CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188571 (102876)

Formula C₂₀H₃₈O₄

MW 342.52

InChIKey MANTXHKDXHFTOL-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.48

logP 5.6855

PSA 55.76

MR 100.12

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.94816

PM7_Total_Energy_ev -4152.81205

PM7_Electronic_Energy_ev -36204.99782

PM7_Dipole_Debye 1.77896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.157

PM7_LUMO_Energy_ev 0.919

PM7_COSMO_Area_square_ang 391.52

PM7_COSMO_Volue_cubic_ang 492.04

PM7_Electron_Affinity_ev -0.919

PM7_Ionization_Energy_ev 10.157

PM7_Energy_Gap_ev 11.076

PM7_Global_Hardness_ev 5.538

PM7_Global_Softness_ev 0.18057060310581438

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -1.3845

PM7_Electrophilicity_ev 1.9262514445648249

OPENEYE_Name 2-(2-pentadecyl-1,3-dioxolan-2-yl)acetic acid

SMILES C(=O)(CC1(OCCO1)CCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCC1(OCCO1)CC(=O)O

InChI 1/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(18-19(21)22)23-16-17-24-20/h2-18H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(18-19(21)22)23-16-17-24-20/h2-18H2,1H3,(H,21,22)

AuxInfo 1/1/N:5,8,10,12,14,16,18,20,19,17,15,13,11,9,7,2,3,6,1,4,21,24,22,23/E:(16,17)(21,22)(23,24)/F:5,8,10,12,14,16,18,20,19,17,15,13,11,9,7,2,3,6,1,4,24,21,22,23/E:(16,17)(23,24)/rA:62nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s4;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d1;s2s4;s3s4;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;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;s24;/rC:2.6905,3.3321,0;;-.3065,.9519,0;1.3131,.9519,0;15.0062,-5.1717,0;2.1896,2.4666,0;2.226,.5437,0;14.0933,-4.7635,0;3.1388,.1354,0;13.1805,-4.3552,0;4.0517,-.2728,0;12.2676,-3.947,0;4.9646,-.6811,0;11.3547,-3.5388,0;5.8775,-1.0893,0;10.4418,-3.1305,0;6.7903,-1.4975,0;9.529,-2.7223,0;7.7032,-1.9058,0;8.6161,-2.314,0;3.6905,3.3311,0;1.0014,0,0;.5007,1.5426,0;2.1914,4.1986,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;15.2103,-4.7153,0;14.8021,-5.6282,0;15.4626,-5.3758,0;2.6224,2.2161,0;1.7569,2.717,0;2.4301,1.0001,0;2.0219,.0872,0;13.8892,-5.2199,0;14.2975,-4.307,0;3.343,.5919,0;2.9347,-.321,0;12.9763,-4.8117,0;13.3846,-3.8988,0;4.2558,.1836,0;3.8476,-.7293,0;12.0635,-4.4034,0;12.4717,-3.4906,0;5.1687,-.2246,0;4.7605,-1.1375,0;11.1506,-3.9952,0;11.5588,-3.0823,0;6.0816,-.6329,0;5.6733,-1.5457,0;10.2377,-3.587,0;10.646,-2.6741,0;6.9945,-1.0411,0;6.5862,-1.954,0;9.3248,-3.1787,0;9.7331,-2.2658,0;7.9073,-1.4494,0;7.4991,-2.3622,0;8.412,-2.7705,0;8.8202,-1.8576,0;2.4418,4.6314,0;

Duplicates ChEBI188571

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188571.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188571.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188571.sdf

Formula	C₂₀H₃₈O₄
MW	342.52
InChIKey	MANTXHKDXHFTOL-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.48
logP	5.6855
PSA	55.76
MR	100.12
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.94816
PM7_Total_Energy_ev	-4152.81205
PM7_Electronic_Energy_ev	-36204.99782
PM7_Dipole_Debye	1.77896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.157
PM7_LUMO_Energy_ev	0.919
PM7_COSMO_Area_square_ang	391.52
PM7_COSMO_Volue_cubic_ang	492.04
PM7_Electron_Affinity_ev	-0.919
PM7_Ionization_Energy_ev	10.157
PM7_Energy_Gap_ev	11.076
PM7_Global_Hardness_ev	5.538
PM7_Global_Softness_ev	0.18057060310581438
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-1.3845
PM7_Electrophilicity_ev	1.9262514445648249
OPENEYE_Name	2-(2-pentadecyl-1,3-dioxolan-2-yl)acetic acid
SMILES	C(=O)(CC1(OCCO1)CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCC1(OCCO1)CC(=O)O
InChI	1/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(18-19(21)22)23-16-17-24-20/h2-18H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(18-19(21)22)23-16-17-24-20/h2-18H2,1H3,(H,21,22)
AuxInfo	1/1/N:5,8,10,12,14,16,18,20,19,17,15,13,11,9,7,2,3,6,1,4,21,24,22,23/E:(16,17)(21,22)(23,24)/F:5,8,10,12,14,16,18,20,19,17,15,13,11,9,7,2,3,6,1,4,24,21,22,23/E:(16,17)(23,24)/rA:62nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1s4;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d1;s2s4;s3s4;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;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;s24;/rC:2.6905,3.3321,0;;-.3065,.9519,0;1.3131,.9519,0;15.0062,-5.1717,0;2.1896,2.4666,0;2.226,.5437,0;14.0933,-4.7635,0;3.1388,.1354,0;13.1805,-4.3552,0;4.0517,-.2728,0;12.2676,-3.947,0;4.9646,-.6811,0;11.3547,-3.5388,0;5.8775,-1.0893,0;10.4418,-3.1305,0;6.7903,-1.4975,0;9.529,-2.7223,0;7.7032,-1.9058,0;8.6161,-2.314,0;3.6905,3.3311,0;1.0014,0,0;.5007,1.5426,0;2.1914,4.1986,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;15.2103,-4.7153,0;14.8021,-5.6282,0;15.4626,-5.3758,0;2.6224,2.2161,0;1.7569,2.717,0;2.4301,1.0001,0;2.0219,.0872,0;13.8892,-5.2199,0;14.2975,-4.307,0;3.343,.5919,0;2.9347,-.321,0;12.9763,-4.8117,0;13.3846,-3.8988,0;4.2558,.1836,0;3.8476,-.7293,0;12.0635,-4.4034,0;12.4717,-3.4906,0;5.1687,-.2246,0;4.7605,-1.1375,0;11.1506,-3.9952,0;11.5588,-3.0823,0;6.0816,-.6329,0;5.6733,-1.5457,0;10.2377,-3.587,0;10.646,-2.6741,0;6.9945,-1.0411,0;6.5862,-1.954,0;9.3248,-3.1787,0;9.7331,-2.2658,0;7.9073,-1.4494,0;7.4991,-2.3622,0;8.412,-2.7705,0;8.8202,-1.8576,0;2.4418,4.6314,0;
Duplicates	ChEBI188571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188571.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188571.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188571.sdf