CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108397_s0 (8977)

Formula C₂₄H₄₂O₅

MW 410.59

InChIKey VLRQZZIHXTUEJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 5.2013

PSA 72.83

MR 118.626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.85366

PM7_Total_Energy_ev -4992.98189

PM7_Electronic_Energy_ev -48339.62104

PM7_Dipole_Debye 5.0714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.105

PM7_LUMO_Energy_ev -0.07

PM7_COSMO_Area_square_ang 431.1

PM7_COSMO_Volue_cubic_ang 579.11

PM7_Electron_Affinity_ev 0.07

PM7_Ionization_Energy_ev 10.105

PM7_Energy_Gap_ev 10.035

PM7_Global_Hardness_ev 5.0175

PM7_Global_Softness_ev 0.19930244145490783

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.254375

PM7_Electrophilicity_ev 2.5792382909815643

OPENEYE_Name [(1~{S})-2-hydroxy-1-[(2~{R},4~{E})-4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydrofuran-2-yl]ethyl] nonanoate

SMILES C1(=CCC(C(C)C)C(C)C)C(=O)OC(C1)C(CO)OC(=O)CCCCCCCC

Canonical_SMILES CCCCCCCCC(=O)O[C@H]([C@@H]1OC(=O)/C(=C/CC(C(C)C)C(C)C)/C1)CO

InChI 1/C24H42O5/c1-6-7-8-9-10-11-12-23(26)28-22(16-25)21-15-19(24(27)29-21)13-14-20(17(2)3)18(4)5/h13,17-18,20-22,25H,6-12,14-16H2,1-5H3

InChI_3D 1S/C24H42O5/c1-6-7-8-9-10-11-12-23(26)28-22(16-25)21-15-19(24(27)29-21)13-14-20(17(2)3)18(4)5/h13,17-18,20-22,25H,6-12,14-16H2,1-5H3/b19-13+/t21-,22+/m1/s1

AuxInfo 1/0/N:7,8,9,10,11,14,16,18,19,17,15,13,3,12,5,20,22,23,1,24,6,21,4,2,28,26,25,29,27/E:(2,3,4,5)(17,18)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;s1;s5;;;;;;s3;s4;s7;s13;s14;s15;s16;s17s18;;s6s20;s8s9;s10s11;s12s22s23;d2;d4;s2s6;s20;s4s21;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;/rC:;-.3065,.9518,0;-.5888,-.8082,0;3.6908,3.3308,0;1.0015,0,0;1.3133,.9518,0;7.6982,10.2548,0;1.5418,-3.1449,0;2.0504,-1.8253,0;-.2863,-3.956,0;-1.6059,-3.4475,0;-.1833,-1.7223,0;4.1918,4.1963,0;7.1973,9.3893,0;4.6927,5.0618,0;6.6964,8.5238,0;5.1936,5.9273,0;6.1954,7.6583,0;5.6945,6.7928,0;3.0554,1.9655,0;2.1899,2.4664,0;1.1363,-2.2309,0;-.6919,-3.0419,0;.2222,-2.6364,0;-1.2577,1.2604,0;4.1899,2.4643,0;.5008,1.5426,0;3.9209,1.4646,0;2.6908,3.3319,0;-1.086,-.7553,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;7.2655,10.5052,0;8.131,10.0043,0;7.9487,10.6875,0;1.9989,-2.9422,0;1.0848,-3.3477,0;1.7446,-3.602,0;2.2532,-2.2824,0;1.8476,-1.3683,0;2.5074,-1.6226,0;.1707,-3.7532,0;-.7434,-4.1588,0;-.0835,-4.4131,0;-1.4032,-3.9045,0;-1.8087,-2.9904,0;-2.063,-3.6502,0;.2737,-1.5196,0;-.6403,-1.9251,0;4.6245,3.9459,0;3.759,4.4468,0;7.63,9.1388,0;6.7645,9.6398,0;5.1254,4.8114,0;4.2599,5.3123,0;7.1291,8.2733,0;6.2636,8.7743,0;5.6263,5.6769,0;4.7609,6.1778,0;5.7627,7.9088,0;6.6282,7.4078,0;6.1273,6.5424,0;5.2618,7.0433,0;2.8049,1.5327,0;3.3059,2.3982,0;1.7572,2.7169,0;.9335,-1.7738,0;-.8946,-2.5849,0;.425,-3.0934,0;3.9204,.9646,0;

Duplicates CHEMBL108397_s0;CHEMBL109099_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108397_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108397_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108397_s0.sdf

Formula	C₂₄H₄₂O₅
MW	410.59
InChIKey	VLRQZZIHXTUEJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	5.2013
PSA	72.83
MR	118.626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.85366
PM7_Total_Energy_ev	-4992.98189
PM7_Electronic_Energy_ev	-48339.62104
PM7_Dipole_Debye	5.0714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.105
PM7_LUMO_Energy_ev	-0.07
PM7_COSMO_Area_square_ang	431.1
PM7_COSMO_Volue_cubic_ang	579.11
PM7_Electron_Affinity_ev	0.07
PM7_Ionization_Energy_ev	10.105
PM7_Energy_Gap_ev	10.035
PM7_Global_Hardness_ev	5.0175
PM7_Global_Softness_ev	0.19930244145490783
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.254375
PM7_Electrophilicity_ev	2.5792382909815643
OPENEYE_Name	[(1~{S})-2-hydroxy-1-[(2~{R},4~{E})-4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydrofuran-2-yl]ethyl] nonanoate
SMILES	C1(=CCC(C(C)C)C(C)C)C(=O)OC(C1)C(CO)OC(=O)CCCCCCCC
Canonical_SMILES	CCCCCCCCC(=O)O[C@H]([C@@H]1OC(=O)/C(=C/CC(C(C)C)C(C)C)/C1)CO
InChI	1/C24H42O5/c1-6-7-8-9-10-11-12-23(26)28-22(16-25)21-15-19(24(27)29-21)13-14-20(17(2)3)18(4)5/h13,17-18,20-22,25H,6-12,14-16H2,1-5H3
InChI_3D	1S/C24H42O5/c1-6-7-8-9-10-11-12-23(26)28-22(16-25)21-15-19(24(27)29-21)13-14-20(17(2)3)18(4)5/h13,17-18,20-22,25H,6-12,14-16H2,1-5H3/b19-13+/t21-,22+/m1/s1
AuxInfo	1/0/N:7,8,9,10,11,14,16,18,19,17,15,13,3,12,5,20,22,23,1,24,6,21,4,2,28,26,25,29,27/E:(2,3,4,5)(17,18)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;s1;s5;;;;;;s3;s4;s7;s13;s14;s15;s16;s17s18;;s6s20;s8s9;s10s11;s12s22s23;d2;d4;s2s6;s20;s4s21;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;/rC:;-.3065,.9518,0;-.5888,-.8082,0;3.6908,3.3308,0;1.0015,0,0;1.3133,.9518,0;7.6982,10.2548,0;1.5418,-3.1449,0;2.0504,-1.8253,0;-.2863,-3.956,0;-1.6059,-3.4475,0;-.1833,-1.7223,0;4.1918,4.1963,0;7.1973,9.3893,0;4.6927,5.0618,0;6.6964,8.5238,0;5.1936,5.9273,0;6.1954,7.6583,0;5.6945,6.7928,0;3.0554,1.9655,0;2.1899,2.4664,0;1.1363,-2.2309,0;-.6919,-3.0419,0;.2222,-2.6364,0;-1.2577,1.2604,0;4.1899,2.4643,0;.5008,1.5426,0;3.9209,1.4646,0;2.6908,3.3319,0;-1.086,-.7553,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;7.2655,10.5052,0;8.131,10.0043,0;7.9487,10.6875,0;1.9989,-2.9422,0;1.0848,-3.3477,0;1.7446,-3.602,0;2.2532,-2.2824,0;1.8476,-1.3683,0;2.5074,-1.6226,0;.1707,-3.7532,0;-.7434,-4.1588,0;-.0835,-4.4131,0;-1.4032,-3.9045,0;-1.8087,-2.9904,0;-2.063,-3.6502,0;.2737,-1.5196,0;-.6403,-1.9251,0;4.6245,3.9459,0;3.759,4.4468,0;7.63,9.1388,0;6.7645,9.6398,0;5.1254,4.8114,0;4.2599,5.3123,0;7.1291,8.2733,0;6.2636,8.7743,0;5.6263,5.6769,0;4.7609,6.1778,0;5.7627,7.9088,0;6.6282,7.4078,0;6.1273,6.5424,0;5.2618,7.0433,0;2.8049,1.5327,0;3.3059,2.3982,0;1.7572,2.7169,0;.9335,-1.7738,0;-.8946,-2.5849,0;.425,-3.0934,0;3.9204,.9646,0;
Duplicates	CHEMBL108397_s0;CHEMBL109099_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108397_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108397_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108397_s0.sdf