CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104360_s0_t1 (4523)

Formula C₂₄H₂₆NO₄

MW 392.47

InChIKey YSSXDIGKRLSYCW-PPIQCRAQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

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 4.6

logP 4.2752

PSA 75.63

MR 112.119

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.70132

PM7_Total_Energy_ev -4668.94644

PM7_Electronic_Energy_ev -40490.78517

PM7_Dipole_Debye 7.30252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.011

PM7_LUMO_Energy_ev 2.303

PM7_COSMO_Area_square_ang 408.23

PM7_COSMO_Volue_cubic_ang 498.05

PM7_Electron_Affinity_ev -2.303

PM7_Ionization_Energy_ev 5.011

PM7_Energy_Gap_ev 7.314

PM7_Global_Hardness_ev 3.657

PM7_Global_Softness_ev 0.27344818156959255

PM7_Chemical_Potential_ev -1.354

PM7_Electronigativity_ev 1.354

PM7_Back_Donation_Energy_ev -0.91425

PM7_Electrophilicity_ev 0.2506584632212196

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

SMILES c1ccc(cc1)CC2=C(C(OC2=O)(C(=O)NC(C)(C)C)CCc3ccccc3)[O-]

Canonical_SMILES O=C1O[C@](C(=C1Cc1ccccc1)O)(CCc1ccccc1)C(=O)NC(C)(C)C

InChI 1/C24H27NO4/c1-23(2,3)25-22(28)24(15-14-17-10-6-4-7-11-17)20(26)19(21(27)29-24)16-18-12-8-5-9-13-18/h4-13,26H,14-16H2,1-3H3,(H,25,28)/p-1/fC24H26NO4/h26h,25H/q-1

InChI_3D 1S/C24H27NO4/c1-23(2,3)25-22(28)24(15-14-17-10-6-4-7-11-17)20(26)19(21(27)29-24)16-18-12-8-5-9-13-18/h4-13,26H,14-16H2,1-3H3,(H,25,28)/t24-/m0/s1

AuxInfo 1/1/N:18,19,20,2,1,5,6,3,4,9,10,7,8,22,23,21,12,11,13,15,14,16,24,17,25,26,29,27,28/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;d13;;s15s16;;;;s11s13;s12;s17s22;s18s19s20;s16s24;s15;d16;s14s17;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-2.3615,-3.2414,0;3.8231,5.2883,0;-2.7697,-2.3285,0;-1.3674,-3.3501,0;4.3247,4.4231,0;2.8231,5.2922,0;-2.1778,-1.516,0;-.7755,-2.5377,0;3.8212,3.5531,0;2.3196,4.4222,0;-1.1777,-1.6165,0;2.8161,3.5483,0;;-.3065,.9518,0;1.0015,0,0;2.2261,.5435,0;1.3133,.9518,0;4.8618,.3132,0;3.5407,-.1913,0;4.3573,1.6344,0;-.5888,-.8082,0;2.3151,2.6828,0;1.8142,1.8173,0;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;-2.6559,-3.6455,0;4.0736,5.721,0;-3.267,-2.2763,0;-1.1653,-3.8074,0;4.8247,4.4233,0;2.5742,5.7259,0;-2.3819,-1.0596,0;-.2785,-2.592,0;4.072,3.1206,0;1.8196,4.4242,0;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;-.993,-.5138,0;-.1847,-1.1027,0;2.7479,2.4323,0;1.8824,2.9332,0;1.3815,2.0678,0;2.247,1.5668,0;2.9848,1.6272,0;

Duplicates CHEMBL104360_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104360_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104360_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104360_s0_t1.sdf

Formula	C₂₄H₂₆NO₄
MW	392.47
InChIKey	YSSXDIGKRLSYCW-PPIQCRAQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
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	4.6
logP	4.2752
PSA	75.63
MR	112.119
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.70132
PM7_Total_Energy_ev	-4668.94644
PM7_Electronic_Energy_ev	-40490.78517
PM7_Dipole_Debye	7.30252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.011
PM7_LUMO_Energy_ev	2.303
PM7_COSMO_Area_square_ang	408.23
PM7_COSMO_Volue_cubic_ang	498.05
PM7_Electron_Affinity_ev	-2.303
PM7_Ionization_Energy_ev	5.011
PM7_Energy_Gap_ev	7.314
PM7_Global_Hardness_ev	3.657
PM7_Global_Softness_ev	0.27344818156959255
PM7_Chemical_Potential_ev	-1.354
PM7_Electronigativity_ev	1.354
PM7_Back_Donation_Energy_ev	-0.91425
PM7_Electrophilicity_ev	0.2506584632212196
OPENEYE_Name	(2~{S})-4-benzyl-2-(~{tert}-butylcarbamoyl)-5-oxo-2-(2-phenylethyl)furan-3-olate
SMILES	c1ccc(cc1)CC2=C(C(OC2=O)(C(=O)NC(C)(C)C)CCc3ccccc3)[O-]
Canonical_SMILES	O=C1O[C@](C(=C1Cc1ccccc1)O)(CCc1ccccc1)C(=O)NC(C)(C)C
InChI	1/C24H27NO4/c1-23(2,3)25-22(28)24(15-14-17-10-6-4-7-11-17)20(26)19(21(27)29-24)16-18-12-8-5-9-13-18/h4-13,26H,14-16H2,1-3H3,(H,25,28)/p-1/fC24H26NO4/h26h,25H/q-1
InChI_3D	1S/C24H27NO4/c1-23(2,3)25-22(28)24(15-14-17-10-6-4-7-11-17)20(26)19(21(27)29-24)16-18-12-8-5-9-13-18/h4-13,26H,14-16H2,1-3H3,(H,25,28)/t24-/m0/s1
AuxInfo	1/1/N:18,19,20,2,1,5,6,3,4,9,10,7,8,22,23,21,12,11,13,15,14,16,24,17,25,26,29,27,28/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;d13;;s15s16;;;;s11s13;s12;s17s22;s18s19s20;s16s24;s15;d16;s14s17;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-2.3615,-3.2414,0;3.8231,5.2883,0;-2.7697,-2.3285,0;-1.3674,-3.3501,0;4.3247,4.4231,0;2.8231,5.2922,0;-2.1778,-1.516,0;-.7755,-2.5377,0;3.8212,3.5531,0;2.3196,4.4222,0;-1.1777,-1.6165,0;2.8161,3.5483,0;;-.3065,.9518,0;1.0015,0,0;2.2261,.5435,0;1.3133,.9518,0;4.8618,.3132,0;3.5407,-.1913,0;4.3573,1.6344,0;-.5888,-.8082,0;2.3151,2.6828,0;1.8142,1.8173,0;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;-2.6559,-3.6455,0;4.0736,5.721,0;-3.267,-2.2763,0;-1.1653,-3.8074,0;4.8247,4.4233,0;2.5742,5.7259,0;-2.3819,-1.0596,0;-.2785,-2.592,0;4.072,3.1206,0;1.8196,4.4242,0;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;-.993,-.5138,0;-.1847,-1.1027,0;2.7479,2.4323,0;1.8824,2.9332,0;1.3815,2.0678,0;2.247,1.5668,0;2.9848,1.6272,0;
Duplicates	CHEMBL104360_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104360_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104360_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104360_s0_t1.sdf