CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100769_s0 (812)

Formula C₂₄H₃₀N₂O₅

MW 426.51

InChIKey FQPDLFQJGSURHC-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 3

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 2.55

logP 3.2253

PSA 104.73

MR 117.741

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.75883

PM7_Total_Energy_ev -5203.00702

PM7_Electronic_Energy_ev -46849.30983

PM7_Dipole_Debye 7.06094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 435.45

PM7_COSMO_Volue_cubic_ang 538.46

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 2.867768264265021

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

SMILES c1ccc2cc(ccc2c1)CCCC(=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)CCCc1ccc2c(c1)cccc2)C

InChI 1/C24H30N2O5/c1-15(2)12-19(23(29)26-20-14-22(28)31-24(20)30)25-21(27)9-5-6-16-10-11-17-7-3-4-8-18(17)13-16/h3-4,7-8,10-11,13,15,19-20,24,30H,5-6,9,12,14H2,1-2H3,(H,25,27)(H,26,29)/f/h25-26H

InChI_3D 1S/C24H30N2O5/c1-15(2)12-19(23(29)26-20-14-22(28)31-24(20)30)25-21(27)9-5-6-16-10-11-17-7-3-4-8-18(17)13-16/h3-4,7-8,10-11,13,15,19-20,24,30H,5-6,9,12,14H2,1-2H3,(H,25,27)(H,26,29)/t19-,20-,24-/m0/s1

AuxInfo 1/1/N:17,18,1,2,21,19,3,4,20,6,5,22,7,14,24,10,8,9,23,15,12,11,13,16,26,25,28,27,29,31,30/E:(1,2)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11;s14;s15;;;s10;s12;s19s20;;s13s22;s17s18s22;s13s15;s12s23;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;s22;s23;s24;s25;s26;s31;/rC:-4.4253,-8.5897,0;-3.4419,-8.8001,0;-4.7305,-7.6369,0;-2.7637,-8.0577,0;-4.3684,-5.9392,0;-3.6961,-5.1923,0;-2.4021,-6.3625,0;-4.0619,-6.8911,0;-3.0787,-7.1027,0;-2.713,-5.404,0;-.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;-2.0426,-4.6619,0;-.702,-3.1778,0;-1.3723,-3.9198,0;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;-4.7609,-8.9604,0;-3.2894,-9.2763,0;-5.2195,-7.5324,0;-2.2748,-8.1623,0;-4.8573,-5.8346,0;-3.8501,-4.7166,0;-1.9135,-6.4684,0;.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;-1.6716,-4.9971,0;-2.4137,-4.3267,0;-1.073,-2.8426,0;-.331,-3.5129,0;-1.0013,-4.255,0;-1.7434,-3.5847,0;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 CHEMBL100769_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100769_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100769_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100769_s0.sdf

Formula	C₂₄H₃₀N₂O₅
MW	426.51
InChIKey	FQPDLFQJGSURHC-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	3
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	2.55
logP	3.2253
PSA	104.73
MR	117.741
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.75883
PM7_Total_Energy_ev	-5203.00702
PM7_Electronic_Energy_ev	-46849.30983
PM7_Dipole_Debye	7.06094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	435.45
PM7_COSMO_Volue_cubic_ang	538.46
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	2.867768264265021
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[4-(2-naphthyl)butanoylamino]pentanamide
SMILES	c1ccc2cc(ccc2c1)CCCC(=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)CCCc1ccc2c(c1)cccc2)C
InChI	1/C24H30N2O5/c1-15(2)12-19(23(29)26-20-14-22(28)31-24(20)30)25-21(27)9-5-6-16-10-11-17-7-3-4-8-18(17)13-16/h3-4,7-8,10-11,13,15,19-20,24,30H,5-6,9,12,14H2,1-2H3,(H,25,27)(H,26,29)/f/h25-26H
InChI_3D	1S/C24H30N2O5/c1-15(2)12-19(23(29)26-20-14-22(28)31-24(20)30)25-21(27)9-5-6-16-10-11-17-7-3-4-8-18(17)13-16/h3-4,7-8,10-11,13,15,19-20,24,30H,5-6,9,12,14H2,1-2H3,(H,25,27)(H,26,29)/t19-,20-,24-/m0/s1
AuxInfo	1/1/N:17,18,1,2,21,19,3,4,20,6,5,22,7,14,24,10,8,9,23,15,12,11,13,16,26,25,28,27,29,31,30/E:(1,2)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11;s14;s15;;;s10;s12;s19s20;;s13s22;s17s18s22;s13s15;s12s23;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;s22;s23;s24;s25;s26;s31;/rC:-4.4253,-8.5897,0;-3.4419,-8.8001,0;-4.7305,-7.6369,0;-2.7637,-8.0577,0;-4.3684,-5.9392,0;-3.6961,-5.1923,0;-2.4021,-6.3625,0;-4.0619,-6.8911,0;-3.0787,-7.1027,0;-2.713,-5.404,0;-.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;-2.0426,-4.6619,0;-.702,-3.1778,0;-1.3723,-3.9198,0;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;-4.7609,-8.9604,0;-3.2894,-9.2763,0;-5.2195,-7.5324,0;-2.2748,-8.1623,0;-4.8573,-5.8346,0;-3.8501,-4.7166,0;-1.9135,-6.4684,0;.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;-1.6716,-4.9971,0;-2.4137,-4.3267,0;-1.073,-2.8426,0;-.331,-3.5129,0;-1.0013,-4.255,0;-1.7434,-3.5847,0;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	CHEMBL100769_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100769_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100769_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100769_s0.sdf