CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100405_s0 (428)

Formula C₂₂H₂₆N₂O₆

MW 414.46

InChIKey BSVUOPHXZOKMKE-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

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 1.57

logP 2.2814

PSA 113.96

MR 109.653

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.96704

PM7_Total_Energy_ev -5197.59492

PM7_Electronic_Energy_ev -42524.01552

PM7_Dipole_Debye 7.78828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 439.94

PM7_COSMO_Volue_cubic_ang 495.54

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 3.078236721670749

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

SMILES c1ccc2cc(ccc2c1)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)COc1ccc2c(c1)cccc2)C

InChI 1/C22H26N2O6/c1-13(2)9-17(21(27)24-18-11-20(26)30-22(18)28)23-19(25)12-29-16-8-7-14-5-3-4-6-15(14)10-16/h3-8,10,13,17-18,22,28H,9,11-12H2,1-2H3,(H,23,25)(H,24,27)/f/h23-24H

InChI_3D 1S/C22H26N2O6/c1-13(2)9-17(21(27)24-18-11-20(26)30-22(18)28)23-19(25)12-29-16-8-7-14-5-3-4-6-15(14)10-16/h3-8,10,13,17-18,22,28H,9,11-12H2,1-2H3,(H,23,25)(H,24,27)/t17-,18-,22-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,20,7,14,19,22,8,9,10,21,15,12,11,13,16,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11;s14;s15;;;s12;;s13s20;s17s18s20;s13s15;s12s21;d11;d12;d13;s11s16;s16;s10s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s29;/rC:.8379,-7.9472,0;1.5119,-7.2007,0;-.1398,-7.7351,0;1.208,-6.2422,0;-1.429,-6.5726,0;-1.7397,-5.617,0;-.0793,-5.0815,0;-.4514,-6.7831,0;.2235,-6.0375,0;-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;-.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;.9911,-8.4231,0;2.0005,-7.3067,0;-.4748,-8.1063,0;1.543,-5.871,0;-1.7641,-6.9438,0;-2.2287,-5.5124,0;.2568,-4.7112,0;.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;-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 CHEMBL100405_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100405_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100405_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100405_s0.sdf

Formula	C₂₂H₂₆N₂O₆
MW	414.46
InChIKey	BSVUOPHXZOKMKE-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
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	1.57
logP	2.2814
PSA	113.96
MR	109.653
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.96704
PM7_Total_Energy_ev	-5197.59492
PM7_Electronic_Energy_ev	-42524.01552
PM7_Dipole_Debye	7.78828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	439.94
PM7_COSMO_Volue_cubic_ang	495.54
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	3.078236721670749
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[[2-(2-naphthyloxy)acetyl]amino]pentanamide
SMILES	c1ccc2cc(ccc2c1)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)COc1ccc2c(c1)cccc2)C
InChI	1/C22H26N2O6/c1-13(2)9-17(21(27)24-18-11-20(26)30-22(18)28)23-19(25)12-29-16-8-7-14-5-3-4-6-15(14)10-16/h3-8,10,13,17-18,22,28H,9,11-12H2,1-2H3,(H,23,25)(H,24,27)/f/h23-24H
InChI_3D	1S/C22H26N2O6/c1-13(2)9-17(21(27)24-18-11-20(26)30-22(18)28)23-19(25)12-29-16-8-7-14-5-3-4-6-15(14)10-16/h3-8,10,13,17-18,22,28H,9,11-12H2,1-2H3,(H,23,25)(H,24,27)/t17-,18-,22-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,20,7,14,19,22,8,9,10,21,15,12,11,13,16,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11;s14;s15;;;s12;;s13s20;s17s18s20;s13s15;s12s21;d11;d12;d13;s11s16;s16;s10s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s29;/rC:.8379,-7.9472,0;1.5119,-7.2007,0;-.1398,-7.7351,0;1.208,-6.2422,0;-1.429,-6.5726,0;-1.7397,-5.617,0;-.0793,-5.0815,0;-.4514,-6.7831,0;.2235,-6.0375,0;-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;-.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;.9911,-8.4231,0;2.0005,-7.3067,0;-.4748,-8.1063,0;1.543,-5.871,0;-1.7641,-6.9438,0;-2.2287,-5.5124,0;.2568,-4.7112,0;.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;-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	CHEMBL100405_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100405_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100405_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100405_s0.sdf