CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108303_s0 (8864)

Formula C₂₄H₄₂O₅

MW 410.59

InChIKey WAXUSWRZNQYUAJ-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 19

Unbranched_Chain 9

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 6.4

logP 5.6336

PSA 72.83

MR 118.626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.858

PM7_Total_Energy_ev -4993.23967

PM7_Electronic_Energy_ev -45777.45715

PM7_Dipole_Debye 5.12388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.34

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 461.99

PM7_COSMO_Volue_cubic_ang 581.8

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 10.34

PM7_Energy_Gap_ev 10.127

PM7_Global_Hardness_ev 5.0635

PM7_Global_Softness_ev 0.19749185346104473

PM7_Chemical_Potential_ev -5.2765

PM7_Electronigativity_ev 5.2765

PM7_Back_Donation_Energy_ev -1.265875

PM7_Electrophilicity_ev 2.749230003949837

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

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

Canonical_SMILES CCCCCCCC/C=C/1C[C@@H](OC1=O)[C@@H](OC(=O)CCCCCCCC)CO

InChI 1/C24H42O5/c1-3-5-7-9-11-12-14-16-20-18-21(29-24(20)27)22(19-25)28-23(26)17-15-13-10-8-6-4-2/h16,21-22,25H,3-15,17-19H2,1-2H3

InChI_3D 1S/C24H42O5/c1-3-5-7-9-11-12-14-16-20-18-21(29-24(20)27)22(19-25)28-23(26)17-15-13-10-8-6-4-2/h16,21-22,25H,3-15,17-19H2,1-2H3/b20-16+/t21-,22+/m1/s1

AuxInfo 1/0/N:7,8,11,12,15,16,19,20,21,22,17,13,18,9,14,3,10,5,23,1,6,24,4,2,28,26,25,29,27/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;s1;s5;;;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;;s6s23;d2;d4;s2s6;s23;s4s24;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;/rC:;-.3065,.9518,0;-.5888,-.8082,0;3.6908,3.3308,0;1.0015,0,0;1.3133,.9518,0;-8.5439,.0384,0;7.6982,10.2548,0;-1.5832,-.7024,0;4.1918,4.1963,0;-7.5495,-.0674,0;7.1973,9.3893,0;-2.5776,-.5966,0;4.6927,5.0618,0;-6.5551,-.1732,0;6.6964,8.5238,0;-3.572,-.4907,0;5.1936,5.9273,0;-5.5608,-.2791,0;6.1954,7.6583,0;-4.5664,-.3849,0;5.6945,6.7928,0;3.0554,1.9655,0;2.1899,2.4664,0;-1.2577,1.2604,0;4.1899,2.4643,0;.5008,1.5426,0;3.9209,1.4646,0;2.6908,3.3319,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;-8.491,.5356,0;-8.5968,-.4588,0;-9.0411,.0913,0;7.2655,10.5052,0;8.131,10.0043,0;7.9487,10.6875,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;4.6245,3.9459,0;3.759,4.4468,0;-7.6024,-.5646,0;-7.4966,.4298,0;7.63,9.1388,0;6.7645,9.6398,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;5.1254,4.8114,0;4.2599,5.3123,0;-6.6081,-.6704,0;-6.5022,.3239,0;7.1291,8.2733,0;6.2636,8.7743,0;-3.5191,.0064,0;-3.6249,-.9879,0;5.6263,5.6769,0;4.7609,6.1778,0;-5.6137,-.7763,0;-5.5078,.2181,0;5.7627,7.9088,0;6.6282,7.4078,0;-4.5135,.1123,0;-4.6193,-.8821,0;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;3.9204,.9646,0;

Duplicates CHEMBL108303_s0;CHEMBL109630_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108303_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108303_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108303_s0.sdf

Formula	C₂₄H₄₂O₅
MW	410.59
InChIKey	WAXUSWRZNQYUAJ-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	19
Unbranched_Chain	9
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	6.4
logP	5.6336
PSA	72.83
MR	118.626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.858
PM7_Total_Energy_ev	-4993.23967
PM7_Electronic_Energy_ev	-45777.45715
PM7_Dipole_Debye	5.12388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.34
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	461.99
PM7_COSMO_Volue_cubic_ang	581.8
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	10.34
PM7_Energy_Gap_ev	10.127
PM7_Global_Hardness_ev	5.0635
PM7_Global_Softness_ev	0.19749185346104473
PM7_Chemical_Potential_ev	-5.2765
PM7_Electronigativity_ev	5.2765
PM7_Back_Donation_Energy_ev	-1.265875
PM7_Electrophilicity_ev	2.749230003949837
OPENEYE_Name	[(1~{S})-2-hydroxy-1-[(2~{R},4~{E})-4-nonylidene-5-oxo-tetrahydrofuran-2-yl]ethyl] nonanoate
SMILES	C1(=CCCCCCCCC)C(=O)OC(C1)C(CO)OC(=O)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=C/1C[C@@H](OC1=O)[C@@H](OC(=O)CCCCCCCC)CO
InChI	1/C24H42O5/c1-3-5-7-9-11-12-14-16-20-18-21(29-24(20)27)22(19-25)28-23(26)17-15-13-10-8-6-4-2/h16,21-22,25H,3-15,17-19H2,1-2H3
InChI_3D	1S/C24H42O5/c1-3-5-7-9-11-12-14-16-20-18-21(29-24(20)27)22(19-25)28-23(26)17-15-13-10-8-6-4-2/h16,21-22,25H,3-15,17-19H2,1-2H3/b20-16+/t21-,22+/m1/s1
AuxInfo	1/0/N:7,8,11,12,15,16,19,20,21,22,17,13,18,9,14,3,10,5,23,1,6,24,4,2,28,26,25,29,27/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;s1;s5;;;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;;s6s23;d2;d4;s2s6;s23;s4s24;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;/rC:;-.3065,.9518,0;-.5888,-.8082,0;3.6908,3.3308,0;1.0015,0,0;1.3133,.9518,0;-8.5439,.0384,0;7.6982,10.2548,0;-1.5832,-.7024,0;4.1918,4.1963,0;-7.5495,-.0674,0;7.1973,9.3893,0;-2.5776,-.5966,0;4.6927,5.0618,0;-6.5551,-.1732,0;6.6964,8.5238,0;-3.572,-.4907,0;5.1936,5.9273,0;-5.5608,-.2791,0;6.1954,7.6583,0;-4.5664,-.3849,0;5.6945,6.7928,0;3.0554,1.9655,0;2.1899,2.4664,0;-1.2577,1.2604,0;4.1899,2.4643,0;.5008,1.5426,0;3.9209,1.4646,0;2.6908,3.3319,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;-8.491,.5356,0;-8.5968,-.4588,0;-9.0411,.0913,0;7.2655,10.5052,0;8.131,10.0043,0;7.9487,10.6875,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;4.6245,3.9459,0;3.759,4.4468,0;-7.6024,-.5646,0;-7.4966,.4298,0;7.63,9.1388,0;6.7645,9.6398,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;5.1254,4.8114,0;4.2599,5.3123,0;-6.6081,-.6704,0;-6.5022,.3239,0;7.1291,8.2733,0;6.2636,8.7743,0;-3.5191,.0064,0;-3.6249,-.9879,0;5.6263,5.6769,0;4.7609,6.1778,0;-5.6137,-.7763,0;-5.5078,.2181,0;5.7627,7.9088,0;6.6282,7.4078,0;-4.5135,.1123,0;-4.6193,-.8821,0;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;3.9204,.9646,0;
Duplicates	CHEMBL108303_s0;CHEMBL109630_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108303_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108303_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108303_s0.sdf