CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111711_s0 (12788)

Formula C₂₂H₃₀O₅

MW 374.48

InChIKey GSIJHAPSLLZVLP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 9

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 4.5

logP 4.1984

PSA 72.83

MR 104.916

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.21564

PM7_Total_Energy_ev -4584.11528

PM7_Electronic_Energy_ev -38457.65082

PM7_Dipole_Debye 2.76073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.046

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 404.93

PM7_COSMO_Volue_cubic_ang 490.94

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 10.046

PM7_Energy_Gap_ev 9.51

PM7_Global_Hardness_ev 4.755

PM7_Global_Softness_ev 0.2103049421661409

PM7_Chemical_Potential_ev -5.291

PM7_Electronigativity_ev 5.291

PM7_Back_Donation_Energy_ev -1.18875

PM7_Electrophilicity_ev 2.9437098843322818

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

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

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

InChI 1/C22H30O5/c1-2-3-4-5-6-7-9-14-19-15-22(16-23,27-21(19)25)17-26-20(24)18-12-10-8-11-13-18/h8,10-14,23H,2-7,9,15-17H2,1H3

InChI_3D 1S/C22H30O5/c1-2-3-4-5-6-7-9-14-19-15-22(16-23,27-21(19)25)17-26-20(24)18-12-10-8-11-13-18/h8,10-14,23H,2-7,9,15-17H2,1H3/b19-14-/t22-/m0/s1

AuxInfo 1/0/N:13,17,19,21,22,20,18,1,14,2,3,4,5,9,11,15,16,6,7,10,8,12,26,24,23,27,25/E:(10,11)(12,13)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s6;s7;s11;;s9;s12;s12;s13;s14;s17;s18;s19;s20s21;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;s26;/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;-8.5439,.0384,0;-1.5832,-.7024,0;1.8142,1.8173,0;2.9108,.2372,0;-7.5495,-.0674,0;-2.5776,-.5966,0;-6.5551,-.1732,0;-3.572,-.4907,0;-5.5608,-.2791,0;-4.5664,-.3849,0;-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;-8.491,.5356,0;-8.5968,-.4588,0;-9.0411,.0913,0;-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;-7.6024,-.5646,0;-7.4966,.4298,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-6.6081,-.6704,0;-6.5022,.3239,0;-3.5191,.0064,0;-3.6249,-.9879,0;-5.6137,-.7763,0;-5.5078,.2181,0;-4.5135,.1123,0;-4.6193,-.8821,0;2.0656,3.1161,0;

Duplicates CHEMBL111711_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111711_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111711_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111711_s0.sdf

Formula	C₂₂H₃₀O₅
MW	374.48
InChIKey	GSIJHAPSLLZVLP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	9
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	4.5
logP	4.1984
PSA	72.83
MR	104.916
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.21564
PM7_Total_Energy_ev	-4584.11528
PM7_Electronic_Energy_ev	-38457.65082
PM7_Dipole_Debye	2.76073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.046
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	404.93
PM7_COSMO_Volue_cubic_ang	490.94
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	10.046
PM7_Energy_Gap_ev	9.51
PM7_Global_Hardness_ev	4.755
PM7_Global_Softness_ev	0.2103049421661409
PM7_Chemical_Potential_ev	-5.291
PM7_Electronigativity_ev	5.291
PM7_Back_Donation_Energy_ev	-1.18875
PM7_Electrophilicity_ev	2.9437098843322818
OPENEYE_Name	[(2~{S},4~{Z})-2-(hydroxymethyl)-4-nonylidene-5-oxo-tetrahydrofuran-2-yl]methyl benzoate
SMILES	c1ccc(cc1)C(=O)OCC2(CC(=CCCCCCCCC)C(=O)O2)CO
Canonical_SMILES	CCCCCCCC/C=C1/C[C@](OC1=O)(CO)COC(=O)c1ccccc1
InChI	1/C22H30O5/c1-2-3-4-5-6-7-9-14-19-15-22(16-23,27-21(19)25)17-26-20(24)18-12-10-8-11-13-18/h8,10-14,23H,2-7,9,15-17H2,1H3
InChI_3D	1S/C22H30O5/c1-2-3-4-5-6-7-9-14-19-15-22(16-23,27-21(19)25)17-26-20(24)18-12-10-8-11-13-18/h8,10-14,23H,2-7,9,15-17H2,1H3/b19-14-/t22-/m0/s1
AuxInfo	1/0/N:13,17,19,21,22,20,18,1,14,2,3,4,5,9,11,15,16,6,7,10,8,12,26,24,23,27,25/E:(10,11)(12,13)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s6;s7;s11;;s9;s12;s12;s13;s14;s17;s18;s19;s20s21;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;s26;/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;-8.5439,.0384,0;-1.5832,-.7024,0;1.8142,1.8173,0;2.9108,.2372,0;-7.5495,-.0674,0;-2.5776,-.5966,0;-6.5551,-.1732,0;-3.572,-.4907,0;-5.5608,-.2791,0;-4.5664,-.3849,0;-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;-8.491,.5356,0;-8.5968,-.4588,0;-9.0411,.0913,0;-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;-7.6024,-.5646,0;-7.4966,.4298,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-6.6081,-.6704,0;-6.5022,.3239,0;-3.5191,.0064,0;-3.6249,-.9879,0;-5.6137,-.7763,0;-5.5078,.2181,0;-4.5135,.1123,0;-4.6193,-.8821,0;2.0656,3.1161,0;
Duplicates	CHEMBL111711_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111711_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111711_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111711_s0.sdf