CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111508 (12540)

Formula C₂₂H₃₈O₅

MW 382.54

InChIKey LOACEWFPBNGTDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 15

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 1

XLogP3 0

XLogP 6.07

logP 4.855

PSA 72.83

MR 109.012

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.92533

PM7_Total_Energy_ev -4692.37284

PM7_Electronic_Energy_ev -35600.30527

PM7_Dipole_Debye 4.1098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.151

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 481.25

PM7_COSMO_Volue_cubic_ang 517.94

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 10.151

PM7_Energy_Gap_ev 9.087

PM7_Global_Hardness_ev 4.5435

PM7_Global_Softness_ev 0.22009464069549906

PM7_Chemical_Potential_ev -5.6075

PM7_Electronigativity_ev 5.6075

PM7_Back_Donation_Energy_ev -1.135875

PM7_Electrophilicity_ev 3.4603341311764058

OPENEYE_Name (2~{R})-4-hexadecanoyl-2-(hydroxymethyl)-3-methoxy-2~{H}-furan-5-one

SMILES C1(=C(C(OC1=O)CO)OC)C(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)C1=C(OC)[C@H](OC1=O)CO

InChI 1/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)20-21(26-2)19(17-23)27-22(20)25/h19,23H,3-17H2,1-2H3

InChI_3D 1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)20-21(26-2)19(17-23)27-22(20)25/h19,23H,3-17H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:6,7,10,12,14,16,18,20,22,21,19,17,15,13,11,8,9,4,5,1,2,3,26,24,23,27,25/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;;;s4;s5;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;d3;d4;s3s5;s9;s2s7;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;s22;s22;s26;/rC:;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.3133,.9518,0;5.4942,-14.5194,0;3.0231,-1.3137,0;-.1833,-1.7223,0;2.1899,2.4664,0;5.0887,-13.6053,0;.2222,-2.6364,0;4.6831,-12.6913,0;.6278,-3.5505,0;4.2776,-11.7772,0;1.0333,-4.4646,0;3.8721,-10.8631,0;1.4388,-5.3786,0;3.4665,-9.949,0;1.8444,-6.2927,0;3.061,-9.035,0;2.2499,-7.2068,0;2.6555,-8.1209,0;-1.2577,1.2604,0;-1.5832,-.7024,0;.5008,1.5426,0;2.6908,3.3319,0;2.0284,-1.417,0;1.7697,.7476,0;5.0372,-14.7222,0;5.9513,-14.3167,0;5.697,-14.9765,0;2.9714,-.8164,0;3.0747,-1.811,0;3.5204,-1.262,0;.2737,-1.5196,0;-.6403,-1.9251,0;1.7572,2.7169,0;2.6227,2.216,0;5.5457,-13.4026,0;4.6316,-13.8081,0;.6793,-2.4336,0;-.2348,-2.8392,0;5.1402,-12.4885,0;4.2261,-12.894,0;1.0848,-3.3477,0;.1707,-3.7532,0;4.7346,-11.5744,0;3.8206,-11.98,0;1.4903,-4.2618,0;.5763,-4.6673,0;4.3291,-10.6603,0;3.415,-11.0659,0;.9818,-5.5814,0;1.8959,-5.1759,0;3.9236,-9.7463,0;3.0095,-10.1518,0;1.3873,-6.4955,0;2.3014,-6.0899,0;3.518,-8.8322,0;2.604,-9.2377,0;1.7929,-7.4096,0;2.707,-7.004,0;3.1125,-7.9181,0;2.1984,-8.3236,0;2.4413,3.7652,0;

Duplicates CHEMBL111508

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111508.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111508.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111508.sdf

Formula	C₂₂H₃₈O₅
MW	382.54
InChIKey	LOACEWFPBNGTDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	15
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	1
XLogP3	0
XLogP	6.07
logP	4.855
PSA	72.83
MR	109.012
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.92533
PM7_Total_Energy_ev	-4692.37284
PM7_Electronic_Energy_ev	-35600.30527
PM7_Dipole_Debye	4.1098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.151
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	481.25
PM7_COSMO_Volue_cubic_ang	517.94
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	10.151
PM7_Energy_Gap_ev	9.087
PM7_Global_Hardness_ev	4.5435
PM7_Global_Softness_ev	0.22009464069549906
PM7_Chemical_Potential_ev	-5.6075
PM7_Electronigativity_ev	5.6075
PM7_Back_Donation_Energy_ev	-1.135875
PM7_Electrophilicity_ev	3.4603341311764058
OPENEYE_Name	(2~{R})-4-hexadecanoyl-2-(hydroxymethyl)-3-methoxy-2~{H}-furan-5-one
SMILES	C1(=C(C(OC1=O)CO)OC)C(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)C1=C(OC)[C@H](OC1=O)CO
InChI	1/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)20-21(26-2)19(17-23)27-22(20)25/h19,23H,3-17H2,1-2H3
InChI_3D	1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)20-21(26-2)19(17-23)27-22(20)25/h19,23H,3-17H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:6,7,10,12,14,16,18,20,22,21,19,17,15,13,11,8,9,4,5,1,2,3,26,24,23,27,25/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;;;s4;s5;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;d3;d4;s3s5;s9;s2s7;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;s22;s22;s26;/rC:;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.3133,.9518,0;5.4942,-14.5194,0;3.0231,-1.3137,0;-.1833,-1.7223,0;2.1899,2.4664,0;5.0887,-13.6053,0;.2222,-2.6364,0;4.6831,-12.6913,0;.6278,-3.5505,0;4.2776,-11.7772,0;1.0333,-4.4646,0;3.8721,-10.8631,0;1.4388,-5.3786,0;3.4665,-9.949,0;1.8444,-6.2927,0;3.061,-9.035,0;2.2499,-7.2068,0;2.6555,-8.1209,0;-1.2577,1.2604,0;-1.5832,-.7024,0;.5008,1.5426,0;2.6908,3.3319,0;2.0284,-1.417,0;1.7697,.7476,0;5.0372,-14.7222,0;5.9513,-14.3167,0;5.697,-14.9765,0;2.9714,-.8164,0;3.0747,-1.811,0;3.5204,-1.262,0;.2737,-1.5196,0;-.6403,-1.9251,0;1.7572,2.7169,0;2.6227,2.216,0;5.5457,-13.4026,0;4.6316,-13.8081,0;.6793,-2.4336,0;-.2348,-2.8392,0;5.1402,-12.4885,0;4.2261,-12.894,0;1.0848,-3.3477,0;.1707,-3.7532,0;4.7346,-11.5744,0;3.8206,-11.98,0;1.4903,-4.2618,0;.5763,-4.6673,0;4.3291,-10.6603,0;3.415,-11.0659,0;.9818,-5.5814,0;1.8959,-5.1759,0;3.9236,-9.7463,0;3.0095,-10.1518,0;1.3873,-6.4955,0;2.3014,-6.0899,0;3.518,-8.8322,0;2.604,-9.2377,0;1.7929,-7.4096,0;2.707,-7.004,0;3.1125,-7.9181,0;2.1984,-8.3236,0;2.4413,3.7652,0;
Duplicates	CHEMBL111508
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111508.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111508.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111508.sdf