CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104340_s0_t0 (4500)

Formula C₁₈H₂₃NO₄

MW 317.38

InChIKey VYZNRXORPKTBLT-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 7

Unbranched_Chain 2

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 2.49

logP 3.0524

PSA 75.63

MR 87.6315

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.59039

PM7_Total_Energy_ev -3888.85773

PM7_Electronic_Energy_ev -31269.83393

PM7_Dipole_Debye 1.88889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 319.05

PM7_COSMO_Volue_cubic_ang 408.44

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 2.602060497920647

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

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

Canonical_SMILES OC1=C(CCc2ccccc2)C(=O)[C@@](O1)(C)C(=O)NC(C)(C)C

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

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

AuxInfo 1/1/N:13,14,15,12,1,2,3,4,5,16,17,6,7,9,8,10,18,11,19,20,23,21,22/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s9s10;s11;;;;s6;s7s16;s13s14s15;s10s18;d9;d10;s8s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;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;2.2261,.5435,0;1.3133,.9518,0;1.8142,1.8173,0;4.8618,.3132,0;3.5407,-.1913,0;4.3573,1.6344,0;-1.1777,-1.6165,0;-.5888,-.8082,0;3.949,.7215,0;3.0362,1.1299,0;1.5883,-.8097,0;2.3289,-.4512,0;.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;2.247,1.5668,0;1.3815,2.0678,0;2.0647,2.25,0;5.066,.7696,0;4.6577,-.1432,0;5.3183,.109,0;3.9971,-.3955,0;3.0843,.0129,0;3.3365,-.6477,0;3.9009,1.8385,0;4.5615,2.0908,0;4.8138,1.4302,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-.1847,-1.1027,0;-.993,-.5138,0;2.9848,1.6272,0;-1.6291,.9257,0;

Duplicates CHEMBL104340_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104340_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104340_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104340_s0_t0.sdf

Formula	C₁₈H₂₃NO₄
MW	317.38
InChIKey	VYZNRXORPKTBLT-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	7
Unbranched_Chain	2
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	2.49
logP	3.0524
PSA	75.63
MR	87.6315
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.59039
PM7_Total_Energy_ev	-3888.85773
PM7_Electronic_Energy_ev	-31269.83393
PM7_Dipole_Debye	1.88889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	319.05
PM7_COSMO_Volue_cubic_ang	408.44
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	2.602060497920647
OPENEYE_Name	(2~{S})-~{N}-~{tert}-butyl-5-hydroxy-2-methyl-3-oxo-4-(2-phenylethyl)furan-2-carboxamide
SMILES	c1ccc(cc1)CCC2=C(OC(C2=O)(C(=O)NC(C)(C)C)C)O
Canonical_SMILES	OC1=C(CCc2ccccc2)C(=O)[C@@](O1)(C)C(=O)NC(C)(C)C
InChI	1/C18H23NO4/c1-17(2,3)19-16(22)18(4)14(20)13(15(21)23-18)11-10-12-8-6-5-7-9-12/h5-9,21H,10-11H2,1-4H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H23NO4/c1-17(2,3)19-16(22)18(4)14(20)13(15(21)23-18)11-10-12-8-6-5-7-9-12/h5-9,21H,10-11H2,1-4H3,(H,19,22)/t18-/m0/s1
AuxInfo	1/1/N:13,14,15,12,1,2,3,4,5,16,17,6,7,9,8,10,18,11,19,20,23,21,22/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s9s10;s11;;;;s6;s7s16;s13s14s15;s10s18;d9;d10;s8s11;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;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;2.2261,.5435,0;1.3133,.9518,0;1.8142,1.8173,0;4.8618,.3132,0;3.5407,-.1913,0;4.3573,1.6344,0;-1.1777,-1.6165,0;-.5888,-.8082,0;3.949,.7215,0;3.0362,1.1299,0;1.5883,-.8097,0;2.3289,-.4512,0;.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;2.247,1.5668,0;1.3815,2.0678,0;2.0647,2.25,0;5.066,.7696,0;4.6577,-.1432,0;5.3183,.109,0;3.9971,-.3955,0;3.0843,.0129,0;3.3365,-.6477,0;3.9009,1.8385,0;4.5615,2.0908,0;4.8138,1.4302,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;-.1847,-1.1027,0;-.993,-.5138,0;2.9848,1.6272,0;-1.6291,.9257,0;
Duplicates	CHEMBL104340_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104340_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104340_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104340_s0_t0.sdf