26,27,29)/f/h29-30H

InChI_3D 1S/C25H24N4O4/c1-17-21(28-23(33-17)19-6-3-2-4-7-19)12-15-32-20-10-8-18(9-11-20)16-22(24(30)31)29-25-26-13-5-14-27-25/h2-11,13-14,22H,12,15-16H2,1H3,(H,30,31)(H,26,27,29)/t22-/m0/s1

AuxInfo 1/1/N:21,1,2,3,10,4,5,6,7,8,9,23,11,12,24,22,17,14,13,15,16,25,18,20,19,26,27,28,29,30,32,33,31/E:(3,4)(6,7)(8,9)(10,11)(13,14)(26,27)(30,31)/F:21,1,2,3,10,4,5,6,7,8,9,23,11,12,24,22,17,14,13,15,16,25,18,20,19,26,27,28,29,32,30,33,31/E:(3,4)(6,7)(8,9)(10,11)(13,14)(26,27)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;s10;d4s5;s6d7;s8d9;;d16;s13;;;s17;s14;s16;s23;s20s22;s11d19;d12s19;s16d18;s19s25;d20;s17s18;s20;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s32;/rC:7.5434,12.9539,0;6.5483,12.8551,0;8.1313,12.1448,0;6.1368,11.938,0;7.7197,11.2277,0;3.4799,4.9976,0;1.7449,5.0026,0;3.4828,6.0028,0;1.7478,6.0078,0;;0,1.0051,0;.8674,-.4976,0;6.7204,11.1196,0;2.6109,4.5026,0;2.6167,6.513,0;5.222,9.0055,0;6.135,8.5973,0;6.3111,10.2073,0;1.7348,1.0051,0;3.6052,2.4997,0;6.3384,7.6182,0;2.608,3.5026,0;4.3546,8.508,0;3.4871,8.0105,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;5.3309,10.0009,0;2.6023,1.5026,0;4.1077,3.3643,0;6.8099,9.3355,0;4.1026,1.6322,0;2.6196,7.513,0;7.7481,13.41,0;6.2562,13.2609,0;8.6286,12.1964,0;5.6392,11.8886,0;8.0137,10.8232,0;3.9118,4.7457,0;1.3115,4.7532,0;3.9172,6.2502,0;1.3148,6.2578,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;5.8488,7.5165,0;6.8279,7.7199,0;6.4401,7.1286,0;2.108,3.504,0;3.108,3.5011,0;4.1058,8.9417,0;4.6033,8.0742,0;3.2384,8.4442,0;3.7359,7.5767,0;2.1052,2.504,0;3.0346,1.2513,0;4.6026,1.6308,0;

Duplicates CHEMBL104494

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104494.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104494.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104494.sdf

Formula	C₂₅H₂₄N₄O₄
MW	444.49
InChIKey	WHSXOSCUKMNJKZ-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	4.2423
PSA	110.37
MR	123.46
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.28826
PM7_Total_Energy_ev	-5319.1691
PM7_Electronic_Energy_ev	-44904.40784
PM7_Dipole_Debye	2.02199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	463.35
PM7_COSMO_Volue_cubic_ang	529.24
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	2.597581515224167
OPENEYE_Name	(2~{S})-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]-2-(pyrimidin-2-ylamino)propanoic acid
SMILES	c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)O)Nc4ncccn4
Canonical_SMILES	OC(=O)[C@@H](Nc1ncccn1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
InChI	1/C25H24N4O4/c1-17-21(28-23(33-17)19-6-3-2-4-7-19)12-15-32-20-10-8-18(9-11-20)16-22(24(30)31)29-25-26-13-5-14-27-25/h2-11,13-14,22H,12,15-16H2,1H3,(H,30,31)(H,26,27,29)/f/h29-30H
InChI_3D	1S/C25H24N4O4/c1-17-21(28-23(33-17)19-6-3-2-4-7-19)12-15-32-20-10-8-18(9-11-20)16-22(24(30)31)29-25-26-13-5-14-27-25/h2-11,13-14,22H,12,15-16H2,1H3,(H,30,31)(H,26,27,29)/t22-/m0/s1
AuxInfo	1/1/N:21,1,2,3,10,4,5,6,7,8,9,23,11,12,24,22,17,14,13,15,16,25,18,20,19,26,27,28,29,30,32,33,31/E:(3,4)(6,7)(8,9)(10,11)(13,14)(26,27)(30,31)/F:21,1,2,3,10,4,5,6,7,8,9,23,11,12,24,22,17,14,13,15,16,25,18,20,19,26,27,28,29,32,30,33,31/E:(3,4)(6,7)(8,9)(10,11)(13,14)(26,27)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;s10;d4s5;s6d7;s8d9;;d16;s13;;;s17;s14;s16;s23;s20s22;s11d19;d12s19;s16d18;s19s25;d20;s17s18;s20;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s32;/rC:7.5434,12.9539,0;6.5483,12.8551,0;8.1313,12.1448,0;6.1368,11.938,0;7.7197,11.2277,0;3.4799,4.9976,0;1.7449,5.0026,0;3.4828,6.0028,0;1.7478,6.0078,0;;0,1.0051,0;.8674,-.4976,0;6.7204,11.1196,0;2.6109,4.5026,0;2.6167,6.513,0;5.222,9.0055,0;6.135,8.5973,0;6.3111,10.2073,0;1.7348,1.0051,0;3.6052,2.4997,0;6.3384,7.6182,0;2.608,3.5026,0;4.3546,8.508,0;3.4871,8.0105,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;5.3309,10.0009,0;2.6023,1.5026,0;4.1077,3.3643,0;6.8099,9.3355,0;4.1026,1.6322,0;2.6196,7.513,0;7.7481,13.41,0;6.2562,13.2609,0;8.6286,12.1964,0;5.6392,11.8886,0;8.0137,10.8232,0;3.9118,4.7457,0;1.3115,4.7532,0;3.9172,6.2502,0;1.3148,6.2578,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;5.8488,7.5165,0;6.8279,7.7199,0;6.4401,7.1286,0;2.108,3.504,0;3.108,3.5011,0;4.1058,8.9417,0;4.6033,8.0742,0;3.2384,8.4442,0;3.7359,7.5767,0;2.1052,2.504,0;3.0346,1.2513,0;4.6026,1.6308,0;
Duplicates	CHEMBL104494
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104494.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104494.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104494.sdf