CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101141_s0 (1218)

Formula C₂₅H₃₀N₂O₇

MW 470.52

InChIKey UVNUKWQAHJOJOZ-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 2.29

logP 2.7072

PSA 123.19

MR 123.126

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.9944

PM7_Total_Energy_ev -5914.98838

PM7_Electronic_Energy_ev -58068.40641

PM7_Dipole_Debye 2.56906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 417.09

PM7_COSMO_Volue_cubic_ang 580.82

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 9.098

PM7_Global_Hardness_ev 4.549

PM7_Global_Softness_ev 0.21982853374367992

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -1.13725

PM7_Electrophilicity_ev 2.840960211035392

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

SMILES c1ccc(cc1)COc2ccccc2OCC(=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)COc1ccccc1OCc1ccccc1)C

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

InChI_3D 1S/C25H30N2O7/c1-16(2)12-18(24(30)27-19-13-23(29)34-25(19)31)26-22(28)15-33-21-11-7-6-10-20(21)32-14-17-8-4-3-5-9-17/h3-11,16,18-19,25,31H,12-15H2,1-2H3,(H,26,28)(H,27,30)/t18-,19-,25-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,23,16,21,22,25,10,24,17,11,12,14,13,15,18,27,26,29,28,30,32,33,34,31/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;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:-3.957,-1.6022,0;-4.6273,-2.3443,0;-2.978,-1.8059,0;-.4467,-6.7844,0;.2258,-6.0442,0;-4.3154,-3.2999,0;-2.6661,-2.7615,0;-1.4251,-6.5777,0;-.0832,-5.0877,0;-3.3332,-3.5133,0;-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;-3.0229,-4.464,0;-.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;-2.7126,-5.4146,0;-1.3723,-3.9198,0;-4.1122,-1.1269,0;-5.1164,-2.2403,0;-2.6444,-1.4334,0;-.2929,-7.2602,0;.7146,-6.1497,0;-4.6506,-3.6709,0;-2.1765,-2.8634,0;-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;-3.4982,-4.6191,0;-2.5476,-4.3088,0;-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 CHEMBL101141_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101141_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101141_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101141_s0.sdf

Formula	C₂₅H₃₀N₂O₇
MW	470.52
InChIKey	UVNUKWQAHJOJOZ-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	2.29
logP	2.7072
PSA	123.19
MR	123.126
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.9944
PM7_Total_Energy_ev	-5914.98838
PM7_Electronic_Energy_ev	-58068.40641
PM7_Dipole_Debye	2.56906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	417.09
PM7_COSMO_Volue_cubic_ang	580.82
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	9.098
PM7_Global_Hardness_ev	4.549
PM7_Global_Softness_ev	0.21982853374367992
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-1.13725
PM7_Electrophilicity_ev	2.840960211035392
OPENEYE_Name	(2~{S})-2-[[2-(2-benzyloxyphenoxy)acetyl]amino]-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)COc2ccccc2OCC(=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)COc1ccccc1OCc1ccccc1)C
InChI	1/C25H30N2O7/c1-16(2)12-18(24(30)27-19-13-23(29)34-25(19)31)26-22(28)15-33-21-11-7-6-10-20(21)32-14-17-8-4-3-5-9-17/h3-11,16,18-19,25,31H,12-15H2,1-2H3,(H,26,28)(H,27,30)/f/h26-27H
InChI_3D	1S/C25H30N2O7/c1-16(2)12-18(24(30)27-19-13-23(29)34-25(19)31)26-22(28)15-33-21-11-7-6-10-20(21)32-14-17-8-4-3-5-9-17/h3-11,16,18-19,25,31H,12-15H2,1-2H3,(H,26,28)(H,27,30)/t18-,19-,25-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,23,16,21,22,25,10,24,17,11,12,14,13,15,18,27,26,29,28,30,32,33,34,31/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;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:-3.957,-1.6022,0;-4.6273,-2.3443,0;-2.978,-1.8059,0;-.4467,-6.7844,0;.2258,-6.0442,0;-4.3154,-3.2999,0;-2.6661,-2.7615,0;-1.4251,-6.5777,0;-.0832,-5.0877,0;-3.3332,-3.5133,0;-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;-3.0229,-4.464,0;-.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;-2.7126,-5.4146,0;-1.3723,-3.9198,0;-4.1122,-1.1269,0;-5.1164,-2.2403,0;-2.6444,-1.4334,0;-.2929,-7.2602,0;.7146,-6.1497,0;-4.6506,-3.6709,0;-2.1765,-2.8634,0;-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;-3.4982,-4.6191,0;-2.5476,-4.3088,0;-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	CHEMBL101141_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101141_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101141_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101141_s0.sdf