CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109642_t0 (10371)

Formula C₂₁H₃₆O₄

MW 352.51

InChIKey IMVFDZRYGILJQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.67

logP 5.7942

PSA 63.6

MR 103.53

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.10191

PM7_Total_Energy_ev -4247.9049

PM7_Electronic_Energy_ev -31135.6104

PM7_Dipole_Debye 4.89872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 455.04

PM7_COSMO_Volue_cubic_ang 479.97

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 9.296

PM7_Global_Hardness_ev 4.648

PM7_Global_Softness_ev 0.21514629948364888

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -1.162

PM7_Electrophilicity_ev 3.0274338425129086

OPENEYE_Name (2~{R})-4-hexadecanoyl-5-hydroxy-2-methyl-furan-3-one

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

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

InChI 1/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h17,24H,3-16H2,1-2H3

InChI_3D 1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h17,24H,3-16H2,1-2H3/t17-/m1/s1

AuxInfo 1/0/N:7,6,9,11,13,15,17,19,21,20,18,16,14,12,10,8,5,4,1,3,2,23,22,25,24/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;s5;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d3;d4;s2s5;s2;s5;s6;s6;s6;s7;s7;s7;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;s25;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;2.1899,2.4664,0;-15.5046,.7793,0;-1.5832,-.7024,0;-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;.5008,1.5426,0;-1.2577,1.2604,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;-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 CHEMBL109642_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109642_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109642_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109642_t0.sdf

Formula	C₂₁H₃₆O₄
MW	352.51
InChIKey	IMVFDZRYGILJQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.67
logP	5.7942
PSA	63.6
MR	103.53
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.10191
PM7_Total_Energy_ev	-4247.9049
PM7_Electronic_Energy_ev	-31135.6104
PM7_Dipole_Debye	4.89872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	455.04
PM7_COSMO_Volue_cubic_ang	479.97
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	9.296
PM7_Global_Hardness_ev	4.648
PM7_Global_Softness_ev	0.21514629948364888
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-1.162
PM7_Electrophilicity_ev	3.0274338425129086
OPENEYE_Name	(2~{R})-4-hexadecanoyl-5-hydroxy-2-methyl-furan-3-one
SMILES	C1(=C(OC(C1=O)C)O)C(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@@H](C1=O)C
InChI	1/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h17,24H,3-16H2,1-2H3
InChI_3D	1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h17,24H,3-16H2,1-2H3/t17-/m1/s1
AuxInfo	1/0/N:7,6,9,11,13,15,17,19,21,20,18,16,14,12,10,8,5,4,1,3,2,23,22,25,24/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s3;s5;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;d3;d4;s2s5;s2;s5;s6;s6;s6;s7;s7;s7;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;s25;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;2.1899,2.4664,0;-15.5046,.7793,0;-1.5832,-.7024,0;-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;.5008,1.5426,0;-1.2577,1.2604,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;-15.4517,1.2764,0;-15.5575,.2821,0;-16.0018,.8322,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;-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	CHEMBL109642_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109642_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109642_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109642_t0.sdf