CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110256_s0 (11080)

Formula C₂₃H₃₂O₅

MW 388.5

InChIKey MGLVTIFLCJBETJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 14

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 0

XLogP3 0

XLogP 4.99

logP 4.5885

PSA 72.83

MR 109.723

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.13419

PM7_Total_Energy_ev -4734.05997

PM7_Electronic_Energy_ev -41414.88273

PM7_Dipole_Debye 2.56922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.027

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 411.85

PM7_COSMO_Volue_cubic_ang 514.64

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 10.027

PM7_Energy_Gap_ev 9.501

PM7_Global_Hardness_ev 4.7505

PM7_Global_Softness_ev 0.2105041574571098

PM7_Chemical_Potential_ev -5.2765

PM7_Electronigativity_ev 5.2765

PM7_Back_Donation_Energy_ev -1.187625

PM7_Electrophilicity_ev 2.9303707241343018

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

SMILES c1ccc(cc1)C(=O)OCC2(CC(=CCCCCCCCCC)C(=O)O2)CO

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

InChI 1/C23H32O5/c1-2-3-4-5-6-7-8-10-15-20-16-23(17-24,28-22(20)26)18-27-21(25)19-13-11-9-12-14-19/h9,11-15,24H,2-8,10,16-18H2,1H3

InChI_3D 1S/C23H32O5/c1-2-3-4-5-6-7-8-10-15-20-16-23(17-24,28-22(20)26)18-27-21(25)19-13-11-9-12-14-19/h9,11-15,24H,2-8,10,16-18H2,1H3/b20-15-/t23-/m0/s1

AuxInfo 1/0/N:13,17,19,21,23,22,20,18,1,14,2,3,4,5,9,11,15,16,6,7,10,8,12,27,25,24,28,26/E:(11,12)(13,14)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s6;s7;s11;;s9;s12;s12;s13;s14;s17;s18;s19;s20;s21s22;d8;d10;s8s12;s15;s10s16;s1;s2;s3;s4;s5;s9;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:7.3816,-.8139,0;6.5733,-1.4027,0;7.2817,.1811,0;5.6557,-.9922,0;6.3641,.5915,0;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;7.8381,-1.0181,0;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 CHEMBL110256_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110256_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110256_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110256_s0.sdf

Formula	C₂₃H₃₂O₅
MW	388.5
InChIKey	MGLVTIFLCJBETJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	14
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	0
XLogP3	0
XLogP	4.99
logP	4.5885
PSA	72.83
MR	109.723
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.13419
PM7_Total_Energy_ev	-4734.05997
PM7_Electronic_Energy_ev	-41414.88273
PM7_Dipole_Debye	2.56922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.027
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	411.85
PM7_COSMO_Volue_cubic_ang	514.64
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	10.027
PM7_Energy_Gap_ev	9.501
PM7_Global_Hardness_ev	4.7505
PM7_Global_Softness_ev	0.2105041574571098
PM7_Chemical_Potential_ev	-5.2765
PM7_Electronigativity_ev	5.2765
PM7_Back_Donation_Energy_ev	-1.187625
PM7_Electrophilicity_ev	2.9303707241343018
OPENEYE_Name	[(2~{S},4~{Z})-4-decylidene-2-(hydroxymethyl)-5-oxo-tetrahydrofuran-2-yl]methyl benzoate
SMILES	c1ccc(cc1)C(=O)OCC2(CC(=CCCCCCCCCC)C(=O)O2)CO
Canonical_SMILES	CCCCCCCCC/C=C1/C[C@](OC1=O)(CO)COC(=O)c1ccccc1
InChI	1/C23H32O5/c1-2-3-4-5-6-7-8-10-15-20-16-23(17-24,28-22(20)26)18-27-21(25)19-13-11-9-12-14-19/h9,11-15,24H,2-8,10,16-18H2,1H3
InChI_3D	1S/C23H32O5/c1-2-3-4-5-6-7-8-10-15-20-16-23(17-24,28-22(20)26)18-27-21(25)19-13-11-9-12-14-19/h9,11-15,24H,2-8,10,16-18H2,1H3/b20-15-/t23-/m0/s1
AuxInfo	1/0/N:13,17,19,21,23,22,20,18,1,14,2,3,4,5,9,11,15,16,6,7,10,8,12,27,25,24,28,26/E:(11,12)(13,14)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s6;s7;s11;;s9;s12;s12;s13;s14;s17;s18;s19;s20;s21s22;d8;d10;s8s12;s15;s10s16;s1;s2;s3;s4;s5;s9;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:7.3816,-.8139,0;6.5733,-1.4027,0;7.2817,.1811,0;5.6557,-.9922,0;6.3641,.5915,0;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;7.8381,-1.0181,0;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	CHEMBL110256_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110256_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110256_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110256_s0.sdf