CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189546 (2531634)

Formula C₁₉H₁₇NO₄

MW 323.35

InChIKey OMLOEOCGCFXFSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.4661

PSA 72.56

MR 89.5893

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.90363

PM7_Total_Energy_ev -3929.36206

PM7_Electronic_Energy_ev -27201.98356

PM7_Dipole_Debye 2.65894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 358.21

PM7_COSMO_Volue_cubic_ang 379.03

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 3.029023579201935

OPENEYE_Name 2-hydroxyethyl 5-methyl-2-(4-phenylphenyl)oxazole-4-carboxylate

SMILES c1ccc(cc1)c2ccc(cc2)c3nc(c(o3)C)C(=O)OCCO

Canonical_SMILES OCCOC(=O)c1nc(oc1C)c1ccc(cc1)c1ccccc1

InChI 1/C19H17NO4/c1-13-17(19(22)23-12-11-21)20-18(24-13)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3

InChI_3D 1S/C19H17NO4/c1-13-17(19(22)23-12-11-21)20-18(24-13)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,9,18,19,14,10,11,12,13,15,16,20,23,21,24,22/E:(3,4)(5,6)(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;s12;s13;s14;;s18;s13d15;d16;s14s15;s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s23;/rC:7.0417,2.8048,0;6.8353,1.8263,0;6.3014,3.4771,0;5.8789,1.517,0;5.3449,3.1678,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;5.1289,2.1861,0;4.1774,1.8784,0;2.2646,1.2597,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;-1.3611,-3.3388,0;-.7722,-2.5306,0;1.0014,0,0;-1.5832,-.7024,0;.5007,1.5426,0;-1.9499,-4.147,0;-.1833,-1.7223,0;7.5174,2.9587,0;7.2069,1.4918,0;6.4067,3.9659,0;5.7757,1.0277,0;4.9748,3.5039,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;-1.1763,-2.2361,0;-.3681,-2.825,0;-1.7471,-4.6041,0;

Duplicates CHEMBL5189546

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189546.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189546.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189546.sdf

Formula	C₁₉H₁₇NO₄
MW	323.35
InChIKey	OMLOEOCGCFXFSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.4661
PSA	72.56
MR	89.5893
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.90363
PM7_Total_Energy_ev	-3929.36206
PM7_Electronic_Energy_ev	-27201.98356
PM7_Dipole_Debye	2.65894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	358.21
PM7_COSMO_Volue_cubic_ang	379.03
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	3.029023579201935
OPENEYE_Name	2-hydroxyethyl 5-methyl-2-(4-phenylphenyl)oxazole-4-carboxylate
SMILES	c1ccc(cc1)c2ccc(cc2)c3nc(c(o3)C)C(=O)OCCO
Canonical_SMILES	OCCOC(=O)c1nc(oc1C)c1ccc(cc1)c1ccccc1
InChI	1/C19H17NO4/c1-13-17(19(22)23-12-11-21)20-18(24-13)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3
InChI_3D	1S/C19H17NO4/c1-13-17(19(22)23-12-11-21)20-18(24-13)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,9,18,19,14,10,11,12,13,15,16,20,23,21,24,22/E:(3,4)(5,6)(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;s12;s13;s14;;s18;s13d15;d16;s14s15;s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s23;/rC:7.0417,2.8048,0;6.8353,1.8263,0;6.3014,3.4771,0;5.8789,1.517,0;5.3449,3.1678,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;5.1289,2.1861,0;4.1774,1.8784,0;2.2646,1.2597,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;-1.3611,-3.3388,0;-.7722,-2.5306,0;1.0014,0,0;-1.5832,-.7024,0;.5007,1.5426,0;-1.9499,-4.147,0;-.1833,-1.7223,0;7.5174,2.9587,0;7.2069,1.4918,0;6.4067,3.9659,0;5.7757,1.0277,0;4.9748,3.5039,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-.9569,-3.6332,0;-1.7652,-3.0444,0;-1.1763,-2.2361,0;-.3681,-2.825,0;-1.7471,-4.6041,0;
Duplicates	CHEMBL5189546
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189546.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189546.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189546.sdf