CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190414 (2532637)

Formula C₂₅H₂₅NO₅

MW 419.48

InChIKey UFPINDDCTUCUSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.4412

PSA 73.86

MR 116.595

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.87376

PM7_Total_Energy_ev -5067.974

PM7_Electronic_Energy_ev -45258.67413

PM7_Dipole_Debye 5.12867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.954

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 423.56

PM7_COSMO_Volue_cubic_ang 504.65

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 7.954

PM7_Energy_Gap_ev 6.712

PM7_Global_Hardness_ev 3.356

PM7_Global_Softness_ev 0.29797377830750893

PM7_Chemical_Potential_ev -4.598

PM7_Electronigativity_ev 4.598

PM7_Back_Donation_Energy_ev -0.839

PM7_Electrophilicity_ev 3.1498218116805723

OPENEYE_Name dimethyl (1~{R},4~{S})-1-[(1~{R})-1-anilino-2-(p-tolyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

SMILES c1ccc(cc1)NC(C23C=CC(O2)C(=C3C(=O)OC)C(=O)OC)Cc4ccc(cc4)C

Canonical_SMILES COC(=O)C1=C(C(=O)OC)[C@H]2O[C@@]1(C=C2)[C@H](Nc1ccccc1)Cc1ccc(cc1)C

InChI 1/C25H25NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-20,26H,15H2,1-3H3

InChI_3D 1S/C25H25NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-20,26H,15H2,1-3H3/t19-,20+,25-/m0/s1

AuxInfo 1/0/N:21,22,23,1,2,3,8,9,4,5,6,7,13,14,24,10,11,12,19,25,15,16,17,18,20,26,27,28,30,31,29/E:(5,6)(7,8)(9,10)(11,12)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;d13;;d15;s15;s16;s13s15;s14s16;s10;;;s11;s20s24;s12s25;d17;d18;s19s20;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:-3.4857,5.7874,0;-3.4886,4.7874,0;-2.6211,6.2899,0;2.6343,4.1497,0;2.6343,2.4147,0;1.6291,4.1497,0;1.6291,2.4147,0;-2.6181,4.2848,0;-1.7506,5.7873,0;3.1318,3.2822,0;1.1214,3.2822,0;-1.7446,4.7822,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-2.6207,-.5044,0;-3.2753,1.8885,0;-.8638,-.5038,0;-.8786,1.5322,0;4.1318,3.2822,0;-3.4791,-2.0088,0;-5.0074,1.8834,0;.1214,3.2822,0;-.8786,3.2822,0;-.8786,4.2822,0;-3.4892,-.0088,0;-3.2783,2.8885,0;-.4473,.4988,0;-2.6156,-1.5044,0;-4.1399,1.386,0;-3.9187,6.0374,0;-3.922,4.538,0;-2.6218,6.7899,0;2.8849,4.5823,0;2.8849,1.9821,0;1.3804,4.5834,0;1.3804,1.981,0;-2.6195,3.7848,0;-1.3183,6.0386,0;.4336,-.249,0;.4337,1.2667,0;-.8602,-1.0038,0;4.1318,3.7822,0;4.6318,3.2822,0;4.1318,2.7822,0;-3.2269,-2.4405,0;-3.7313,-1.577,0;-3.9108,-2.2609,0;-5.2561,1.4497,0;-4.7586,2.3172,0;-5.4411,2.1321,0;.1214,3.7822,0;.1214,2.7822,0;-1.3786,3.2822,0;-.4456,4.5322,0;

Duplicates CHEMBL5190414

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190414.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190414.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190414.sdf

Formula	C₂₅H₂₅NO₅
MW	419.48
InChIKey	UFPINDDCTUCUSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.4412
PSA	73.86
MR	116.595
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.87376
PM7_Total_Energy_ev	-5067.974
PM7_Electronic_Energy_ev	-45258.67413
PM7_Dipole_Debye	5.12867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.954
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	423.56
PM7_COSMO_Volue_cubic_ang	504.65
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	7.954
PM7_Energy_Gap_ev	6.712
PM7_Global_Hardness_ev	3.356
PM7_Global_Softness_ev	0.29797377830750893
PM7_Chemical_Potential_ev	-4.598
PM7_Electronigativity_ev	4.598
PM7_Back_Donation_Energy_ev	-0.839
PM7_Electrophilicity_ev	3.1498218116805723
OPENEYE_Name	dimethyl (1~{R},4~{S})-1-[(1~{R})-1-anilino-2-(p-tolyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILES	c1ccc(cc1)NC(C23C=CC(O2)C(=C3C(=O)OC)C(=O)OC)Cc4ccc(cc4)C
Canonical_SMILES	COC(=O)C1=C(C(=O)OC)[C@H]2O[C@@]1(C=C2)[C@H](Nc1ccccc1)Cc1ccc(cc1)C
InChI	1/C25H25NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-20,26H,15H2,1-3H3
InChI_3D	1S/C25H25NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-20,26H,15H2,1-3H3/t19-,20+,25-/m0/s1
AuxInfo	1/0/N:21,22,23,1,2,3,8,9,4,5,6,7,13,14,24,10,11,12,19,25,15,16,17,18,20,26,27,28,30,31,29/E:(5,6)(7,8)(9,10)(11,12)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;d13;;d15;s15;s16;s13s15;s14s16;s10;;;s11;s20s24;s12s25;d17;d18;s19s20;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:-3.4857,5.7874,0;-3.4886,4.7874,0;-2.6211,6.2899,0;2.6343,4.1497,0;2.6343,2.4147,0;1.6291,4.1497,0;1.6291,2.4147,0;-2.6181,4.2848,0;-1.7506,5.7873,0;3.1318,3.2822,0;1.1214,3.2822,0;-1.7446,4.7822,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-2.6207,-.5044,0;-3.2753,1.8885,0;-.8638,-.5038,0;-.8786,1.5322,0;4.1318,3.2822,0;-3.4791,-2.0088,0;-5.0074,1.8834,0;.1214,3.2822,0;-.8786,3.2822,0;-.8786,4.2822,0;-3.4892,-.0088,0;-3.2783,2.8885,0;-.4473,.4988,0;-2.6156,-1.5044,0;-4.1399,1.386,0;-3.9187,6.0374,0;-3.922,4.538,0;-2.6218,6.7899,0;2.8849,4.5823,0;2.8849,1.9821,0;1.3804,4.5834,0;1.3804,1.981,0;-2.6195,3.7848,0;-1.3183,6.0386,0;.4336,-.249,0;.4337,1.2667,0;-.8602,-1.0038,0;4.1318,3.7822,0;4.6318,3.2822,0;4.1318,2.7822,0;-3.2269,-2.4405,0;-3.7313,-1.577,0;-3.9108,-2.2609,0;-5.2561,1.4497,0;-4.7586,2.3172,0;-5.4411,2.1321,0;.1214,3.7822,0;.1214,2.7822,0;-1.3786,3.2822,0;-.4456,4.5322,0;
Duplicates	CHEMBL5190414
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190414.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190414.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190414.sdf