CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109354_s0 (10039)

Formula C₂₉H₃₆O₅

MW 464.6

InChIKey VCRMOJKRLFDSOZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 1

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 6.85

logP 6.2555

PSA 72.83

MR 135.159

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.53737

PM7_Total_Energy_ev -5524.83838

PM7_Electronic_Energy_ev -53960.53997

PM7_Dipole_Debye 2.72148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 462.55

PM7_COSMO_Volue_cubic_ang 613.43

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 3.004256918021446

OPENEYE_Name [(2~{S},4~{Z})-4-decylidene-2-(hydroxymethyl)-5-oxo-tetrahydrofuran-2-yl]methyl 4-phenylbenzoate

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)OCC3(CC(=CCCCCCCCCC)C(=O)O3)CO

Canonical_SMILES CCCCCCCCC/C=C1/C[C@](OC1=O)(CO)COC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C29H36O5/c1-2-3-4-5-6-7-8-10-15-26-20-29(21-30,34-28(26)32)22-33-27(31)25-18-16-24(17-19-25)23-13-11-9-12-14-23/h9,11-19,30H,2-8,10,20-22H2,1H3

InChI_3D 1S/C29H36O5/c1-2-3-4-5-6-7-8-10-15-26-20-29(21-30,34-28(26)32)22-33-27(31)25-18-16-24(17-19-25)23-13-11-9-12-14-23/h9,11-19,30H,2-8,10,20-22H2,1H3/b26-15-/t29-/m0/s1

AuxInfo 1/0/N:19,23,25,27,29,28,26,24,1,20,2,3,4,5,15,6,7,8,9,17,21,22,10,11,12,13,16,14,18,33,31,30,34,32/E:(11,12)(13,14)(16,17)(18,19)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;w13;s12;s13;s17;;s15;s18;s18;s19;s20;s23;s24;s25;s26;s27s28;d14;d16;s14s18;s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:10.1296,-2.0432,0;9.3213,-2.6319,0;10.0297,-1.0481,0;8.4037,-2.2215,0;9.1121,-.6377,0;6.5733,-1.4027,0;7.2817,.1811,0;5.6557,-.9922,0;6.3641,.5915,0;8.2945,-1.2223,0;7.3816,-.8139,0;5.5465,.007,0;;-.3065,.9518,0;-.5888,-.8082,0;4.6336,.4153,0;1.0015,0,0;1.3133,.9518,0;-9.5383,.1443,0;-1.5832,-.7024,0;1.8142,1.8173,0;2.9108,.2372,0;-8.5439,.0384,0;-2.5776,-.5966,0;-7.5495,-.0674,0;-3.572,-.4907,0;-6.5551,-.1732,0;-4.5664,-.3849,0;-5.5608,-.2791,0;-1.2577,1.2604,0;4.5308,1.41,0;.5008,1.5426,0;2.3151,2.6828,0;3.8236,-.1711,0;10.5861,-2.2473,0;9.3734,-3.1292,0;10.4352,-.7555,0;7.9996,-2.5158,0;9.0622,-.1402,0;6.6254,-1.9,0;7.6872,.4737,0;5.2515,-1.2866,0;6.3142,1.089,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;-9.4854,.6414,0;-9.5912,-.3529,0;-10.0355,.1972,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;1.3815,2.0678,0;2.247,1.5668,0;3.1149,.6937,0;2.7066,-.2192,0;-8.5968,-.4588,0;-8.491,.5356,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-7.6024,-.5646,0;-7.4966,.4298,0;-3.5191,.0064,0;-3.6249,-.9879,0;-6.6081,-.6704,0;-6.5022,.3239,0;-4.5135,.1123,0;-4.6193,-.8821,0;-5.6137,-.7763,0;-5.5078,.2181,0;2.0656,3.1161,0;

Duplicates CHEMBL109354_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109354_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109354_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109354_s0.sdf

Formula	C₂₉H₃₆O₅
MW	464.6
InChIKey	VCRMOJKRLFDSOZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	1
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	6.85
logP	6.2555
PSA	72.83
MR	135.159
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.53737
PM7_Total_Energy_ev	-5524.83838
PM7_Electronic_Energy_ev	-53960.53997
PM7_Dipole_Debye	2.72148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	462.55
PM7_COSMO_Volue_cubic_ang	613.43
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	3.004256918021446
OPENEYE_Name	[(2~{S},4~{Z})-4-decylidene-2-(hydroxymethyl)-5-oxo-tetrahydrofuran-2-yl]methyl 4-phenylbenzoate
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)OCC3(CC(=CCCCCCCCCC)C(=O)O3)CO
Canonical_SMILES	CCCCCCCCC/C=C1/C[C@](OC1=O)(CO)COC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C29H36O5/c1-2-3-4-5-6-7-8-10-15-26-20-29(21-30,34-28(26)32)22-33-27(31)25-18-16-24(17-19-25)23-13-11-9-12-14-23/h9,11-19,30H,2-8,10,20-22H2,1H3
InChI_3D	1S/C29H36O5/c1-2-3-4-5-6-7-8-10-15-26-20-29(21-30,34-28(26)32)22-33-27(31)25-18-16-24(17-19-25)23-13-11-9-12-14-23/h9,11-19,30H,2-8,10,20-22H2,1H3/b26-15-/t29-/m0/s1
AuxInfo	1/0/N:19,23,25,27,29,28,26,24,1,20,2,3,4,5,15,6,7,8,9,17,21,22,10,11,12,13,16,14,18,33,31,30,34,32/E:(11,12)(13,14)(16,17)(18,19)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s13;w13;s12;s13;s17;;s15;s18;s18;s19;s20;s23;s24;s25;s26;s27s28;d14;d16;s14s18;s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:10.1296,-2.0432,0;9.3213,-2.6319,0;10.0297,-1.0481,0;8.4037,-2.2215,0;9.1121,-.6377,0;6.5733,-1.4027,0;7.2817,.1811,0;5.6557,-.9922,0;6.3641,.5915,0;8.2945,-1.2223,0;7.3816,-.8139,0;5.5465,.007,0;;-.3065,.9518,0;-.5888,-.8082,0;4.6336,.4153,0;1.0015,0,0;1.3133,.9518,0;-9.5383,.1443,0;-1.5832,-.7024,0;1.8142,1.8173,0;2.9108,.2372,0;-8.5439,.0384,0;-2.5776,-.5966,0;-7.5495,-.0674,0;-3.572,-.4907,0;-6.5551,-.1732,0;-4.5664,-.3849,0;-5.5608,-.2791,0;-1.2577,1.2604,0;4.5308,1.41,0;.5008,1.5426,0;2.3151,2.6828,0;3.8236,-.1711,0;10.5861,-2.2473,0;9.3734,-3.1292,0;10.4352,-.7555,0;7.9996,-2.5158,0;9.0622,-.1402,0;6.6254,-1.9,0;7.6872,.4737,0;5.2515,-1.2866,0;6.3142,1.089,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;-9.4854,.6414,0;-9.5912,-.3529,0;-10.0355,.1972,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;1.3815,2.0678,0;2.247,1.5668,0;3.1149,.6937,0;2.7066,-.2192,0;-8.5968,-.4588,0;-8.491,.5356,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-7.6024,-.5646,0;-7.4966,.4298,0;-3.5191,.0064,0;-3.6249,-.9879,0;-6.6081,-.6704,0;-6.5022,.3239,0;-4.5135,.1123,0;-4.6193,-.8821,0;-5.6137,-.7763,0;-5.5078,.2181,0;2.0656,3.1161,0;
Duplicates	CHEMBL109354_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109354_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109354_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109354_s0.sdf