CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108114_s0 (8680)

Formula C₂₃H₃₂N₂O₆

MW 432.52

InChIKey DSWAYLHGYRWPGK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 3.8569

PSA 105.17

MR 116.275

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.31554

PM7_Total_Energy_ev -5402.17673

PM7_Electronic_Energy_ev -49069.78951

PM7_Dipole_Debye 2.10011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 455.22

PM7_COSMO_Volue_cubic_ang 537.16

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 2.4695061879708238

OPENEYE_Name ~{tert}-butyl ~{N}-[(5~{S})-5-(~{tert}-butylcarbamoyl)-4-hydroxy-2-oxo-5-(2-phenylethyl)-3-furyl]-~{N}-methyl-carbamate

SMILES c1ccc(cc1)CCC2(C(=C(C(=O)O2)N(C(=O)OC(C)(C)C)C)O)C(=O)NC(C)(C)C

Canonical_SMILES O=C(N(C1=C(O)[C@@](OC1=O)(CCc1ccccc1)C(=O)NC(C)(C)C)C)OC(C)(C)C

InChI 1/C23H32N2O6/c1-21(2,3)24-19(28)23(14-13-15-11-9-8-10-12-15)17(26)16(18(27)30-23)25(7)20(29)31-22(4,5)6/h8-12,26H,13-14H2,1-7H3,(H,24,28)/f/h24H

InChI_3D 1S/C23H32N2O6/c1-21(2,3)24-19(28)23(14-13-15-11-9-8-10-12-15)17(26)16(18(27)30-23)25(7)20(29)31-22(4,5)6/h8-12,26H,13-14H2,1-7H3,(H,24,28)/t23-/m0/s1

AuxInfo 1/1/N:13,14,15,16,17,18,19,1,2,3,4,5,20,21,6,7,8,9,10,11,22,23,12,24,25,30,26,27,28,29,31/E:(1,2,3)(4,5,6)(9,10)(11,12)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s8s10;;;;;;;;s6;s12s20;s13s14s15;s16s17s18;s10s22;s7s11s19;d9;d10;d11;s9s12;s8;s11s23;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s30;/rC:5.887,-1.0941,0;5.0786,-1.6828,0;5.7871,-.099,0;4.161,-1.2724,0;4.8695,.3114,0;4.0518,-.2732,0;;1.0015,0,0;-.3065,.9518,0;2.1899,2.4664,0;-.1833,-1.7223,0;1.3133,.9518,0;2.6927,5.064,0;3.0572,3.6975,0;1.3263,4.6994,0;.0389,-4.3587,0;-1.2807,-3.8502,0;.5475,-3.0391,0;-1.5832,-.7024,0;3.139,.1352,0;2.2261,.5435,0;2.1918,4.1985,0;-.3666,-3.4446,0;1.6908,3.333,0;-.5888,-.8082,0;-1.2577,1.2604,0;3.1899,2.4653,0;.8111,-1.8282,0;.5008,1.5426,0;2.0284,-1.417,0;-.7722,-2.5306,0;6.3434,-1.2982,0;5.1307,-2.1801,0;6.1925,.1936,0;3.7569,-1.5667,0;4.8195,.8089,0;2.2599,5.3144,0;3.1254,4.8135,0;2.9431,5.4967,0;3.3077,4.1303,0;2.8068,3.2648,0;3.49,3.4471,0;1.5767,5.1321,0;1.0758,4.2666,0;.8935,4.9498,0;.496,-4.156,0;-.4181,-4.5615,0;.2417,-4.8158,0;-1.0779,-4.3072,0;-1.4835,-3.3931,0;-1.7377,-4.053,0;.3447,-2.5821,0;.7502,-3.4961,0;1.0045,-2.8363,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;-2.0804,-.6495,0;2.9348,-.3213,0;3.3431,.5916,0;2.4303,.9999,0;2.022,.0871,0;1.1908,3.3335,0;1.8245,-1.8735,0;

Duplicates CHEMBL108114_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108114_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108114_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108114_s0.sdf

Formula	C₂₃H₃₂N₂O₆
MW	432.52
InChIKey	DSWAYLHGYRWPGK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	3.8569
PSA	105.17
MR	116.275
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.31554
PM7_Total_Energy_ev	-5402.17673
PM7_Electronic_Energy_ev	-49069.78951
PM7_Dipole_Debye	2.10011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	455.22
PM7_COSMO_Volue_cubic_ang	537.16
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	2.4695061879708238
OPENEYE_Name	~{tert}-butyl ~{N}-[(5~{S})-5-(~{tert}-butylcarbamoyl)-4-hydroxy-2-oxo-5-(2-phenylethyl)-3-furyl]-~{N}-methyl-carbamate
SMILES	c1ccc(cc1)CCC2(C(=C(C(=O)O2)N(C(=O)OC(C)(C)C)C)O)C(=O)NC(C)(C)C
Canonical_SMILES	O=C(N(C1=C(O)[C@@](OC1=O)(CCc1ccccc1)C(=O)NC(C)(C)C)C)OC(C)(C)C
InChI	1/C23H32N2O6/c1-21(2,3)24-19(28)23(14-13-15-11-9-8-10-12-15)17(26)16(18(27)30-23)25(7)20(29)31-22(4,5)6/h8-12,26H,13-14H2,1-7H3,(H,24,28)/f/h24H
InChI_3D	1S/C23H32N2O6/c1-21(2,3)24-19(28)23(14-13-15-11-9-8-10-12-15)17(26)16(18(27)30-23)25(7)20(29)31-22(4,5)6/h8-12,26H,13-14H2,1-7H3,(H,24,28)/t23-/m0/s1
AuxInfo	1/1/N:13,14,15,16,17,18,19,1,2,3,4,5,20,21,6,7,8,9,10,11,22,23,12,24,25,30,26,27,28,29,31/E:(1,2,3)(4,5,6)(9,10)(11,12)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s8s10;;;;;;;;s6;s12s20;s13s14s15;s16s17s18;s10s22;s7s11s19;d9;d10;d11;s9s12;s8;s11s23;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s30;/rC:5.887,-1.0941,0;5.0786,-1.6828,0;5.7871,-.099,0;4.161,-1.2724,0;4.8695,.3114,0;4.0518,-.2732,0;;1.0015,0,0;-.3065,.9518,0;2.1899,2.4664,0;-.1833,-1.7223,0;1.3133,.9518,0;2.6927,5.064,0;3.0572,3.6975,0;1.3263,4.6994,0;.0389,-4.3587,0;-1.2807,-3.8502,0;.5475,-3.0391,0;-1.5832,-.7024,0;3.139,.1352,0;2.2261,.5435,0;2.1918,4.1985,0;-.3666,-3.4446,0;1.6908,3.333,0;-.5888,-.8082,0;-1.2577,1.2604,0;3.1899,2.4653,0;.8111,-1.8282,0;.5008,1.5426,0;2.0284,-1.417,0;-.7722,-2.5306,0;6.3434,-1.2982,0;5.1307,-2.1801,0;6.1925,.1936,0;3.7569,-1.5667,0;4.8195,.8089,0;2.2599,5.3144,0;3.1254,4.8135,0;2.9431,5.4967,0;3.3077,4.1303,0;2.8068,3.2648,0;3.49,3.4471,0;1.5767,5.1321,0;1.0758,4.2666,0;.8935,4.9498,0;.496,-4.156,0;-.4181,-4.5615,0;.2417,-4.8158,0;-1.0779,-4.3072,0;-1.4835,-3.3931,0;-1.7377,-4.053,0;.3447,-2.5821,0;.7502,-3.4961,0;1.0045,-2.8363,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;-2.0804,-.6495,0;2.9348,-.3213,0;3.3431,.5916,0;2.4303,.9999,0;2.022,.0871,0;1.1908,3.3335,0;1.8245,-1.8735,0;
Duplicates	CHEMBL108114_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108114_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108114_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108114_s0.sdf