CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104471_s0 (4646)

Formula C₂₅H₃₅NO₄

MW 413.56

InChIKey JHSYOWGHTHLLSW-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 5.415

PSA 75.63

MR 120.807

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.36013

PM7_Total_Energy_ev -4911.4664

PM7_Electronic_Energy_ev -46501.05755

PM7_Dipole_Debye 3.5139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 441.3

PM7_COSMO_Volue_cubic_ang 557.11

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.6405510297482837

OPENEYE_Name (2~{S})-~{N}-~{tert}-butyl-4-[(1~{R})-1,5-dimethylhex-4-enyl]-3-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxamide

SMILES c1ccc(cc1)CCC2(C(=C(C(=O)O2)C(C)CCC=C(C)C)O)C(=O)NC(C)(C)C

Canonical_SMILES CC(=CCC[C@H](C1=C(O)[C@@](OC1=O)(CCc1ccccc1)C(=O)NC(C)(C)C)C)C

InChI 1/C25H35NO4/c1-17(2)11-10-12-18(3)20-21(27)25(30-22(20)28,23(29)26-24(4,5)6)16-15-19-13-8-7-9-14-19/h7-9,11,13-14,18,27H,10,12,15-16H2,1-6H3,(H,26,29)/f/h26H

InChI_3D 1S/C25H35NO4/c1-17(2)11-10-12-18(3)20-21(27)25(30-22(20)28,23(29)26-24(4,5)6)16-15-19-13-8-7-9-14-19/h7-9,11,13-14,18,27H,10,12,15-16H2,1-6H3,(H,26,29)/t18-,25+/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,19,1,2,3,21,10,23,4,5,20,22,11,24,6,7,8,9,12,25,13,26,30,27,28,29/E:(1,2)(4,5,6)(8,9)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;d10;;s8s12;s11;s11;;;;;s6;s10;s13s20;s21;s7s16s23;s17s18s19;s12s25;d9;d12;s9s13;s8;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;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;-3.0136,.9583,0;-3.9277,.5528,0;2.1899,2.4664,0;1.3133,.9518,0;-4.0335,-.4416,0;-4.7359,1.1416,0;.2194,-1.3971,0;2.6927,5.064,0;3.0572,3.6975,0;1.3263,4.6994,0;3.139,.1352,0;-2.2053,.3694,0;2.2261,.5435,0;-1.3971,-.2194,0;-.5888,-.8082,0;2.1918,4.1985,0;1.6908,3.333,0;-1.2577,1.2604,0;3.1899,2.4653,0;.5008,1.5426,0;2.0284,-1.417,0;6.3434,-1.2982,0;5.1307,-2.1801,0;6.1925,.1936,0;3.7569,-1.5667,0;4.8195,.8089,0;-2.9607,1.4555,0;-3.5363,-.4945,0;-4.5307,-.3887,0;-4.0864,-.9388,0;-4.4415,1.5457,0;-5.0303,.7375,0;-5.14,1.436,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;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;2.9348,-.3213,0;3.3431,.5916,0;-1.9109,.7736,0;-2.4998,-.0347,0;2.4303,.9999,0;2.022,.0871,0;-1.1027,.1847,0;-1.6915,-.6235,0;-.8833,-1.2124,0;1.1908,3.3335,0;1.8245,-1.8735,0;

Duplicates CHEMBL104471_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104471_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104471_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104471_s0.sdf

Formula	C₂₅H₃₅NO₄
MW	413.56
InChIKey	JHSYOWGHTHLLSW-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	5.415
PSA	75.63
MR	120.807
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.36013
PM7_Total_Energy_ev	-4911.4664
PM7_Electronic_Energy_ev	-46501.05755
PM7_Dipole_Debye	3.5139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	441.3
PM7_COSMO_Volue_cubic_ang	557.11
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.6405510297482837
OPENEYE_Name	(2~{S})-~{N}-~{tert}-butyl-4-[(1~{R})-1,5-dimethylhex-4-enyl]-3-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxamide
SMILES	c1ccc(cc1)CCC2(C(=C(C(=O)O2)C(C)CCC=C(C)C)O)C(=O)NC(C)(C)C
Canonical_SMILES	CC(=CCC[C@H](C1=C(O)[C@@](OC1=O)(CCc1ccccc1)C(=O)NC(C)(C)C)C)C
InChI	1/C25H35NO4/c1-17(2)11-10-12-18(3)20-21(27)25(30-22(20)28,23(29)26-24(4,5)6)16-15-19-13-8-7-9-14-19/h7-9,11,13-14,18,27H,10,12,15-16H2,1-6H3,(H,26,29)/f/h26H
InChI_3D	1S/C25H35NO4/c1-17(2)11-10-12-18(3)20-21(27)25(30-22(20)28,23(29)26-24(4,5)6)16-15-19-13-8-7-9-14-19/h7-9,11,13-14,18,27H,10,12,15-16H2,1-6H3,(H,26,29)/t18-,25+/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,19,1,2,3,21,10,23,4,5,20,22,11,24,6,7,8,9,12,25,13,26,30,27,28,29/E:(1,2)(4,5,6)(8,9)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;d10;;s8s12;s11;s11;;;;;s6;s10;s13s20;s21;s7s16s23;s17s18s19;s12s25;d9;d12;s9s13;s8;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;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;-3.0136,.9583,0;-3.9277,.5528,0;2.1899,2.4664,0;1.3133,.9518,0;-4.0335,-.4416,0;-4.7359,1.1416,0;.2194,-1.3971,0;2.6927,5.064,0;3.0572,3.6975,0;1.3263,4.6994,0;3.139,.1352,0;-2.2053,.3694,0;2.2261,.5435,0;-1.3971,-.2194,0;-.5888,-.8082,0;2.1918,4.1985,0;1.6908,3.333,0;-1.2577,1.2604,0;3.1899,2.4653,0;.5008,1.5426,0;2.0284,-1.417,0;6.3434,-1.2982,0;5.1307,-2.1801,0;6.1925,.1936,0;3.7569,-1.5667,0;4.8195,.8089,0;-2.9607,1.4555,0;-3.5363,-.4945,0;-4.5307,-.3887,0;-4.0864,-.9388,0;-4.4415,1.5457,0;-5.0303,.7375,0;-5.14,1.436,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;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;2.9348,-.3213,0;3.3431,.5916,0;-1.9109,.7736,0;-2.4998,-.0347,0;2.4303,.9999,0;2.022,.0871,0;-1.1027,.1847,0;-1.6915,-.6235,0;-.8833,-1.2124,0;1.1908,3.3335,0;1.8245,-1.8735,0;
Duplicates	CHEMBL104471_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104471_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104471_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104471_s0.sdf