CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107267_s0_t1 (7747)

Formula C₁₈H₂₂NO₄

MW 316.38

InChIKey RDZZLMXEYWEILI-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 9

Unbranched_Chain 5

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 2.88

logP 3.054

PSA 75.63

MR 87.5935

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.84355

PM7_Total_Energy_ev -3877.99475

PM7_Electronic_Energy_ev -30715.10945

PM7_Dipole_Debye 7.55265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.753

PM7_LUMO_Energy_ev 3.192

PM7_COSMO_Area_square_ang 318.51

PM7_COSMO_Volue_cubic_ang 407.45

PM7_Electron_Affinity_ev -3.192

PM7_Ionization_Energy_ev 4.753

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -0.7805

PM7_Electronigativity_ev 0.7805

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 0.07667466960352423

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

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

Canonical_SMILES CCCCNC(=O)[C@@]1(C)OC(=O)C(=C1O)CCc1ccccc1

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/h5-9,20H,3-4,10-12H2,1-2H3,(H,19,22)/p-1/fC18H22NO4/h20h,19H/q-1

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/h5-9,20H,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:45cCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;;s9s10;s11;;s6;s7s14;s13;s16;s17;s10s18;s9;d10;s8s11;d8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;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;2.1899,2.4664,0;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;

Duplicates CHEMBL107267_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107267_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107267_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107267_s0_t1.sdf

Formula	C₁₈H₂₂NO₄
MW	316.38
InChIKey	RDZZLMXEYWEILI-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	9
Unbranched_Chain	5
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	2.88
logP	3.054
PSA	75.63
MR	87.5935
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.84355
PM7_Total_Energy_ev	-3877.99475
PM7_Electronic_Energy_ev	-30715.10945
PM7_Dipole_Debye	7.55265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.753
PM7_LUMO_Energy_ev	3.192
PM7_COSMO_Area_square_ang	318.51
PM7_COSMO_Volue_cubic_ang	407.45
PM7_Electron_Affinity_ev	-3.192
PM7_Ionization_Energy_ev	4.753
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-0.7805
PM7_Electronigativity_ev	0.7805
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	0.07667466960352423
OPENEYE_Name	(2~{S})-2-(butylcarbamoyl)-2-methyl-5-oxo-4-(2-phenylethyl)furan-3-olate
SMILES	c1ccc(cc1)CCC2=C(C(OC2=O)(C(=O)NCCCC)C)[O-]
Canonical_SMILES	CCCCNC(=O)[C@@]1(C)OC(=O)C(=C1O)CCc1ccccc1
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/h5-9,20H,3-4,10-12H2,1-2H3,(H,19,22)/p-1/fC18H22NO4/h20h,19H/q-1
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/h5-9,20H,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:45cCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;;s9s10;s11;;s6;s7s14;s13;s16;s17;s10s18;s9;d10;s8s11;d8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;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;2.1899,2.4664,0;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;
Duplicates	CHEMBL107267_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107267_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107267_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107267_s0_t1.sdf