CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110213_s0 (11033)

Formula C₂₀H₃₄O₅

MW 354.49

InChIKey JRWOBMZCPLANAH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 14

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 0

XLogP3 0

XLogP 4.19

logP 3.9291

PSA 72.83

MR 99.3978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.63466

PM7_Total_Energy_ev -4393.40437

PM7_Electronic_Energy_ev -34700.1423

PM7_Dipole_Debye 4.3124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.297

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 426.46

PM7_COSMO_Volue_cubic_ang 478.21

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 10.297

PM7_Energy_Gap_ev 10.093

PM7_Global_Hardness_ev 5.0465

PM7_Global_Softness_ev 0.19815713861091847

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -1.261625

PM7_Electrophilicity_ev 2.731373253740216

OPENEYE_Name [(1~{S})-2-hydroxy-1-[(2~{R},4~{Z})-4-nonylidene-5-oxo-tetrahydrofuran-2-yl]ethyl] 3-methylbutanoate

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

Canonical_SMILES CCCCCCCC/C=C1/C[C@@H](OC1=O)[C@@H](OC(=O)CC(C)C)CO

InChI 1/C20H34O5/c1-4-5-6-7-8-9-10-11-16-13-17(25-20(16)23)18(14-21)24-19(22)12-15(2)3/h11,15,17-18,21H,4-10,12-14H2,1-3H3

InChI_3D 1S/C20H34O5/c1-4-5-6-7-8-9-10-11-16-13-17(25-20(16)23)18(14-21)24-19(22)12-15(2)3/h11,15,17-18,21H,4-10,12-14H2,1-3H3/b16-11-/t17-,18+/m1/s1

AuxInfo 1/0/N:7,8,9,12,14,16,17,15,13,10,3,11,5,18,20,1,6,19,4,2,24,22,21,25,23/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;s1;s5;;;;s3;s4;s7;s10;s12;s13;s14;s15s16;;s6s18;s8s9s11;d2;d4;s2s6;s18;s4s19;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:;-.3065,.9518,0;-.5888,-.8082,0;3.5463,1.8154,0;1.0015,0,0;1.3133,.9518,0;-8.5439,.0384,0;5.7782,1.6791,0;6.1428,.3127,0;-1.5832,-.7024,0;4.4118,1.3145,0;-7.5495,-.0674,0;-2.5776,-.5966,0;-6.5551,-.1732,0;-3.572,-.4907,0;-5.5608,-.2791,0;-4.5664,-.3849,0;2.3151,2.6828,0;1.8142,1.8173,0;5.2773,.8136,0;-1.2577,1.2604,0;3.5473,2.8154,0;.5008,1.5426,0;2.8161,3.5483,0;2.6797,1.3164,0;-.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;5.3454,1.9296,0;6.2109,1.4286,0;6.0286,2.1118,0;6.3932,.7454,0;5.8923,-.1201,0;6.5755,.0622,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;4.6622,1.7473,0;4.1613,.8818,0;-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;1.8824,2.9332,0;2.7479,2.4323,0;1.3815,2.0678,0;5.0268,.3809,0;2.5665,3.9816,0;

Duplicates CHEMBL110213_s0;CHEMBL2111705_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110213_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110213_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110213_s0.sdf

Formula	C₂₀H₃₄O₅
MW	354.49
InChIKey	JRWOBMZCPLANAH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	14
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	0
XLogP3	0
XLogP	4.19
logP	3.9291
PSA	72.83
MR	99.3978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.63466
PM7_Total_Energy_ev	-4393.40437
PM7_Electronic_Energy_ev	-34700.1423
PM7_Dipole_Debye	4.3124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.297
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	426.46
PM7_COSMO_Volue_cubic_ang	478.21
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	10.297
PM7_Energy_Gap_ev	10.093
PM7_Global_Hardness_ev	5.0465
PM7_Global_Softness_ev	0.19815713861091847
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-1.261625
PM7_Electrophilicity_ev	2.731373253740216
OPENEYE_Name	[(1~{S})-2-hydroxy-1-[(2~{R},4~{Z})-4-nonylidene-5-oxo-tetrahydrofuran-2-yl]ethyl] 3-methylbutanoate
SMILES	C1(=CCCCCCCCC)C(=O)OC(C1)C(CO)OC(=O)CC(C)C
Canonical_SMILES	CCCCCCCC/C=C1/C[C@@H](OC1=O)[C@@H](OC(=O)CC(C)C)CO
InChI	1/C20H34O5/c1-4-5-6-7-8-9-10-11-16-13-17(25-20(16)23)18(14-21)24-19(22)12-15(2)3/h11,15,17-18,21H,4-10,12-14H2,1-3H3
InChI_3D	1S/C20H34O5/c1-4-5-6-7-8-9-10-11-16-13-17(25-20(16)23)18(14-21)24-19(22)12-15(2)3/h11,15,17-18,21H,4-10,12-14H2,1-3H3/b16-11-/t17-,18+/m1/s1
AuxInfo	1/0/N:7,8,9,12,14,16,17,15,13,10,3,11,5,18,20,1,6,19,4,2,24,22,21,25,23/E:(2,3)/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;s1;s5;;;;s3;s4;s7;s10;s12;s13;s14;s15s16;;s6s18;s8s9s11;d2;d4;s2s6;s18;s4s19;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:;-.3065,.9518,0;-.5888,-.8082,0;3.5463,1.8154,0;1.0015,0,0;1.3133,.9518,0;-8.5439,.0384,0;5.7782,1.6791,0;6.1428,.3127,0;-1.5832,-.7024,0;4.4118,1.3145,0;-7.5495,-.0674,0;-2.5776,-.5966,0;-6.5551,-.1732,0;-3.572,-.4907,0;-5.5608,-.2791,0;-4.5664,-.3849,0;2.3151,2.6828,0;1.8142,1.8173,0;5.2773,.8136,0;-1.2577,1.2604,0;3.5473,2.8154,0;.5008,1.5426,0;2.8161,3.5483,0;2.6797,1.3164,0;-.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;5.3454,1.9296,0;6.2109,1.4286,0;6.0286,2.1118,0;6.3932,.7454,0;5.8923,-.1201,0;6.5755,.0622,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;4.6622,1.7473,0;4.1613,.8818,0;-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;1.8824,2.9332,0;2.7479,2.4323,0;1.3815,2.0678,0;5.0268,.3809,0;2.5665,3.9816,0;
Duplicates	CHEMBL110213_s0;CHEMBL2111705_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110213_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110213_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110213_s0.sdf