CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102005_s0 (2157)

Formula C₂₅H₃₀N₂O₆

MW 454.52

InChIKey YMYGKHWZVMKILN-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.719

PSA 113.96

MR 121.6

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.62617

PM7_Total_Energy_ev -5620.14988

PM7_Electronic_Energy_ev -51671.33367

PM7_Dipole_Debye 8.04241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 448.41

PM7_COSMO_Volue_cubic_ang 562.68

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 9.367

PM7_Global_Hardness_ev 4.6835

PM7_Global_Softness_ev 0.2135155332550443

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -1.170875

PM7_Electrophilicity_ev 2.637543530479342

OPENEYE_Name (2~{S})-2-[[2-(2-benzylphenoxy)acetyl]amino]-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-pentanamide

SMILES c1ccc(cc1)Cc2ccccc2OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)COc1ccccc1Cc1ccccc1)C

InChI 1/C25H30N2O6/c1-16(2)12-19(24(30)27-20-14-23(29)33-25(20)31)26-22(28)15-32-21-11-7-6-10-18(21)13-17-8-4-3-5-9-17/h3-11,16,19-20,25,31H,12-15H2,1-2H3,(H,26,28)(H,27,30)/f/h26-27H

InChI_3D 1S/C25H30N2O6/c1-16(2)12-19(24(30)27-20-14-23(29)33-25(20)31)26-22(28)15-32-21-11-7-6-10-18(21)13-17-8-4-3-5-9-17/h3-11,16,19-20,25,31H,12-15H2,1-2H3,(H,26,28)(H,27,30)/t19-,20-,25-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,23,21,16,22,25,10,11,24,17,12,14,13,15,18,27,26,29,28,30,32,33,31/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s13;s16;s17;;;s10s11;s14;;s15s23;s19s20s23;s15s17;s14s24;d13;d14;d15;s13s18;s18;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s32;/rC:-5.6581,-4.7927,0;-5.3505,-5.7442,0;-4.9921,-4.0467,0;-.4467,-6.7844,0;.2258,-6.0442,0;-4.367,-5.9519,0;-4.0086,-4.2543,0;-1.4251,-6.5777,0;-.0832,-5.0877,0;-3.691,-5.208,0;-1.7342,-5.6212,0;-1.0648,-4.8714,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-2.7126,-5.4146,0;-.702,-3.1778,0;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-1.3723,-3.9198,0;-6.1473,-4.6894,0;-5.6851,-6.1158,0;-5.1479,-3.5716,0;-.2929,-7.2602,0;.7146,-6.1497,0;-4.2133,-6.4277,0;-3.6756,-3.8813,0;-1.7597,-6.9492,0;.253,-4.7177,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-2.8159,-5.9038,0;-2.6093,-4.9254,0;-1.073,-2.8426,0;-.331,-3.5129,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0;

Duplicates CHEMBL102005_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102005_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102005_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102005_s0.sdf

Formula	C₂₅H₃₀N₂O₆
MW	454.52
InChIKey	YMYGKHWZVMKILN-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.719
PSA	113.96
MR	121.6
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.62617
PM7_Total_Energy_ev	-5620.14988
PM7_Electronic_Energy_ev	-51671.33367
PM7_Dipole_Debye	8.04241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	448.41
PM7_COSMO_Volue_cubic_ang	562.68
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	9.367
PM7_Global_Hardness_ev	4.6835
PM7_Global_Softness_ev	0.2135155332550443
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-1.170875
PM7_Electrophilicity_ev	2.637543530479342
OPENEYE_Name	(2~{S})-2-[[2-(2-benzylphenoxy)acetyl]amino]-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)Cc2ccccc2OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)COc1ccccc1Cc1ccccc1)C
InChI	1/C25H30N2O6/c1-16(2)12-19(24(30)27-20-14-23(29)33-25(20)31)26-22(28)15-32-21-11-7-6-10-18(21)13-17-8-4-3-5-9-17/h3-11,16,19-20,25,31H,12-15H2,1-2H3,(H,26,28)(H,27,30)/f/h26-27H
InChI_3D	1S/C25H30N2O6/c1-16(2)12-19(24(30)27-20-14-23(29)33-25(20)31)26-22(28)15-32-21-11-7-6-10-18(21)13-17-8-4-3-5-9-17/h3-11,16,19-20,25,31H,12-15H2,1-2H3,(H,26,28)(H,27,30)/t19-,20-,25-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,23,21,16,22,25,10,11,24,17,12,14,13,15,18,27,26,29,28,30,32,33,31/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s13;s16;s17;;;s10s11;s14;;s15s23;s19s20s23;s15s17;s14s24;d13;d14;d15;s13s18;s18;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s32;/rC:-5.6581,-4.7927,0;-5.3505,-5.7442,0;-4.9921,-4.0467,0;-.4467,-6.7844,0;.2258,-6.0442,0;-4.367,-5.9519,0;-4.0086,-4.2543,0;-1.4251,-6.5777,0;-.0832,-5.0877,0;-3.691,-5.208,0;-1.7342,-5.6212,0;-1.0648,-4.8714,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-2.7126,-5.4146,0;-.702,-3.1778,0;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-1.3723,-3.9198,0;-6.1473,-4.6894,0;-5.6851,-6.1158,0;-5.1479,-3.5716,0;-.2929,-7.2602,0;.7146,-6.1497,0;-4.2133,-6.4277,0;-3.6756,-3.8813,0;-1.7597,-6.9492,0;.253,-4.7177,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-2.8159,-5.9038,0;-2.6093,-4.9254,0;-1.073,-2.8426,0;-.331,-3.5129,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0;
Duplicates	CHEMBL102005_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102005_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102005_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102005_s0.sdf