CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101644_s0 (1754)

Formula C₁₉H₂₄N₂O₅

MW 360.41

InChIKey IQUVUZFLISFKHB-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 2

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 1.57

logP 1.7626

PSA 104.73

MR 95.7462

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.20146

PM7_Total_Energy_ev -4507.1646

PM7_Electronic_Energy_ev -34895.93598

PM7_Dipole_Debye 7.88999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.86

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 395.81

PM7_COSMO_Volue_cubic_ang 442.99

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 9.86

PM7_Energy_Gap_ev 8.849

PM7_Global_Hardness_ev 4.4245

PM7_Global_Softness_ev 0.22601423889705052

PM7_Chemical_Potential_ev -5.4355

PM7_Electronigativity_ev 5.4355

PM7_Back_Donation_Energy_ev -1.106125

PM7_Electrophilicity_ev 3.338756949937846

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

SMILES c1ccc(cc1)C=CC(=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)/C=C/c1ccccc1)C

InChI 1/C19H24N2O5/c1-12(2)10-14(18(24)21-15-11-17(23)26-19(15)25)20-16(22)9-8-13-6-4-3-5-7-13/h3-9,12,14-15,19,25H,10-11H2,1-2H3,(H,20,22)(H,21,24)/f/h20-21H

InChI_3D 1S/C19H24N2O5/c1-12(2)10-14(18(24)21-15-11-17(23)26-19(15)25)20-16(22)9-8-13-6-4-3-5-7-13/h3-9,12,14-15,19,25H,10-11H2,1-2H3,(H,20,22)(H,21,24)/b9-8+/t14-,15-,19-/m0/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,8,9,17,12,19,6,18,13,10,7,11,14,20,21,23,22,24,26,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;s9;;s7;s12;s13;;;;s11s17;s15s16s17;s10s18;s11s13;d7;d10;d11;s7s14;s14;s1;s2;s3;s4;s5;s8;s9;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s26;/rC:-3.6978,-5.2022,0;-2.7205,-5.4145,0;-4.008,-4.2515,0;-2.0467,-4.6686,0;-3.3342,-3.5056,0;-2.3501,-3.7103,0;-.3065,.9518,0;-1.6798,-2.9683,0;-.702,-3.1778,0;-.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;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;.9461,-2.6452,0;1.9793,-.2095,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-4.0329,-5.5732,0;-2.5675,-5.8905,0;-4.4971,-4.1475,0;-1.5581,-4.7748,0;-3.4893,-3.0303,0;-1.8335,-2.4925,0;-.5482,-3.6535,0;.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;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;1.0999,-3.1209,0;2.3145,.1615,0;1.5647,2.2506,0;

Duplicates CHEMBL101644_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101644_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101644_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101644_s0.sdf

Formula	C₁₉H₂₄N₂O₅
MW	360.41
InChIKey	IQUVUZFLISFKHB-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	2
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	1.57
logP	1.7626
PSA	104.73
MR	95.7462
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.20146
PM7_Total_Energy_ev	-4507.1646
PM7_Electronic_Energy_ev	-34895.93598
PM7_Dipole_Debye	7.88999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.86
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	395.81
PM7_COSMO_Volue_cubic_ang	442.99
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	9.86
PM7_Energy_Gap_ev	8.849
PM7_Global_Hardness_ev	4.4245
PM7_Global_Softness_ev	0.22601423889705052
PM7_Chemical_Potential_ev	-5.4355
PM7_Electronigativity_ev	5.4355
PM7_Back_Donation_Energy_ev	-1.106125
PM7_Electrophilicity_ev	3.338756949937846
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
SMILES	c1ccc(cc1)C=CC(=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)/C=C/c1ccccc1)C
InChI	1/C19H24N2O5/c1-12(2)10-14(18(24)21-15-11-17(23)26-19(15)25)20-16(22)9-8-13-6-4-3-5-7-13/h3-9,12,14-15,19,25H,10-11H2,1-2H3,(H,20,22)(H,21,24)/f/h20-21H
InChI_3D	1S/C19H24N2O5/c1-12(2)10-14(18(24)21-15-11-17(23)26-19(15)25)20-16(22)9-8-13-6-4-3-5-7-13/h3-9,12,14-15,19,25H,10-11H2,1-2H3,(H,20,22)(H,21,24)/b9-8+/t14-,15-,19-/m0/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,8,9,17,12,19,6,18,13,10,7,11,14,20,21,23,22,24,26,25/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;s9;;s7;s12;s13;;;;s11s17;s15s16s17;s10s18;s11s13;d7;d10;d11;s7s14;s14;s1;s2;s3;s4;s5;s8;s9;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;s26;/rC:-3.6978,-5.2022,0;-2.7205,-5.4145,0;-4.008,-4.2515,0;-2.0467,-4.6686,0;-3.3342,-3.5056,0;-2.3501,-3.7103,0;-.3065,.9518,0;-1.6798,-2.9683,0;-.702,-3.1778,0;-.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;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;.9461,-2.6452,0;1.9793,-.2095,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-4.0329,-5.5732,0;-2.5675,-5.8905,0;-4.4971,-4.1475,0;-1.5581,-4.7748,0;-3.4893,-3.0303,0;-1.8335,-2.4925,0;-.5482,-3.6535,0;.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;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;1.0999,-3.1209,0;2.3145,.1615,0;1.5647,2.2506,0;
Duplicates	CHEMBL101644_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101644_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101644_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101644_s0.sdf