CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101448_s0 (1525)

Formula C₂₃H₂₈N₂O₅

MW 412.48

InChIKey KYJHBJPEBQLNOM-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

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 2.05

logP 2.8352

PSA 104.73

MR 112.934

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.06138

PM7_Total_Energy_ev -5053.02329

PM7_Electronic_Energy_ev -44660.23626

PM7_Dipole_Debye 7.82122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 403.93

PM7_COSMO_Volue_cubic_ang 513.08

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 3.195239670468948

OPENEYE_Name (2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[3-(1-naphthyl)propanoylamino]pentanamide

SMILES c1ccc2c(c1)cccc2CCC(=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)CCc1cccc2c1cccc2)C

InChI 1/C23H28N2O5/c1-14(2)12-18(22(28)25-19-13-21(27)30-23(19)29)24-20(26)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,14,18-19,23,29H,10-13H2,1-2H3,(H,24,26)(H,25,28)/f/h24-25H

InChI_3D 1S/C23H28N2O5/c1-14(2)12-18(22(28)25-19-13-21(27)30-23(19)29)24-20(26)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,14,18-19,23,29H,10-13H2,1-2H3,(H,24,26)(H,25,28)/t18-,19-,23-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,6,7,5,19,20,21,14,23,8,10,9,22,15,12,11,13,16,25,24,27,26,28,30,29/E:(1,2)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;s11;s14;s15;;;s10;s12s19;;s13s21;s17s18s21;s13s15;s12s22;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;s21;s22;s23;s24;s25;s30;/rC:-1.1185,-7.5254,0;-.4464,-6.7773,0;-3.7018,-5.2014,0;-2.0968,-7.3156,0;-.7526,-5.8195,0;-3.3888,-6.1563,0;-3.0287,-4.4542,0;-2.4107,-6.3644,0;-1.7376,-5.6172,0;-2.0426,-4.6619,0;-.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;-1.3723,-3.9198,0;-.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;-.9642,-8.001,0;.0425,-6.8821,0;-4.191,-5.098,0;-2.4309,-7.6877,0;-.4184,-5.4476,0;-3.7229,-6.5282,0;-3.1836,-3.9788,0;.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;-1.0013,-4.255,0;-1.7434,-3.5847,0;-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 CHEMBL101448_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101448_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101448_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101448_s0.sdf

Formula	C₂₃H₂₈N₂O₅
MW	412.48
InChIKey	KYJHBJPEBQLNOM-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
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	2.05
logP	2.8352
PSA	104.73
MR	112.934
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.06138
PM7_Total_Energy_ev	-5053.02329
PM7_Electronic_Energy_ev	-44660.23626
PM7_Dipole_Debye	7.82122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	403.93
PM7_COSMO_Volue_cubic_ang	513.08
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	3.195239670468948
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[3-(1-naphthyl)propanoylamino]pentanamide
SMILES	c1ccc2c(c1)cccc2CCC(=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)CCc1cccc2c1cccc2)C
InChI	1/C23H28N2O5/c1-14(2)12-18(22(28)25-19-13-21(27)30-23(19)29)24-20(26)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,14,18-19,23,29H,10-13H2,1-2H3,(H,24,26)(H,25,28)/f/h24-25H
InChI_3D	1S/C23H28N2O5/c1-14(2)12-18(22(28)25-19-13-21(27)30-23(19)29)24-20(26)11-10-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,14,18-19,23,29H,10-13H2,1-2H3,(H,24,26)(H,25,28)/t18-,19-,23-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,6,7,5,19,20,21,14,23,8,10,9,22,15,12,11,13,16,25,24,27,26,28,30,29/E:(1,2)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;s11;s14;s15;;;s10;s12s19;;s13s21;s17s18s21;s13s15;s12s22;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;s21;s22;s23;s24;s25;s30;/rC:-1.1185,-7.5254,0;-.4464,-6.7773,0;-3.7018,-5.2014,0;-2.0968,-7.3156,0;-.7526,-5.8195,0;-3.3888,-6.1563,0;-3.0287,-4.4542,0;-2.4107,-6.3644,0;-1.7376,-5.6172,0;-2.0426,-4.6619,0;-.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;-1.3723,-3.9198,0;-.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;-.9642,-8.001,0;.0425,-6.8821,0;-4.191,-5.098,0;-2.4309,-7.6877,0;-.4184,-5.4476,0;-3.7229,-6.5282,0;-3.1836,-3.9788,0;.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;-1.0013,-4.255,0;-1.7434,-3.5847,0;-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	CHEMBL101448_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101448_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101448_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101448_s0.sdf