CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183612 (98417)

Formula C₂₆H₄₈O₆

MW 456.66

InChIKey ZHSKWVYVCJTAJW-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 25

Unbranched_Chain 15

Chiral_Centers 2

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 7.84

logP 6.9761

PSA 89.9

MR 131.438

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.29575

PM7_Total_Energy_ev -5617.1506

PM7_Electronic_Energy_ev -47289.50873

PM7_Dipole_Debye 3.38606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.821

PM7_LUMO_Energy_ev 0.691

PM7_COSMO_Area_square_ang 584.91

PM7_COSMO_Volue_cubic_ang 634.08

PM7_Electron_Affinity_ev -0.691

PM7_Ionization_Energy_ev 10.821

PM7_Energy_Gap_ev 11.512

PM7_Global_Hardness_ev 5.756

PM7_Global_Softness_ev 0.17373175816539263

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.439

PM7_Electrophilicity_ev 2.228476806810285

OPENEYE_Name (3~{R},7~{R})-3,7-diacetoxydocosanoic acid

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

Canonical_SMILES CCCCCCCCCCCCCCC[C@@H](OC(=O)C)CCC[C@@H](OC(=O)C)CC(=O)O

InChI 1/C26H48O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(31-22(2)27)19-17-20-25(21-26(29)30)32-23(3)28/h24-25H,4-21H2,1-3H3,(H,29,30)/f/h29H

InChI_3D 1S/C26H48O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(31-22(2)27)19-17-20-25(21-26(29)30)32-23(3)28/h24-25H,4-21H2,1-3H3,(H,29,30)/t24-,25-/m1/s1

AuxInfo 1/1/N:6,5,4,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,23,7,2,1,26,25,3,28,27,29,30,32,31/E:(29,30)/F:6,5,4,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,23,7,2,1,26,25,3,28,27,30,29,32,31/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s3;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;;s20;s21;s21;s7s23;s22s24;d1;d2;d3;s3;s1s25;s2s26;s4;s4;s4;s5;s5;s5;s6;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s30;/rC:;3.4641,-2,0;-1.7321,2.7321,0;-.5,-.866,0;2.9641,-2.866,0;16.4545,-7.7679,0;-.866,2.2321,0;15.5885,-7.2679,0;14.7224,-6.7679,0;13.8564,-6.2679,0;12.9904,-5.7679,0;12.1244,-5.2679,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.268,0;6.0622,-1.768,0;5.1962,-1.268,0;1.7321,.7321,0;4.3301,-.7679,0;.866,1.2321,0;2.5981,.2321,0;0,1.7321,0;3.4641,-.2679,0;1,0,0;4.4641,-2,0;-1.7321,3.7321,0;-2.5981,2.2321,0;-.5,.866,0;2.9641,-1.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.3971,-3.116,0;2.5311,-2.616,0;2.7141,-3.299,0;16.7045,-7.3349,0;16.2045,-8.201,0;16.8875,-8.0179,0;-.616,2.6651,0;-1.116,1.799,0;15.3385,-7.701,0;15.8385,-6.8349,0;14.4724,-7.201,0;14.9724,-6.3349,0;13.6064,-6.701,0;14.1064,-5.8349,0;12.7404,-6.201,0;13.2404,-5.3349,0;11.8744,-5.701,0;12.3744,-4.8349,0;11.0083,-5.201,0;11.5083,-4.3349,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;1.9821,1.1651,0;1.4821,.299,0;4.0801,-1.201,0;4.5801,-.3349,0;.616,.799,0;1.116,1.6651,0;2.8481,.6651,0;2.3481,-.201,0;.25,2.1651,0;3.7141,.1651,0;-3.0311,2.4821,0;

Duplicates ChEBI183612

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183612.sdf

Formula	C₂₆H₄₈O₆
MW	456.66
InChIKey	ZHSKWVYVCJTAJW-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	25
Unbranched_Chain	15
Chiral_Centers	2
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	7.84
logP	6.9761
PSA	89.9
MR	131.438
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.29575
PM7_Total_Energy_ev	-5617.1506
PM7_Electronic_Energy_ev	-47289.50873
PM7_Dipole_Debye	3.38606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.821
PM7_LUMO_Energy_ev	0.691
PM7_COSMO_Area_square_ang	584.91
PM7_COSMO_Volue_cubic_ang	634.08
PM7_Electron_Affinity_ev	-0.691
PM7_Ionization_Energy_ev	10.821
PM7_Energy_Gap_ev	11.512
PM7_Global_Hardness_ev	5.756
PM7_Global_Softness_ev	0.17373175816539263
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.439
PM7_Electrophilicity_ev	2.228476806810285
OPENEYE_Name	(3~{R},7~{R})-3,7-diacetoxydocosanoic acid
SMILES	C(=O)(C)OC(CC(=O)O)CCCC(CCCCCCCCCCCCCCC)OC(=O)C
Canonical_SMILES	CCCCCCCCCCCCCCC[C@@H](OC(=O)C)CCC[C@@H](OC(=O)C)CC(=O)O
InChI	1/C26H48O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(31-22(2)27)19-17-20-25(21-26(29)30)32-23(3)28/h24-25H,4-21H2,1-3H3,(H,29,30)/f/h29H
InChI_3D	1S/C26H48O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(31-22(2)27)19-17-20-25(21-26(29)30)32-23(3)28/h24-25H,4-21H2,1-3H3,(H,29,30)/t24-,25-/m1/s1
AuxInfo	1/1/N:6,5,4,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,23,7,2,1,26,25,3,28,27,29,30,32,31/E:(29,30)/F:6,5,4,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,23,7,2,1,26,25,3,28,27,30,29,32,31/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s3;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;;s20;s21;s21;s7s23;s22s24;d1;d2;d3;s3;s1s25;s2s26;s4;s4;s4;s5;s5;s5;s6;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s30;/rC:;3.4641,-2,0;-1.7321,2.7321,0;-.5,-.866,0;2.9641,-2.866,0;16.4545,-7.7679,0;-.866,2.2321,0;15.5885,-7.2679,0;14.7224,-6.7679,0;13.8564,-6.2679,0;12.9904,-5.7679,0;12.1244,-5.2679,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.268,0;6.0622,-1.768,0;5.1962,-1.268,0;1.7321,.7321,0;4.3301,-.7679,0;.866,1.2321,0;2.5981,.2321,0;0,1.7321,0;3.4641,-.2679,0;1,0,0;4.4641,-2,0;-1.7321,3.7321,0;-2.5981,2.2321,0;-.5,.866,0;2.9641,-1.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.3971,-3.116,0;2.5311,-2.616,0;2.7141,-3.299,0;16.7045,-7.3349,0;16.2045,-8.201,0;16.8875,-8.0179,0;-.616,2.6651,0;-1.116,1.799,0;15.3385,-7.701,0;15.8385,-6.8349,0;14.4724,-7.201,0;14.9724,-6.3349,0;13.6064,-6.701,0;14.1064,-5.8349,0;12.7404,-6.201,0;13.2404,-5.3349,0;11.8744,-5.701,0;12.3744,-4.8349,0;11.0083,-5.201,0;11.5083,-4.3349,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;1.9821,1.1651,0;1.4821,.299,0;4.0801,-1.201,0;4.5801,-.3349,0;.616,.799,0;1.116,1.6651,0;2.8481,.6651,0;2.3481,-.201,0;.25,2.1651,0;3.7141,.1651,0;-3.0311,2.4821,0;
Duplicates	ChEBI183612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183612.sdf