CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106727_s0 (7130)

Formula C₁₉H₂₀N₂O₃

MW 324.38

InChIKey YUFYNGIDKOKZMX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 2.7834

PSA 70.92

MR 95.5582

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.43143

PM7_Total_Energy_ev -3860.30541

PM7_Electronic_Energy_ev -27449.70886

PM7_Dipole_Debye 4.86922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 361.9

PM7_COSMO_Volue_cubic_ang 390.72

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 3.135931015059884

OPENEYE_Name (4~{R})-2-[4-(4-propylphenyl)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid

SMILES c1cc(ccc1c2ccc(cc2)CCC)C3=NC(CO3)C(=O)NO

Canonical_SMILES CCCc1ccc(cc1)c1ccc(cc1)C1=N[C@H](CO1)C(=O)NO

InChI 1/C19H20N2O3/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)19-20-17(12-24-19)18(22)21-23/h4-11,17,23H,2-3,12H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H20N2O3/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)19-20-17(12-24-19)18(22)21-23/h4-11,17,23H,2-3,12H2,1H3,(H,21,22)/t17-/m1/s1

AuxInfo 1/1/N:17,19,18,7,8,3,4,1,2,5,6,15,12,10,9,11,16,14,13,20,21,22,24,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;;;s14s15;;s12;s17s18;d13s16;s14;d14;s13s15;s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s24;/rC:3.971,.8999,0;3.4371,2.5507,0;5.8692,1.5138,0;5.3352,3.1646,0;3.0146,.5905,0;2.4806,2.2413,0;6.8256,1.8232,0;6.2917,3.474,0;4.1774,1.8784,0;5.1289,2.1861,0;2.2646,1.2597,0;7.0417,2.8048,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;9.8961,3.7281,0;7.9932,3.1126,0;8.9446,3.4203,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;4.3426,.5653,0;3.5424,3.0394,0;5.7639,1.025,0;4.9636,3.4991,0;2.9114,.1013,0;2.1105,2.5775,0;7.1957,1.487,0;6.3948,3.9632,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;10.05,3.2524,0;9.7422,4.2038,0;10.3718,3.882,0;8.147,2.6368,0;7.8393,3.5883,0;8.7907,3.8961,0;9.0985,2.9446,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL106727_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106727_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106727_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106727_s0.sdf

Formula	C₁₉H₂₀N₂O₃
MW	324.38
InChIKey	YUFYNGIDKOKZMX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	2.7834
PSA	70.92
MR	95.5582
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.43143
PM7_Total_Energy_ev	-3860.30541
PM7_Electronic_Energy_ev	-27449.70886
PM7_Dipole_Debye	4.86922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	361.9
PM7_COSMO_Volue_cubic_ang	390.72
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	3.135931015059884
OPENEYE_Name	(4~{R})-2-[4-(4-propylphenyl)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(ccc1c2ccc(cc2)CCC)C3=NC(CO3)C(=O)NO
Canonical_SMILES	CCCc1ccc(cc1)c1ccc(cc1)C1=N[C@H](CO1)C(=O)NO
InChI	1/C19H20N2O3/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)19-20-17(12-24-19)18(22)21-23/h4-11,17,23H,2-3,12H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H20N2O3/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)19-20-17(12-24-19)18(22)21-23/h4-11,17,23H,2-3,12H2,1H3,(H,21,22)/t17-/m1/s1
AuxInfo	1/1/N:17,19,18,7,8,3,4,1,2,5,6,15,12,10,9,11,16,14,13,20,21,22,24,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;;;s14s15;;s12;s17s18;d13s16;s14;d14;s13s15;s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s24;/rC:3.971,.8999,0;3.4371,2.5507,0;5.8692,1.5138,0;5.3352,3.1646,0;3.0146,.5905,0;2.4806,2.2413,0;6.8256,1.8232,0;6.2917,3.474,0;4.1774,1.8784,0;5.1289,2.1861,0;2.2646,1.2597,0;7.0417,2.8048,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;9.8961,3.7281,0;7.9932,3.1126,0;8.9446,3.4203,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;4.3426,.5653,0;3.5424,3.0394,0;5.7639,1.025,0;4.9636,3.4991,0;2.9114,.1013,0;2.1105,2.5775,0;7.1957,1.487,0;6.3948,3.9632,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;10.05,3.2524,0;9.7422,4.2038,0;10.3718,3.882,0;8.147,2.6368,0;7.8393,3.5883,0;8.7907,3.8961,0;9.0985,2.9446,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL106727_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106727_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106727_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106727_s0.sdf