CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104340_s0_t1 (4501)

Formula C₁₈H₂₂NO₄

MW 316.38

InChIKey FFSCHZXNKIMJGG-OQWAOHMXNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.0524

PSA 75.63

MR 87.6315

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.66774

PM7_Total_Energy_ev -3878.13273

PM7_Electronic_Energy_ev -30747.4354

PM7_Dipole_Debye 7.32444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.73

PM7_LUMO_Energy_ev 3.19

PM7_COSMO_Area_square_ang 316.2

PM7_COSMO_Volue_cubic_ang 402.84

PM7_Electron_Affinity_ev -3.19

PM7_Ionization_Energy_ev 4.73

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -0.77

PM7_Electronigativity_ev 0.77

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 0.07486111111111111

OPENEYE_Name (2~{S})-2-(~{tert}-butylcarbamoyl)-2-methyl-5-oxo-4-(2-phenylethyl)furan-3-olate

SMILES c1ccc(cc1)CCC2=C(C(OC2=O)(C(=O)NC(C)(C)C)C)[O-]

Canonical_SMILES O=C1O[C@](C(=C1CCc1ccccc1)O)(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/h5-9,20H,10-11H2,1-4H3,(H,19,22)/p-1/fC18H22NO4/h20h,19H/q-1

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/h5-9,20H,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:45cCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;;s9s10;s11;;;;s6;s7s16;s13s14s15;s10s18;s9;d10;s8s11;d8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;/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;

Duplicates CHEMBL104340_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104340_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104340_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104340_s0_t1.sdf

Formula	C₁₈H₂₂NO₄
MW	316.38
InChIKey	FFSCHZXNKIMJGG-OQWAOHMXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.0524
PSA	75.63
MR	87.6315
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.66774
PM7_Total_Energy_ev	-3878.13273
PM7_Electronic_Energy_ev	-30747.4354
PM7_Dipole_Debye	7.32444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.73
PM7_LUMO_Energy_ev	3.19
PM7_COSMO_Area_square_ang	316.2
PM7_COSMO_Volue_cubic_ang	402.84
PM7_Electron_Affinity_ev	-3.19
PM7_Ionization_Energy_ev	4.73
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-0.77
PM7_Electronigativity_ev	0.77
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	0.07486111111111111
OPENEYE_Name	(2~{S})-2-(~{tert}-butylcarbamoyl)-2-methyl-5-oxo-4-(2-phenylethyl)furan-3-olate
SMILES	c1ccc(cc1)CCC2=C(C(OC2=O)(C(=O)NC(C)(C)C)C)[O-]
Canonical_SMILES	O=C1O[C@](C(=C1CCc1ccccc1)O)(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/h5-9,20H,10-11H2,1-4H3,(H,19,22)/p-1/fC18H22NO4/h20h,19H/q-1
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/h5-9,20H,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:45cCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;;s9s10;s11;;;;s6;s7s16;s13s14s15;s10s18;s9;d10;s8s11;d8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;/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;
Duplicates	CHEMBL104340_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104340_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104340_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104340_s0_t1.sdf