CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103820_s0 (3931)

Formula C₂₃H₂₈N₂O₆

MW 428.48

InChIKey PKCZPKXBVIXOLU-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

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 1.86

logP 2.5898

PSA 113.96

MR 114.619

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.90883

PM7_Total_Energy_ev -5347.75541

PM7_Electronic_Energy_ev -49750.28534

PM7_Dipole_Debye 6.22251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 393.28

PM7_COSMO_Volue_cubic_ang 517.04

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 2.931856936416185

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

SMILES c1ccc2c(c1)ccc(c2OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)COc1c(C)ccc2c1cccc2)C

InChI 1/C23H28N2O6/c1-13(2)10-17(22(28)25-18-11-20(27)31-23(18)29)24-19(26)12-30-21-14(3)8-9-15-6-4-5-7-16(15)21/h4-9,13,17-18,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/f/h24-25H

InChI_3D 1S/C23H28N2O6/c1-13(2)10-17(22(28)25-18-11-20(27)31-23(18)29)24-19(26)12-30-21-14(3)8-9-15-6-4-5-7-16(15)21/h4-9,13,17-18,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/t17-,18-,23-/m0/s1

AuxInfo 1/1/N:18,19,17,1,2,3,4,6,5,21,14,20,23,9,7,8,22,15,12,11,10,13,16,25,24,27,26,28,30,31,29/E:(1,2)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;;;s11;s14;s15;s9;;;s12;;s13s21;s18s19s21;s13s15;s12s22;d11;d12;d13;s11s16;s16;s10s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s30;/rC:9.4264,-5.2417,0;8.4686,-5.5484,0;9.6358,-4.2634,0;7.7203,-4.8767,0;9.1075,-2.6098,0;8.3647,-1.9331,0;8.8967,-3.5874,0;7.9393,-3.8953,0;7.4073,-2.241,0;7.1928,-3.2256,0;-.3065,.9518,0;4.0435,-2.4231,0;3.0202,-1.3182,0;;1.0015,0,0;1.3133,.9518,0;6.6668,-1.5689,0;.2671,-2.874,0;.3389,-4.2864,0;4.7855,-3.0934,0;1.6795,-2.8023,0;2.3498,-2.0602,0;1.0092,-3.5444,0;2.7127,-.3666,0;3.0919,-2.7305,0;-1.2577,1.2604,0;4.2529,-1.4452,0;3.998,-1.5276,0;.5008,1.5426,0;1.8142,1.8173,0;5.5276,-3.7637,0;9.797,-5.5773,0;8.364,-6.0373,0;10.1121,-4.111,0;7.2441,-5.0292,0;9.5837,-2.4574,0;8.4708,-1.4445,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;7.0029,-1.1987,0;6.3308,-1.9391,0;6.2966,-1.2329,0;.6023,-2.503,0;-.0681,-3.2451,0;-.1039,-2.5389,0;.7099,-4.6216,0;-.0322,-3.9513,0;.0037,-4.6575,0;5.1207,-2.7224,0;4.4504,-3.4644,0;1.3085,-2.4671,0;2.0505,-3.1374,0;1.9788,-1.7251,0;1.3802,-3.8795,0;3.0478,.0044,0;2.9872,-3.2195,0;1.5647,2.2506,0;

Duplicates CHEMBL103820_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103820_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103820_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103820_s0.sdf

Formula	C₂₃H₂₈N₂O₆
MW	428.48
InChIKey	PKCZPKXBVIXOLU-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
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	1.86
logP	2.5898
PSA	113.96
MR	114.619
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.90883
PM7_Total_Energy_ev	-5347.75541
PM7_Electronic_Energy_ev	-49750.28534
PM7_Dipole_Debye	6.22251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	393.28
PM7_COSMO_Volue_cubic_ang	517.04
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	2.931856936416185
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[[2-[(2-methyl-1-naphthyl)oxy]acetyl]amino]pentanamide
SMILES	c1ccc2c(c1)ccc(c2OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)COc1c(C)ccc2c1cccc2)C
InChI	1/C23H28N2O6/c1-13(2)10-17(22(28)25-18-11-20(27)31-23(18)29)24-19(26)12-30-21-14(3)8-9-15-6-4-5-7-16(15)21/h4-9,13,17-18,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/f/h24-25H
InChI_3D	1S/C23H28N2O6/c1-13(2)10-17(22(28)25-18-11-20(27)31-23(18)29)24-19(26)12-30-21-14(3)8-9-15-6-4-5-7-16(15)21/h4-9,13,17-18,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/t17-,18-,23-/m0/s1
AuxInfo	1/1/N:18,19,17,1,2,3,4,6,5,21,14,20,23,9,7,8,22,15,12,11,10,13,16,25,24,27,26,28,30,31,29/E:(1,2)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;;;s11;s14;s15;s9;;;s12;;s13s21;s18s19s21;s13s15;s12s22;d11;d12;d13;s11s16;s16;s10s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s30;/rC:9.4264,-5.2417,0;8.4686,-5.5484,0;9.6358,-4.2634,0;7.7203,-4.8767,0;9.1075,-2.6098,0;8.3647,-1.9331,0;8.8967,-3.5874,0;7.9393,-3.8953,0;7.4073,-2.241,0;7.1928,-3.2256,0;-.3065,.9518,0;4.0435,-2.4231,0;3.0202,-1.3182,0;;1.0015,0,0;1.3133,.9518,0;6.6668,-1.5689,0;.2671,-2.874,0;.3389,-4.2864,0;4.7855,-3.0934,0;1.6795,-2.8023,0;2.3498,-2.0602,0;1.0092,-3.5444,0;2.7127,-.3666,0;3.0919,-2.7305,0;-1.2577,1.2604,0;4.2529,-1.4452,0;3.998,-1.5276,0;.5008,1.5426,0;1.8142,1.8173,0;5.5276,-3.7637,0;9.797,-5.5773,0;8.364,-6.0373,0;10.1121,-4.111,0;7.2441,-5.0292,0;9.5837,-2.4574,0;8.4708,-1.4445,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;7.0029,-1.1987,0;6.3308,-1.9391,0;6.2966,-1.2329,0;.6023,-2.503,0;-.0681,-3.2451,0;-.1039,-2.5389,0;.7099,-4.6216,0;-.0322,-3.9513,0;.0037,-4.6575,0;5.1207,-2.7224,0;4.4504,-3.4644,0;1.3085,-2.4671,0;2.0505,-3.1374,0;1.9788,-1.7251,0;1.3802,-3.8795,0;3.0478,.0044,0;2.9872,-3.2195,0;1.5647,2.2506,0;
Duplicates	CHEMBL103820_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103820_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103820_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103820_s0.sdf