CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110385 (11226)

Formula C₂₆H₃₄N₂O₅

MW 454.57

InChIKey HWGROABSIPVQIQ-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.8198

PSA 107.89

MR 126.27

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.21756

PM7_Total_Energy_ev -5503.01296

PM7_Electronic_Energy_ev -54206.60183

PM7_Dipole_Debye 5.89339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev 0.111

PM7_COSMO_Area_square_ang 442.83

PM7_COSMO_Volue_cubic_ang 581.9

PM7_Electron_Affinity_ev -0.111

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 9.393

PM7_Global_Hardness_ev 4.6965

PM7_Global_Softness_ev 0.21292451825827743

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -1.174125

PM7_Electrophilicity_ev 2.23856172149473

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S})-1-benzyl-2-hydroxy-5-[[(1~{S},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]carbamate

SMILES c1ccc(cc1)CC(C(CCC(=O)NC2c3ccccc3CC2O)O)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(N[C@@H]1[C@H](O)Cc2c1cccc2)CC[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O

InChI 1/C26H34N2O5/c1-26(2,3)33-25(32)27-20(15-17-9-5-4-6-10-17)21(29)13-14-23(31)28-24-19-12-8-7-11-18(19)16-22(24)30/h4-12,20-22,24,29-30H,13-16H2,1-3H3,(H,27,32)(H,28,31)/f/h27-28H

InChI_3D 1S/C26H34N2O5/c1-26(2,3)33-25(32)27-20(15-17-9-5-4-6-10-17)21(29)13-14-23(31)28-24-19-12-8-7-11-18(19)16-22(24)30/h4-12,20-22,24,29-30H,13-16H2,1-3H3,(H,27,32)(H,28,31)/t20-,21-,22+,24-/m0/s1

AuxInfo 1/1/N:18,19,20,1,4,5,2,3,8,9,6,7,23,22,21,15,12,10,11,24,25,17,13,16,14,26,28,27,32,31,29,30,33/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;s15s16;;;;s12;s13;s22;s21;s23s24;s18s19s20;s13s16;s14s24;d13;d14;s17;s25;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;s31;s32;/rC:9.3127,-.3545,0;;0,-1.0058,0;9.8152,-1.2191,0;8.3126,-.3516,0;.868,.5079,0;.868,-1.5037,0;9.3125,-2.0896,0;7.81,-1.2221,0;1.736,0,0;1.736,-1.0071,0;8.3074,-2.0955,0;4.2093,-3.1935,0;8.1733,-5.3276,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;9.0392,-7.8276,0;8.0393,-6.8276,0;10.0393,-6.8276,0;7.8074,-2.9615,0;5.0753,-3.6935,0;5.9413,-4.1935,0;7.3073,-3.8275,0;6.8073,-4.6935,0;9.0393,-6.8276,0;4.2093,-2.1935,0;8.1733,-4.3276,0;3.3432,-3.6934,0;7.3073,-5.8275,0;4.5862,.6675,0;6.3073,-5.5596,0;9.0393,-5.8276,0;9.5627,.0785,0;-.4337,.2487,0;-.4327,-1.2564,0;10.3152,-1.2184,0;8.0633,.0818,0;.868,1.0079,0;.8677,-2.0037,0;9.5638,-2.5219,0;7.31,-1.2206,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;9.5392,-7.8276,0;8.5392,-7.8276,0;9.0392,-8.3276,0;8.0393,-7.3276,0;8.0393,-6.3276,0;7.5393,-6.8275,0;10.0393,-6.3276,0;10.0393,-7.3276,0;10.5393,-6.8277,0;8.2404,-3.2115,0;7.3744,-2.7115,0;5.3253,-3.2605,0;4.8253,-4.1265,0;6.1913,-3.7605,0;5.6913,-4.6265,0;6.8743,-3.5775,0;7.2403,-4.9436,0;4.6423,-1.9435,0;8.6064,-4.0776,0;5.0617,.513,0;5.8073,-5.5595,0;

Duplicates CHEMBL110385;CHEMBL319192

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110385.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110385.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110385.sdf

Formula	C₂₆H₃₄N₂O₅
MW	454.57
InChIKey	HWGROABSIPVQIQ-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.8198
PSA	107.89
MR	126.27
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.21756
PM7_Total_Energy_ev	-5503.01296
PM7_Electronic_Energy_ev	-54206.60183
PM7_Dipole_Debye	5.89339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	0.111
PM7_COSMO_Area_square_ang	442.83
PM7_COSMO_Volue_cubic_ang	581.9
PM7_Electron_Affinity_ev	-0.111
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	9.393
PM7_Global_Hardness_ev	4.6965
PM7_Global_Softness_ev	0.21292451825827743
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-1.174125
PM7_Electrophilicity_ev	2.23856172149473
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S})-1-benzyl-2-hydroxy-5-[[(1~{S},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]carbamate
SMILES	c1ccc(cc1)CC(C(CCC(=O)NC2c3ccccc3CC2O)O)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(N[C@@H]1[C@H](O)Cc2c1cccc2)CC[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O
InChI	1/C26H34N2O5/c1-26(2,3)33-25(32)27-20(15-17-9-5-4-6-10-17)21(29)13-14-23(31)28-24-19-12-8-7-11-18(19)16-22(24)30/h4-12,20-22,24,29-30H,13-16H2,1-3H3,(H,27,32)(H,28,31)/f/h27-28H
InChI_3D	1S/C26H34N2O5/c1-26(2,3)33-25(32)27-20(15-17-9-5-4-6-10-17)21(29)13-14-23(31)28-24-19-12-8-7-11-18(19)16-22(24)30/h4-12,20-22,24,29-30H,13-16H2,1-3H3,(H,27,32)(H,28,31)/t20-,21-,22+,24-/m0/s1
AuxInfo	1/1/N:18,19,20,1,4,5,2,3,8,9,6,7,23,22,21,15,12,10,11,24,25,17,13,16,14,26,28,27,32,31,29,30,33/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;s15s16;;;;s12;s13;s22;s21;s23s24;s18s19s20;s13s16;s14s24;d13;d14;s17;s25;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;s31;s32;/rC:9.3127,-.3545,0;;0,-1.0058,0;9.8152,-1.2191,0;8.3126,-.3516,0;.868,.5079,0;.868,-1.5037,0;9.3125,-2.0896,0;7.81,-1.2221,0;1.736,0,0;1.736,-1.0071,0;8.3074,-2.0955,0;4.2093,-3.1935,0;8.1733,-5.3276,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;9.0392,-7.8276,0;8.0393,-6.8276,0;10.0393,-6.8276,0;7.8074,-2.9615,0;5.0753,-3.6935,0;5.9413,-4.1935,0;7.3073,-3.8275,0;6.8073,-4.6935,0;9.0393,-6.8276,0;4.2093,-2.1935,0;8.1733,-4.3276,0;3.3432,-3.6934,0;7.3073,-5.8275,0;4.5862,.6675,0;6.3073,-5.5596,0;9.0393,-5.8276,0;9.5627,.0785,0;-.4337,.2487,0;-.4327,-1.2564,0;10.3152,-1.2184,0;8.0633,.0818,0;.868,1.0079,0;.8677,-2.0037,0;9.5638,-2.5219,0;7.31,-1.2206,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;9.5392,-7.8276,0;8.5392,-7.8276,0;9.0392,-8.3276,0;8.0393,-7.3276,0;8.0393,-6.3276,0;7.5393,-6.8275,0;10.0393,-6.3276,0;10.0393,-7.3276,0;10.5393,-6.8277,0;8.2404,-3.2115,0;7.3744,-2.7115,0;5.3253,-3.2605,0;4.8253,-4.1265,0;6.1913,-3.7605,0;5.6913,-4.6265,0;6.8743,-3.5775,0;7.2403,-4.9436,0;4.6423,-1.9435,0;8.6064,-4.0776,0;5.0617,.513,0;5.8073,-5.5595,0;
Duplicates	CHEMBL110385;CHEMBL319192
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110385.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110385.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110385.sdf