CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107267_s0_t0 (7746)

Formula C₁₈H₂₃NO₄

MW 317.38

InChIKey CDFJZCUBOCSYIL-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 9

Unbranched_Chain 5

Chiral_Centers 1

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 2.55

logP 3.054

PSA 75.63

MR 87.5935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.91069

PM7_Total_Energy_ev -3888.69403

PM7_Electronic_Energy_ev -31163.81038

PM7_Dipole_Debye 1.93277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 319.78

PM7_COSMO_Volue_cubic_ang 409.71

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 8.869

PM7_Global_Hardness_ev 4.4345

PM7_Global_Softness_ev 0.22550456646747097

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.108625

PM7_Electrophilicity_ev 2.6222241797271395

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

SMILES c1ccc(cc1)CCC2=C(OC(C2=O)(C(=O)NCCCC)C)O

Canonical_SMILES CCCCNC(=O)[C@@]1(C)OC(=C(C1=O)CCc1ccccc1)O

InChI 1/C18H23NO4/c1-3-4-12-19-17(22)18(2)15(20)14(16(21)23-18)11-10-13-8-6-5-7-9-13/h5-9,21H,3-4,10-12H2,1-2H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H23NO4/c1-3-4-12-19-17(22)18(2)15(20)14(16(21)23-18)11-10-13-8-6-5-7-9-13/h5-9,21H,3-4,10-12H2,1-2H3,(H,19,22)/t18-/m0/s1

AuxInfo 1/1/N:13,12,16,17,1,2,3,4,5,14,15,18,6,7,9,8,10,11,19,20,23,21,22/E:(6,7)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s9s10;s11;;s6;s7s14;s13;s16;s17;s10s18;d9;d10;s8s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:-2.9504,-4.0496,0;-3.3586,-3.1367,0;-1.9563,-4.1584,0;-2.7666,-2.3243,0;-1.3643,-3.3459,0;-1.7665,-2.4247,0;;-.3065,.9518,0;1.0015,0,0;2.1899,2.4664,0;1.3133,.9518,0;2.2261,.5435,0;3.6945,6.7949,0;-1.1777,-1.6165,0;-.5888,-.8082,0;3.1936,5.9294,0;2.6927,5.064,0;2.1918,4.1985,0;1.6908,3.333,0;1.5883,-.8097,0;3.1899,2.4653,0;.5008,1.5426,0;-1.2577,1.2604,0;-3.2448,-4.4538,0;-3.8558,-3.0845,0;-1.7541,-4.6157,0;-2.9708,-1.8678,0;-.8673,-3.4003,0;2.022,.0871,0;2.4303,.9999,0;2.6826,.3393,0;4.1273,6.5445,0;3.2618,7.0454,0;3.945,7.2277,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-.1847,-1.1027,0;-.993,-.5138,0;2.7609,6.1799,0;3.6263,5.679,0;2.2599,5.3144,0;3.1254,4.8135,0;2.6245,3.948,0;1.759,4.4489,0;1.1908,3.3335,0;-1.6291,.9257,0;

Duplicates CHEMBL107267_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107267_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107267_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107267_s0_t0.sdf

Formula	C₁₈H₂₃NO₄
MW	317.38
InChIKey	CDFJZCUBOCSYIL-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	9
Unbranched_Chain	5
Chiral_Centers	1
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	2.55
logP	3.054
PSA	75.63
MR	87.5935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.91069
PM7_Total_Energy_ev	-3888.69403
PM7_Electronic_Energy_ev	-31163.81038
PM7_Dipole_Debye	1.93277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	319.78
PM7_COSMO_Volue_cubic_ang	409.71
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	8.869
PM7_Global_Hardness_ev	4.4345
PM7_Global_Softness_ev	0.22550456646747097
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.108625
PM7_Electrophilicity_ev	2.6222241797271395
OPENEYE_Name	(2~{S})-~{N}-butyl-5-hydroxy-2-methyl-3-oxo-4-(2-phenylethyl)furan-2-carboxamide
SMILES	c1ccc(cc1)CCC2=C(OC(C2=O)(C(=O)NCCCC)C)O
Canonical_SMILES	CCCCNC(=O)[C@@]1(C)OC(=C(C1=O)CCc1ccccc1)O
InChI	1/C18H23NO4/c1-3-4-12-19-17(22)18(2)15(20)14(16(21)23-18)11-10-13-8-6-5-7-9-13/h5-9,21H,3-4,10-12H2,1-2H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H23NO4/c1-3-4-12-19-17(22)18(2)15(20)14(16(21)23-18)11-10-13-8-6-5-7-9-13/h5-9,21H,3-4,10-12H2,1-2H3,(H,19,22)/t18-/m0/s1
AuxInfo	1/1/N:13,12,16,17,1,2,3,4,5,14,15,18,6,7,9,8,10,11,19,20,23,21,22/E:(6,7)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s9s10;s11;;s6;s7s14;s13;s16;s17;s10s18;d9;d10;s8s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:-2.9504,-4.0496,0;-3.3586,-3.1367,0;-1.9563,-4.1584,0;-2.7666,-2.3243,0;-1.3643,-3.3459,0;-1.7665,-2.4247,0;;-.3065,.9518,0;1.0015,0,0;2.1899,2.4664,0;1.3133,.9518,0;2.2261,.5435,0;3.6945,6.7949,0;-1.1777,-1.6165,0;-.5888,-.8082,0;3.1936,5.9294,0;2.6927,5.064,0;2.1918,4.1985,0;1.6908,3.333,0;1.5883,-.8097,0;3.1899,2.4653,0;.5008,1.5426,0;-1.2577,1.2604,0;-3.2448,-4.4538,0;-3.8558,-3.0845,0;-1.7541,-4.6157,0;-2.9708,-1.8678,0;-.8673,-3.4003,0;2.022,.0871,0;2.4303,.9999,0;2.6826,.3393,0;4.1273,6.5445,0;3.2618,7.0454,0;3.945,7.2277,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-.1847,-1.1027,0;-.993,-.5138,0;2.7609,6.1799,0;3.6263,5.679,0;2.2599,5.3144,0;3.1254,4.8135,0;2.6245,3.948,0;1.759,4.4489,0;1.1908,3.3335,0;-1.6291,.9257,0;
Duplicates	CHEMBL107267_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107267_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107267_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107267_s0_t0.sdf