CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100788_s0 (829)

Formula C₂₅H₃₀N₂O₇

MW 470.52

InChIKey BFPUIOQNJUXNHM-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.7072

PSA 123.19

MR 123.126

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.32418

PM7_Total_Energy_ev -5914.94441

PM7_Electronic_Energy_ev -49811.39531

PM7_Dipole_Debye 8.63996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.268

PM7_COSMO_Area_square_ang 505.36

PM7_COSMO_Volue_cubic_ang 570.22

PM7_Electron_Affinity_ev 0.268

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 2.4096672037970235

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

SMILES c1ccc(cc1)COc2ccc(cc2)OCC(=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)COc1ccc(cc1)OCc1ccccc1)C

InChI 1/C25H30N2O7/c1-16(2)12-20(24(30)27-21-13-23(29)34-25(21)31)26-22(28)15-33-19-10-8-18(9-11-19)32-14-17-6-4-3-5-7-17/h3-11,16,20-21,25,31H,12-15H2,1-2H3,(H,26,28)(H,27,30)/f/h26-27H

InChI_3D 1S/C25H30N2O7/c1-16(2)12-20(24(30)27-21-13-23(29)34-25(21)31)26-22(28)15-33-19-10-8-18(9-11-19)32-14-17-6-4-3-5-7-17/h3-11,16,20-21,25,31H,12-15H2,1-2H3,(H,26,28)(H,27,30)/t20-,21-,25-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,23,16,21,22,25,10,11,12,24,17,14,13,15,18,27,26,29,28,30,32,33,34,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;s16;s17;;;s10;s14;;s15s23;s19s20s23;s15s17;s14s24;d13;d14;d15;s13s18;s18;s11s21;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:-2.8274,-10.7119,0;-1.8502,-10.9242,0;-3.1377,-9.7612,0;-1.1764,-10.1783,0;-2.4639,-9.0153,0;.2258,-6.0442,0;-1.4251,-6.5777,0;-.0832,-5.0877,0;-1.7342,-5.6212,0;-1.4798,-9.2201,0;-.4467,-6.7844,0;-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;-.8095,-8.478,0;-.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;-.1392,-7.7359,0;-1.3723,-3.9198,0;-3.1626,-11.0829,0;-1.6972,-11.4002,0;-3.6268,-9.6572,0;-.6878,-10.2845,0;-2.619,-8.54,0;.7146,-6.1497,0;-1.7597,-6.9492,0;.253,-4.7177,0;-2.2234,-5.5179,0;.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;-.4385,-8.8132,0;-1.1805,-8.1428,0;-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 CHEMBL100788_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100788_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100788_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100788_s0.sdf

Formula	C₂₅H₃₀N₂O₇
MW	470.52
InChIKey	BFPUIOQNJUXNHM-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.7072
PSA	123.19
MR	123.126
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.32418
PM7_Total_Energy_ev	-5914.94441
PM7_Electronic_Energy_ev	-49811.39531
PM7_Dipole_Debye	8.63996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.268
PM7_COSMO_Area_square_ang	505.36
PM7_COSMO_Volue_cubic_ang	570.22
PM7_Electron_Affinity_ev	0.268
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	2.4096672037970235
OPENEYE_Name	(2~{S})-2-[[2-(4-benzyloxyphenoxy)acetyl]amino]-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)COc2ccc(cc2)OCC(=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)COc1ccc(cc1)OCc1ccccc1)C
InChI	1/C25H30N2O7/c1-16(2)12-20(24(30)27-21-13-23(29)34-25(21)31)26-22(28)15-33-19-10-8-18(9-11-19)32-14-17-6-4-3-5-7-17/h3-11,16,20-21,25,31H,12-15H2,1-2H3,(H,26,28)(H,27,30)/f/h26-27H
InChI_3D	1S/C25H30N2O7/c1-16(2)12-20(24(30)27-21-13-23(29)34-25(21)31)26-22(28)15-33-19-10-8-18(9-11-19)32-14-17-6-4-3-5-7-17/h3-11,16,20-21,25,31H,12-15H2,1-2H3,(H,26,28)(H,27,30)/t20-,21-,25-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,23,16,21,22,25,10,11,12,24,17,14,13,15,18,27,26,29,28,30,32,33,34,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s13;s16;s17;;;s10;s14;;s15s23;s19s20s23;s15s17;s14s24;d13;d14;d15;s13s18;s18;s11s21;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:-2.8274,-10.7119,0;-1.8502,-10.9242,0;-3.1377,-9.7612,0;-1.1764,-10.1783,0;-2.4639,-9.0153,0;.2258,-6.0442,0;-1.4251,-6.5777,0;-.0832,-5.0877,0;-1.7342,-5.6212,0;-1.4798,-9.2201,0;-.4467,-6.7844,0;-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;-.8095,-8.478,0;-.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;-.1392,-7.7359,0;-1.3723,-3.9198,0;-3.1626,-11.0829,0;-1.6972,-11.4002,0;-3.6268,-9.6572,0;-.6878,-10.2845,0;-2.619,-8.54,0;.7146,-6.1497,0;-1.7597,-6.9492,0;.253,-4.7177,0;-2.2234,-5.5179,0;.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;-.4385,-8.8132,0;-1.1805,-8.1428,0;-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	CHEMBL100788_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100788_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100788_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100788_s0.sdf