CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107602_s0 (8120)

Formula C₂₄H₄₂O₅

MW 410.59

InChIKey ZKDHGZDBUDHUJV-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 13

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.96

logP 4.769

PSA 72.83

MR 118.626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.55308

PM7_Total_Energy_ev -4992.83123

PM7_Electronic_Energy_ev -48478.05297

PM7_Dipole_Debye 4.48832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.061

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 432.8

PM7_COSMO_Volue_cubic_ang 571.45

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 10.061

PM7_Energy_Gap_ev 9.995

PM7_Global_Hardness_ev 4.9975

PM7_Global_Softness_ev 0.2001000500250125

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -1.249375

PM7_Electrophilicity_ev 2.5651858179089544

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

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

Canonical_SMILES OC[C@@H]([C@H]1C/C(=C/CC(C(C)C)C(C)C)/C(=O)O1)OC(=O)CC(C(C)C)C(C)C

InChI 1/C24H42O5/c1-14(2)19(15(3)4)10-9-18-11-21(29-24(18)27)22(13-25)28-23(26)12-20(16(5)6)17(7)8/h9,14-17,19-22,25H,10-13H2,1-8H3

InChI_3D 1S/C24H42O5/c1-14(2)19(15(3)4)10-9-18-11-21(29-24(18)27)22(13-25)28-23(26)12-20(16(5)6)17(7)8/h9,14-17,19-22,25H,10-13H2,1-8H3/b18-9-/t21-,22+/m1/s1

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,3,15,5,16,17,19,20,21,22,1,23,24,6,18,4,2,28,26,25,29,27/E:(1,2,3,4)(5,6,7,8)(14,15)(16,17)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;s1;s5;;;;;;;;;s3;s4;;s6s17;s7s8;s9s10;s11s12;s13s14;s15s19s20;s16s21s22;d2;d4;s2s6;s17;s4s18;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s28;/rC:;-.3065,.9518,0;-.5888,-.8082,0;.9498,3.3182,0;1.0015,0,0;1.3133,.9518,0;1.5418,-3.1449,0;2.0504,-1.8253,0;-.2863,-3.956,0;-1.6059,-3.4475,0;-2.1476,3.9555,0;-1.783,2.5891,0;-1.1458,5.6865,0;.2207,6.051,0;-.1833,-1.7223,0;.0843,3.8191,0;2.3151,2.6828,0;1.8142,1.8173,0;1.1363,-2.2309,0;-.6919,-3.0419,0;-1.2821,3.4546,0;-.2803,5.1855,0;.2222,-2.6364,0;-.7812,4.3201,0;-1.2577,1.2604,0;1.8164,3.8173,0;.5008,1.5426,0;2.8161,3.5483,0;.9487,2.3182,0;-1.086,-.7553,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;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;-2.3981,3.5227,0;-1.8971,4.3882,0;-2.5804,4.2059,0;-2.2158,2.8395,0;-1.3503,2.3386,0;-2.0335,2.1563,0;-.8953,6.1192,0;-1.3962,5.2537,0;-1.5785,5.9369,0;-.2121,6.3015,0;.6534,5.8006,0;.4711,6.4838,0;.2737,-1.5196,0;-.6403,-1.9251,0;-.1662,3.3864,0;.3348,4.2519,0;2.7479,2.4323,0;1.8824,2.9332,0;2.247,1.5668,0;.9335,-1.7738,0;-.8946,-2.5849,0;-.8494,3.2041,0;.1525,4.9351,0;.425,-3.0934,0;-1.2139,4.5705,0;3.3161,3.5477,0;

Duplicates CHEMBL107602_s0;CHEMBL320520_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107602_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107602_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107602_s0.sdf

Formula	C₂₄H₄₂O₅
MW	410.59
InChIKey	ZKDHGZDBUDHUJV-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	13
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.96
logP	4.769
PSA	72.83
MR	118.626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.55308
PM7_Total_Energy_ev	-4992.83123
PM7_Electronic_Energy_ev	-48478.05297
PM7_Dipole_Debye	4.48832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.061
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	432.8
PM7_COSMO_Volue_cubic_ang	571.45
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	10.061
PM7_Energy_Gap_ev	9.995
PM7_Global_Hardness_ev	4.9975
PM7_Global_Softness_ev	0.2001000500250125
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-1.249375
PM7_Electrophilicity_ev	2.5651858179089544
OPENEYE_Name	[(1~{S})-2-hydroxy-1-[(2~{R},4~{Z})-4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydrofuran-2-yl]ethyl] 3-isopropyl-4-methyl-pentanoate
SMILES	C1(=CCC(C(C)C)C(C)C)C(=O)OC(C1)C(CO)OC(=O)CC(C(C)C)C(C)C
Canonical_SMILES	OC[C@@H]([C@H]1C/C(=C/CC(C(C)C)C(C)C)/C(=O)O1)OC(=O)CC(C(C)C)C(C)C
InChI	1/C24H42O5/c1-14(2)19(15(3)4)10-9-18-11-21(29-24(18)27)22(13-25)28-23(26)12-20(16(5)6)17(7)8/h9,14-17,19-22,25H,10-13H2,1-8H3
InChI_3D	1S/C24H42O5/c1-14(2)19(15(3)4)10-9-18-11-21(29-24(18)27)22(13-25)28-23(26)12-20(16(5)6)17(7)8/h9,14-17,19-22,25H,10-13H2,1-8H3/b18-9-/t21-,22+/m1/s1
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,3,15,5,16,17,19,20,21,22,1,23,24,6,18,4,2,28,26,25,29,27/E:(1,2,3,4)(5,6,7,8)(14,15)(16,17)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;s1;s5;;;;;;;;;s3;s4;;s6s17;s7s8;s9s10;s11s12;s13s14;s15s19s20;s16s21s22;d2;d4;s2s6;s17;s4s18;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s28;/rC:;-.3065,.9518,0;-.5888,-.8082,0;.9498,3.3182,0;1.0015,0,0;1.3133,.9518,0;1.5418,-3.1449,0;2.0504,-1.8253,0;-.2863,-3.956,0;-1.6059,-3.4475,0;-2.1476,3.9555,0;-1.783,2.5891,0;-1.1458,5.6865,0;.2207,6.051,0;-.1833,-1.7223,0;.0843,3.8191,0;2.3151,2.6828,0;1.8142,1.8173,0;1.1363,-2.2309,0;-.6919,-3.0419,0;-1.2821,3.4546,0;-.2803,5.1855,0;.2222,-2.6364,0;-.7812,4.3201,0;-1.2577,1.2604,0;1.8164,3.8173,0;.5008,1.5426,0;2.8161,3.5483,0;.9487,2.3182,0;-1.086,-.7553,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;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;-2.3981,3.5227,0;-1.8971,4.3882,0;-2.5804,4.2059,0;-2.2158,2.8395,0;-1.3503,2.3386,0;-2.0335,2.1563,0;-.8953,6.1192,0;-1.3962,5.2537,0;-1.5785,5.9369,0;-.2121,6.3015,0;.6534,5.8006,0;.4711,6.4838,0;.2737,-1.5196,0;-.6403,-1.9251,0;-.1662,3.3864,0;.3348,4.2519,0;2.7479,2.4323,0;1.8824,2.9332,0;2.247,1.5668,0;.9335,-1.7738,0;-.8946,-2.5849,0;-.8494,3.2041,0;.1525,4.9351,0;.425,-3.0934,0;-1.2139,4.5705,0;3.3161,3.5477,0;
Duplicates	CHEMBL107602_s0;CHEMBL320520_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107602_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107602_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107602_s0.sdf