CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109672_t0 (10408)

Formula C₂₃H₃₈O₆

MW 410.55

InChIKey MIOWTSJZONOMQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 5.3374

PSA 89.9

MR 114.429

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.0255

PM7_Total_Energy_ev -5111.15847

PM7_Electronic_Energy_ev -38748.20479

PM7_Dipole_Debye 4.82124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.031

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 508.64

PM7_COSMO_Volue_cubic_ang 543.56

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 10.031

PM7_Energy_Gap_ev 9.234

PM7_Global_Hardness_ev 4.617

PM7_Global_Softness_ev 0.21659085986571366

PM7_Chemical_Potential_ev -5.414

PM7_Electronigativity_ev 5.414

PM7_Back_Donation_Energy_ev -1.15425

PM7_Electrophilicity_ev 3.17429023175222

OPENEYE_Name methyl 2-[(2~{R})-4-hexadecanoyl-5-hydroxy-3-oxo-2-furyl]acetate

SMILES C1(=C(OC(C1=O)CC(=O)OC)O)C(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@@H](C1=O)CC(=O)OC

InChI 1/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)21-22(26)19(29-23(21)27)17-20(25)28-2/h19,27H,3-17H2,1-2H3

InChI_3D 1S/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)21-22(26)19(29-23(21)27)17-20(25)28-2/h19,27H,3-17H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:7,8,11,13,15,17,19,21,23,22,20,18,16,14,12,9,10,4,6,5,1,3,2,25,26,24,28,29,27/rA:67cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;;s3;;;s4;s5s6;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;d3;d4;d5;s2s6;s2;s5s8;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;s28;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;2.3151,2.6828,0;1.3133,.9518,0;-15.5046,.7793,0;2.317,4.4148,0;-1.5832,-.7024,0;1.8142,1.8173,0;-14.5102,.6734,0;-2.5776,-.5966,0;-13.5158,.5676,0;-3.572,-.4907,0;-12.5215,.4618,0;-4.5664,-.3849,0;-11.5271,.3559,0;-5.5608,-.2791,0;-10.5327,.2501,0;-6.5551,-.1732,0;-9.5383,.1443,0;-7.5495,-.0674,0;-8.5439,.0384,0;1.5883,-.8097,0;-.1833,-1.7223,0;3.3151,2.6817,0;.5008,1.5426,0;-1.2577,1.2604,0;1.8161,3.5493,0;1.7697,.7476,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;1.8842,4.6653,0;2.5674,4.8476,0;2.7497,4.1644,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;2.247,1.5668,0;1.3815,2.0678,0;-14.5631,.1762,0;-14.4573,1.1706,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-13.5688,.0704,0;-13.4629,1.0648,0;-3.5191,.0064,0;-3.6249,-.9879,0;-12.5744,-.0354,0;-12.4685,.9589,0;-4.5135,.1123,0;-4.6193,-.8821,0;-11.58,-.1413,0;-11.4742,.8531,0;-5.5078,.2181,0;-5.6137,-.7763,0;-10.5856,-.2471,0;-10.4798,.7473,0;-6.5022,.3239,0;-6.6081,-.6704,0;-9.5912,-.3529,0;-9.4854,.6414,0;-7.4966,.4298,0;-7.6024,-.5646,0;-8.5968,-.4588,0;-8.491,.5356,0;-1.6291,.9257,0;

Duplicates CHEMBL109672_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109672_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109672_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109672_t0.sdf

Formula	C₂₃H₃₈O₆
MW	410.55
InChIKey	MIOWTSJZONOMQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	5.3374
PSA	89.9
MR	114.429
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.0255
PM7_Total_Energy_ev	-5111.15847
PM7_Electronic_Energy_ev	-38748.20479
PM7_Dipole_Debye	4.82124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.031
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	508.64
PM7_COSMO_Volue_cubic_ang	543.56
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	10.031
PM7_Energy_Gap_ev	9.234
PM7_Global_Hardness_ev	4.617
PM7_Global_Softness_ev	0.21659085986571366
PM7_Chemical_Potential_ev	-5.414
PM7_Electronigativity_ev	5.414
PM7_Back_Donation_Energy_ev	-1.15425
PM7_Electrophilicity_ev	3.17429023175222
OPENEYE_Name	methyl 2-[(2~{R})-4-hexadecanoyl-5-hydroxy-3-oxo-2-furyl]acetate
SMILES	C1(=C(OC(C1=O)CC(=O)OC)O)C(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@@H](C1=O)CC(=O)OC
InChI	1/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)21-22(26)19(29-23(21)27)17-20(25)28-2/h19,27H,3-17H2,1-2H3
InChI_3D	1S/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)21-22(26)19(29-23(21)27)17-20(25)28-2/h19,27H,3-17H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:7,8,11,13,15,17,19,21,23,22,20,18,16,14,12,9,10,4,6,5,1,3,2,25,26,24,28,29,27/rA:67cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;;s3;;;s4;s5s6;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;d3;d4;d5;s2s6;s2;s5s8;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;s28;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;2.3151,2.6828,0;1.3133,.9518,0;-15.5046,.7793,0;2.317,4.4148,0;-1.5832,-.7024,0;1.8142,1.8173,0;-14.5102,.6734,0;-2.5776,-.5966,0;-13.5158,.5676,0;-3.572,-.4907,0;-12.5215,.4618,0;-4.5664,-.3849,0;-11.5271,.3559,0;-5.5608,-.2791,0;-10.5327,.2501,0;-6.5551,-.1732,0;-9.5383,.1443,0;-7.5495,-.0674,0;-8.5439,.0384,0;1.5883,-.8097,0;-.1833,-1.7223,0;3.3151,2.6817,0;.5008,1.5426,0;-1.2577,1.2604,0;1.8161,3.5493,0;1.7697,.7476,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;1.8842,4.6653,0;2.5674,4.8476,0;2.7497,4.1644,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;2.247,1.5668,0;1.3815,2.0678,0;-14.5631,.1762,0;-14.4573,1.1706,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-13.5688,.0704,0;-13.4629,1.0648,0;-3.5191,.0064,0;-3.6249,-.9879,0;-12.5744,-.0354,0;-12.4685,.9589,0;-4.5135,.1123,0;-4.6193,-.8821,0;-11.58,-.1413,0;-11.4742,.8531,0;-5.5078,.2181,0;-5.6137,-.7763,0;-10.5856,-.2471,0;-10.4798,.7473,0;-6.5022,.3239,0;-6.6081,-.6704,0;-9.5912,-.3529,0;-9.4854,.6414,0;-7.4966,.4298,0;-7.6024,-.5646,0;-8.5968,-.4588,0;-8.491,.5356,0;-1.6291,.9257,0;
Duplicates	CHEMBL109672_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109672_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109672_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109672_t0.sdf