CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111454 (12482)

Formula C₂₁H₃₆O₆

MW 384.51

InChIKey KJXDKQVYJVFPAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 18

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 4.0489

PSA 82.06

MR 105.29

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.61433

PM7_Total_Energy_ev -4837.68177

PM7_Electronic_Energy_ev -36086.6584

PM7_Dipole_Debye 3.82766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.576

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 475.22

PM7_COSMO_Volue_cubic_ang 506.95

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 10.576

PM7_Energy_Gap_ev 9.522

PM7_Global_Hardness_ev 4.761

PM7_Global_Softness_ev 0.21003990758244068

PM7_Chemical_Potential_ev -5.815

PM7_Electronigativity_ev 5.815

PM7_Back_Donation_Energy_ev -1.19025

PM7_Electrophilicity_ev 3.551168346985927

OPENEYE_Name tetradecyl (2~{R})-2-(hydroxymethyl)-3-methoxy-5-oxo-2~{H}-furan-4-carboxylate

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

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

InChI 1/C21H36O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-20(23)18-19(25-2)17(16-22)27-21(18)24/h17,22H,3-16H2,1-2H3

InChI_3D 1S/C21H36O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-20(23)18-19(25-2)17(16-22)27-21(18)24/h17,22H,3-16H2,1-2H3/t17-/m1/s1

AuxInfo 1/0/N:6,7,9,10,11,12,13,14,15,16,17,18,19,20,21,8,5,1,2,4,3,25,23,22,26,27,24/rA:63cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;;;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;d3;d4;s3s5;s8;s2s7;s4s21;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:;1.0015,0,0;-.3065,.9518,0;-1.0305,-1.4144,0;1.3133,.9518,0;-8.8688,-13.6439,0;1.1805,-1.7228,0;2.1899,2.4664,0;-8.2799,-12.8357,0;-7.6911,-12.0275,0;-7.1022,-11.2192,0;-6.5134,-10.411,0;-5.9246,-9.6027,0;-5.3357,-8.7945,0;-4.7469,-7.9862,0;-4.158,-7.178,0;-3.5692,-6.3697,0;-2.9803,-5.5615,0;-2.3915,-4.7532,0;-1.8026,-3.945,0;-1.2138,-3.1368,0;-1.2577,1.2604,0;-2.0249,-1.3086,0;.5008,1.5426,0;2.6908,3.3319,0;1.5883,-.8097,0;-.6249,-2.3285,0;1.7697,.7476,0;-8.4647,-13.9384,0;-9.2729,-13.3495,0;-9.1632,-14.0481,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;1.7572,2.7169,0;2.6227,2.216,0;-8.6841,-12.5413,0;-7.8758,-13.1301,0;-8.0952,-11.733,0;-7.287,-12.3219,0;-7.5064,-10.9248,0;-6.6981,-11.5136,0;-6.9175,-10.1165,0;-6.1093,-10.7054,0;-6.3287,-9.3083,0;-5.5204,-9.8971,0;-5.7398,-8.5,0;-4.9316,-9.0889,0;-5.151,-7.6918,0;-4.3427,-8.2806,0;-4.5621,-6.8836,0;-3.7539,-7.4724,0;-3.9733,-6.0753,0;-3.1651,-6.6642,0;-3.3845,-5.2671,0;-2.5762,-5.8559,0;-2.7956,-4.4588,0;-1.9874,-5.0477,0;-2.2068,-3.6506,0;-1.3985,-4.2394,0;-1.6179,-2.8423,0;-.8097,-3.4312,0;2.4413,3.7652,0;

Duplicates CHEMBL111454

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111454.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111454.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111454.sdf

Formula	C₂₁H₃₆O₆
MW	384.51
InChIKey	KJXDKQVYJVFPAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	18
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	4.0489
PSA	82.06
MR	105.29
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.61433
PM7_Total_Energy_ev	-4837.68177
PM7_Electronic_Energy_ev	-36086.6584
PM7_Dipole_Debye	3.82766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.576
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	475.22
PM7_COSMO_Volue_cubic_ang	506.95
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	10.576
PM7_Energy_Gap_ev	9.522
PM7_Global_Hardness_ev	4.761
PM7_Global_Softness_ev	0.21003990758244068
PM7_Chemical_Potential_ev	-5.815
PM7_Electronigativity_ev	5.815
PM7_Back_Donation_Energy_ev	-1.19025
PM7_Electrophilicity_ev	3.551168346985927
OPENEYE_Name	tetradecyl (2~{R})-2-(hydroxymethyl)-3-methoxy-5-oxo-2~{H}-furan-4-carboxylate
SMILES	C1(=C(C(OC1=O)CO)OC)C(=O)OCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCOC(=O)C1=C(OC)[C@H](OC1=O)CO
InChI	1/C21H36O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-20(23)18-19(25-2)17(16-22)27-21(18)24/h17,22H,3-16H2,1-2H3
InChI_3D	1S/C21H36O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-20(23)18-19(25-2)17(16-22)27-21(18)24/h17,22H,3-16H2,1-2H3/t17-/m1/s1
AuxInfo	1/0/N:6,7,9,10,11,12,13,14,15,16,17,18,19,20,21,8,5,1,2,4,3,25,23,22,26,27,24/rA:63cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;;;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;d3;d4;s3s5;s8;s2s7;s4s21;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:;1.0015,0,0;-.3065,.9518,0;-1.0305,-1.4144,0;1.3133,.9518,0;-8.8688,-13.6439,0;1.1805,-1.7228,0;2.1899,2.4664,0;-8.2799,-12.8357,0;-7.6911,-12.0275,0;-7.1022,-11.2192,0;-6.5134,-10.411,0;-5.9246,-9.6027,0;-5.3357,-8.7945,0;-4.7469,-7.9862,0;-4.158,-7.178,0;-3.5692,-6.3697,0;-2.9803,-5.5615,0;-2.3915,-4.7532,0;-1.8026,-3.945,0;-1.2138,-3.1368,0;-1.2577,1.2604,0;-2.0249,-1.3086,0;.5008,1.5426,0;2.6908,3.3319,0;1.5883,-.8097,0;-.6249,-2.3285,0;1.7697,.7476,0;-8.4647,-13.9384,0;-9.2729,-13.3495,0;-9.1632,-14.0481,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;1.7572,2.7169,0;2.6227,2.216,0;-8.6841,-12.5413,0;-7.8758,-13.1301,0;-8.0952,-11.733,0;-7.287,-12.3219,0;-7.5064,-10.9248,0;-6.6981,-11.5136,0;-6.9175,-10.1165,0;-6.1093,-10.7054,0;-6.3287,-9.3083,0;-5.5204,-9.8971,0;-5.7398,-8.5,0;-4.9316,-9.0889,0;-5.151,-7.6918,0;-4.3427,-8.2806,0;-4.5621,-6.8836,0;-3.7539,-7.4724,0;-3.9733,-6.0753,0;-3.1651,-6.6642,0;-3.3845,-5.2671,0;-2.5762,-5.8559,0;-2.7956,-4.4588,0;-1.9874,-5.0477,0;-2.2068,-3.6506,0;-1.3985,-4.2394,0;-1.6179,-2.8423,0;-.8097,-3.4312,0;2.4413,3.7652,0;
Duplicates	CHEMBL111454
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111454.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111454.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111454.sdf