CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101714_s0 (1841)

Formula C₁₉H₂₆N₂O₆

MW 378.42

InChIKey SWFLTQBMIJVLEP-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 3

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 0.6

logP 1.5183

PSA 113.96

MR 96.9542

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.16857

PM7_Total_Energy_ev -4829.67565

PM7_Electronic_Energy_ev -39306.29413

PM7_Dipole_Debye 7.64145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 384.17

PM7_COSMO_Volue_cubic_ang 468.82

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 9.254

PM7_Global_Hardness_ev 4.627

PM7_Global_Softness_ev 0.2161227577263886

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.15675

PM7_Electrophilicity_ev 2.4773010590015128

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

SMILES c1ccc(cc1)OCCC(=O)NC(C(=O)NC2CC(=O)OC2O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)CCOc1ccccc1)C

InChI 1/C19H26N2O6/c1-12(2)10-14(18(24)21-15-11-17(23)27-19(15)25)20-16(22)8-9-26-13-6-4-3-5-7-13/h3-7,12,14-15,19,25H,8-11H2,1-2H3,(H,20,22)(H,21,24)/f/h20-21H

InChI_3D 1S/C19H26N2O6/c1-12(2)10-14(18(24)21-15-11-17(23)27-19(15)25)20-16(22)8-9-26-13-6-4-3-5-7-13/h3-7,12,14-15,19,25H,8-11H2,1-2H3,(H,20,22)(H,21,24)/t14-,15-,19-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,15,17,16,10,19,6,18,11,8,7,9,12,21,20,23,22,24,26,27,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;;;s8;;s15;s9s16;s13s14s16;s9s11;s8s18;d7;d8;d9;s7s12;s12;s6s17;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;/rC:-1.117,-7.5264,0;-.4445,-6.7863,0;-2.0954,-7.3198,0;-.7536,-5.8298,0;-2.4045,-6.3633,0;-1.7352,-5.6134,0;-.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;-1.3723,-3.9198,0;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;-2.0426,-4.6619,0;-.9632,-8.0022,0;.0443,-6.8918,0;-2.4301,-7.6913,0;-.4173,-5.4598,0;-2.8937,-6.26,0;.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;-1.7434,-3.5847,0;-1.0013,-4.255,0;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 CHEMBL101714_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101714_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101714_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101714_s0.sdf

Formula	C₁₉H₂₆N₂O₆
MW	378.42
InChIKey	SWFLTQBMIJVLEP-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	3
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	0.6
logP	1.5183
PSA	113.96
MR	96.9542
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.16857
PM7_Total_Energy_ev	-4829.67565
PM7_Electronic_Energy_ev	-39306.29413
PM7_Dipole_Debye	7.64145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	384.17
PM7_COSMO_Volue_cubic_ang	468.82
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	9.254
PM7_Global_Hardness_ev	4.627
PM7_Global_Softness_ev	0.2161227577263886
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.15675
PM7_Electrophilicity_ev	2.4773010590015128
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-(3-phenoxypropanoylamino)pentanamide
SMILES	c1ccc(cc1)OCCC(=O)NC(C(=O)NC2CC(=O)OC2O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)CCOc1ccccc1)C
InChI	1/C19H26N2O6/c1-12(2)10-14(18(24)21-15-11-17(23)27-19(15)25)20-16(22)8-9-26-13-6-4-3-5-7-13/h3-7,12,14-15,19,25H,8-11H2,1-2H3,(H,20,22)(H,21,24)/f/h20-21H
InChI_3D	1S/C19H26N2O6/c1-12(2)10-14(18(24)21-15-11-17(23)27-19(15)25)20-16(22)8-9-26-13-6-4-3-5-7-13/h3-7,12,14-15,19,25H,8-11H2,1-2H3,(H,20,22)(H,21,24)/t14-,15-,19-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,15,17,16,10,19,6,18,11,8,7,9,12,21,20,23,22,24,26,27,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s10;s11;;;s8;;s15;s9s16;s13s14s16;s9s11;s8s18;d7;d8;d9;s7s12;s12;s6s17;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;/rC:-1.117,-7.5264,0;-.4445,-6.7863,0;-2.0954,-7.3198,0;-.7536,-5.8298,0;-2.4045,-6.3633,0;-1.7352,-5.6134,0;-.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;-1.3723,-3.9198,0;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;-2.0426,-4.6619,0;-.9632,-8.0022,0;.0443,-6.8918,0;-2.4301,-7.6913,0;-.4173,-5.4598,0;-2.8937,-6.26,0;.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;-1.7434,-3.5847,0;-1.0013,-4.255,0;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	CHEMBL101714_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101714_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101714_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101714_s0.sdf