CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101108_s0 (1177)

Formula C₂₂H₂₆N₂O₅

MW 398.46

InChIKey YVSKXYRRWPMEKU-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.4451

PSA 104.73

MR 108.127

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.73881

PM7_Total_Energy_ev -4903.10808

PM7_Electronic_Energy_ev -41326.8176

PM7_Dipole_Debye 8.29283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 407.52

PM7_COSMO_Volue_cubic_ang 484.86

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -5.193

PM7_Electronigativity_ev 5.193

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 3.394668806646526

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

SMILES c1ccc2cc(ccc2c1)CC(=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)Cc1ccc2c(c1)cccc2)C

InChI 1/C22H26N2O5/c1-13(2)9-17(21(27)24-18-12-20(26)29-22(18)28)23-19(25)11-14-7-8-15-5-3-4-6-16(15)10-14/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/C22H26N2O5/c1-13(2)9-17(21(27)24-18-12-20(26)29-22(18)28)23-19(25)11-14-7-8-15-5-3-4-6-16(15)10-14/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:17,18,1,2,3,4,6,5,20,7,19,14,22,10,8,9,21,15,12,11,13,16,24,23,26,25,27,29,28/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11;s14;s15;;;s10s12;;s13s20;s17s18s20;s13s15;s12s21;d11;d12;d13;s11s16;s16;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:-3.0846,-7.1056,0;-2.1012,-7.316,0;-3.3898,-6.1527,0;-1.4231,-6.5735,0;-3.0277,-4.455,0;-2.3555,-3.7081,0;-1.0615,-4.8784,0;-2.7212,-5.4069,0;-1.738,-5.6186,0;-1.3723,-3.9198,0;-.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;-3.4202,-7.4762,0;-1.9487,-7.7922,0;-3.8788,-6.0483,0;-.9341,-6.6781,0;-3.5167,-4.3505,0;-2.5094,-3.2324,0;-.5728,-4.9843,0;.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;-.331,-3.5129,0;-1.073,-2.8426,0;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 CHEMBL101108_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101108_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101108_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101108_s0.sdf

Formula	C₂₂H₂₆N₂O₅
MW	398.46
InChIKey	YVSKXYRRWPMEKU-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.4451
PSA	104.73
MR	108.127
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.73881
PM7_Total_Energy_ev	-4903.10808
PM7_Electronic_Energy_ev	-41326.8176
PM7_Dipole_Debye	8.29283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	407.52
PM7_COSMO_Volue_cubic_ang	484.86
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-5.193
PM7_Electronigativity_ev	5.193
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	3.394668806646526
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[[2-(2-naphthyl)acetyl]amino]pentanamide
SMILES	c1ccc2cc(ccc2c1)CC(=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)Cc1ccc2c(c1)cccc2)C
InChI	1/C22H26N2O5/c1-13(2)9-17(21(27)24-18-12-20(26)29-22(18)28)23-19(25)11-14-7-8-15-5-3-4-6-16(15)10-14/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/C22H26N2O5/c1-13(2)9-17(21(27)24-18-12-20(26)29-22(18)28)23-19(25)11-14-7-8-15-5-3-4-6-16(15)10-14/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:17,18,1,2,3,4,6,5,20,7,19,14,22,10,8,9,21,15,12,11,13,16,24,23,26,25,27,29,28/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11;s14;s15;;;s10s12;;s13s20;s17s18s20;s13s15;s12s21;d11;d12;d13;s11s16;s16;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:-3.0846,-7.1056,0;-2.1012,-7.316,0;-3.3898,-6.1527,0;-1.4231,-6.5735,0;-3.0277,-4.455,0;-2.3555,-3.7081,0;-1.0615,-4.8784,0;-2.7212,-5.4069,0;-1.738,-5.6186,0;-1.3723,-3.9198,0;-.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;-3.4202,-7.4762,0;-1.9487,-7.7922,0;-3.8788,-6.0483,0;-.9341,-6.6781,0;-3.5167,-4.3505,0;-2.5094,-3.2324,0;-.5728,-4.9843,0;.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;-.331,-3.5129,0;-1.073,-2.8426,0;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	CHEMBL101108_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101108_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101108_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101108_s0.sdf