CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107436_s0 (7936)

Formula C₁₈H₂₃NO₄

MW 317.38

InChIKey QEMFELKWQZBUPG-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.2233

PSA 75.63

MR 87.6315

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.76509

PM7_Total_Energy_ev -3889.28

PM7_Electronic_Energy_ev -30406.89995

PM7_Dipole_Debye 3.61904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 339.6

PM7_COSMO_Volue_cubic_ang 395.91

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 8.92

PM7_Global_Hardness_ev 4.46

PM7_Global_Softness_ev 0.2242152466367713

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.115

PM7_Electrophilicity_ev 2.7291878923766815

OPENEYE_Name (2~{S})-~{N}-~{tert}-butyl-3-hydroxy-2-methyl-5-oxo-4-[(1~{R})-1-phenylethyl]furan-2-carboxamide

SMILES c1ccc(cc1)C(C2=C(C(OC2=O)(C(=O)NC(C)(C)C)C)O)C

Canonical_SMILES O=C1O[C@](C(=C1[C@@H](c1ccccc1)C)O)(C)C(=O)NC(C)(C)C

InChI 1/C18H23NO4/c1-11(12-9-7-6-8-10-12)13-14(20)18(5,23-15(13)21)16(22)19-17(2,3)4/h6-11,20H,1-5H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H23NO4/c1-11(12-9-7-6-8-10-12)13-14(20)18(5,23-15(13)21)16(22)19-17(2,3)4/h6-11,20H,1-5H3,(H,19,22)/t11-,18+/m1/s1

AuxInfo 1/1/N:13,14,15,16,12,1,2,3,4,5,17,6,7,8,9,10,18,11,19,23,20,21,22/E:(2,3,4)(7,8)(9,10)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8s10;s11;;;;;s6s7s13;s14s15s16;s10s18;d9;d10;s9s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s23;/rC:-2.8031,-3.8476,0;-3.2113,-2.9346,0;-1.809,-3.9563,0;-2.6194,-2.1222,0;-1.2171,-3.1438,0;-1.6193,-2.2227,0;;1.0015,0,0;-.3065,.9518,0;2.1899,2.4664,0;1.3133,.9518,0;2.2261,.5435,0;-1.3971,-.2194,0;2.6927,5.064,0;3.0572,3.6975,0;1.3263,4.6994,0;-.5888,-.8082,0;2.1918,4.1985,0;1.6908,3.333,0;-1.2577,1.2604,0;3.1899,2.4653,0;.5008,1.5426,0;1.5883,-.8097,0;-3.0976,-4.2517,0;-3.7086,-2.8824,0;-1.6069,-4.4136,0;-2.8236,-1.6658,0;-.7201,-3.1982,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-1.6915,-.6235,0;-1.1027,.1847,0;-1.8012,.075,0;2.2599,5.3144,0;3.1254,4.8135,0;2.9431,5.4967,0;3.3077,4.1303,0;2.8068,3.2648,0;3.49,3.4471,0;1.5767,5.1321,0;1.0758,4.2666,0;.8935,4.9498,0;-.1847,-1.1027,0;1.1908,3.3335,0;1.3844,-1.2663,0;

Duplicates CHEMBL107436_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107436_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107436_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107436_s0.sdf

Formula	C₁₈H₂₃NO₄
MW	317.38
InChIKey	QEMFELKWQZBUPG-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.2233
PSA	75.63
MR	87.6315
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.76509
PM7_Total_Energy_ev	-3889.28
PM7_Electronic_Energy_ev	-30406.89995
PM7_Dipole_Debye	3.61904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	339.6
PM7_COSMO_Volue_cubic_ang	395.91
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	8.92
PM7_Global_Hardness_ev	4.46
PM7_Global_Softness_ev	0.2242152466367713
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.115
PM7_Electrophilicity_ev	2.7291878923766815
OPENEYE_Name	(2~{S})-~{N}-~{tert}-butyl-3-hydroxy-2-methyl-5-oxo-4-[(1~{R})-1-phenylethyl]furan-2-carboxamide
SMILES	c1ccc(cc1)C(C2=C(C(OC2=O)(C(=O)NC(C)(C)C)C)O)C
Canonical_SMILES	O=C1O[C@](C(=C1[C@@H](c1ccccc1)C)O)(C)C(=O)NC(C)(C)C
InChI	1/C18H23NO4/c1-11(12-9-7-6-8-10-12)13-14(20)18(5,23-15(13)21)16(22)19-17(2,3)4/h6-11,20H,1-5H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H23NO4/c1-11(12-9-7-6-8-10-12)13-14(20)18(5,23-15(13)21)16(22)19-17(2,3)4/h6-11,20H,1-5H3,(H,19,22)/t11-,18+/m1/s1
AuxInfo	1/1/N:13,14,15,16,12,1,2,3,4,5,17,6,7,8,9,10,18,11,19,23,20,21,22/E:(2,3,4)(7,8)(9,10)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8s10;s11;;;;;s6s7s13;s14s15s16;s10s18;d9;d10;s9s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s23;/rC:-2.8031,-3.8476,0;-3.2113,-2.9346,0;-1.809,-3.9563,0;-2.6194,-2.1222,0;-1.2171,-3.1438,0;-1.6193,-2.2227,0;;1.0015,0,0;-.3065,.9518,0;2.1899,2.4664,0;1.3133,.9518,0;2.2261,.5435,0;-1.3971,-.2194,0;2.6927,5.064,0;3.0572,3.6975,0;1.3263,4.6994,0;-.5888,-.8082,0;2.1918,4.1985,0;1.6908,3.333,0;-1.2577,1.2604,0;3.1899,2.4653,0;.5008,1.5426,0;1.5883,-.8097,0;-3.0976,-4.2517,0;-3.7086,-2.8824,0;-1.6069,-4.4136,0;-2.8236,-1.6658,0;-.7201,-3.1982,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-1.6915,-.6235,0;-1.1027,.1847,0;-1.8012,.075,0;2.2599,5.3144,0;3.1254,4.8135,0;2.9431,5.4967,0;3.3077,4.1303,0;2.8068,3.2648,0;3.49,3.4471,0;1.5767,5.1321,0;1.0758,4.2666,0;.8935,4.9498,0;-.1847,-1.1027,0;1.1908,3.3335,0;1.3844,-1.2663,0;
Duplicates	CHEMBL107436_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107436_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107436_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107436_s0.sdf