CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101182_s0 (1262)

Formula C₂₄H₂₉N₃O₆

MW 455.51

InChIKey LDDAWLZYJRJPPR-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.0266

PSA 125.99

MR 121.477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.16759

PM7_Total_Energy_ev -5670.05025

PM7_Electronic_Energy_ev -49087.16518

PM7_Dipole_Debye 6.84638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -0.16

PM7_COSMO_Area_square_ang 481.93

PM7_COSMO_Volue_cubic_ang 552.49

PM7_Electron_Affinity_ev 0.16

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 2.2657936333372963

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

SMILES c1ccc(cc1)Oc2cccc(c2)NCC(=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)CNc1cccc(c1)Oc1ccccc1)C

InChI 1/C24H29N3O6/c1-15(2)11-19(23(30)27-20-13-22(29)33-24(20)31)26-21(28)14-25-16-7-6-10-18(12-16)32-17-8-4-3-5-9-17/h3-10,12,15,19-20,24-25,31H,11,13-14H2,1-2H3,(H,26,28)(H,27,30)/f/h26-27H

InChI_3D 1S/C24H29N3O6/c1-15(2)11-19(23(30)27-20-13-22(29)33-24(20)31)26-21(28)14-25-16-7-6-10-18(12-16)32-17-8-4-3-5-9-17/h3-10,12,15,19-20,24-25,31H,11,13-14H2,1-2H3,(H,26,28)(H,27,30)/t19-,20-,24-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,22,9,16,21,24,10,11,12,23,17,14,13,15,18,25,27,26,29,28,30,32,33,31/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;;s13;s16;s17;;;s14;;s15s22;s19s20s22;s10s21;s15s17;s14s23;d13;d14;d15;s13s18;s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s32;/rC:-5.7801,-6.5367,0;-5.113,-5.7917,0;-5.474,-7.4887,0;.2243,-6.0325,0;-.0873,-5.0823,0;-4.1298,-6.0009,0;-4.4908,-7.6979,0;-.4484,-6.7794,0;-1.7376,-5.6183,0;-1.0648,-4.8714,0;-3.8137,-6.955,0;-1.4328,-6.5761,0;-.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;-1.3723,-3.9198,0;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;-2.102,-7.3191,0;-6.2692,-6.4327,0;-5.2681,-5.3164,0;-5.8091,-7.8598,0;.7135,-6.1358,0;.2473,-4.7108,0;-3.7963,-5.6284,0;-4.3378,-8.1739,0;-.2926,-7.2545,0;-2.2263,-5.5128,0;.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;-1.8612,-3.8151,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0;

Duplicates CHEMBL101182_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101182_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101182_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101182_s0.sdf

Formula	C₂₄H₂₉N₃O₆
MW	455.51
InChIKey	LDDAWLZYJRJPPR-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.0266
PSA	125.99
MR	121.477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.16759
PM7_Total_Energy_ev	-5670.05025
PM7_Electronic_Energy_ev	-49087.16518
PM7_Dipole_Debye	6.84638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-0.16
PM7_COSMO_Area_square_ang	481.93
PM7_COSMO_Volue_cubic_ang	552.49
PM7_Electron_Affinity_ev	0.16
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	2.2657936333372963
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[[2-(3-phenoxyanilino)acetyl]amino]pentanamide
SMILES	c1ccc(cc1)Oc2cccc(c2)NCC(=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)CNc1cccc(c1)Oc1ccccc1)C
InChI	1/C24H29N3O6/c1-15(2)11-19(23(30)27-20-13-22(29)33-24(20)31)26-21(28)14-25-16-7-6-10-18(12-16)32-17-8-4-3-5-9-17/h3-10,12,15,19-20,24-25,31H,11,13-14H2,1-2H3,(H,26,28)(H,27,30)/f/h26-27H
InChI_3D	1S/C24H29N3O6/c1-15(2)11-19(23(30)27-20-13-22(29)33-24(20)31)26-21(28)14-25-16-7-6-10-18(12-16)32-17-8-4-3-5-9-17/h3-10,12,15,19-20,24-25,31H,11,13-14H2,1-2H3,(H,26,28)(H,27,30)/t19-,20-,24-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,22,9,16,21,24,10,11,12,23,17,14,13,15,18,25,27,26,29,28,30,32,33,31/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;;s13;s16;s17;;;s14;;s15s22;s19s20s22;s10s21;s15s17;s14s23;d13;d14;d15;s13s18;s18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s32;/rC:-5.7801,-6.5367,0;-5.113,-5.7917,0;-5.474,-7.4887,0;.2243,-6.0325,0;-.0873,-5.0823,0;-4.1298,-6.0009,0;-4.4908,-7.6979,0;-.4484,-6.7794,0;-1.7376,-5.6183,0;-1.0648,-4.8714,0;-3.8137,-6.955,0;-1.4328,-6.5761,0;-.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;-1.3723,-3.9198,0;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;-2.102,-7.3191,0;-6.2692,-6.4327,0;-5.2681,-5.3164,0;-5.8091,-7.8598,0;.7135,-6.1358,0;.2473,-4.7108,0;-3.7963,-5.6284,0;-4.3378,-8.1739,0;-.2926,-7.2545,0;-2.2263,-5.5128,0;.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;-1.8612,-3.8151,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0;
Duplicates	CHEMBL101182_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101182_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101182_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101182_s0.sdf