CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183139_s0 (97991)

Formula C₂₂H₄₂O₅

MW 386.57

InChIKey OIZUFAJVECZZKT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 22

Unbranched_Chain 7

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 6.35

logP 5.325

PSA 72.83

MR 111.6

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.4182

PM7_Total_Energy_ev -4748.35328

PM7_Electronic_Energy_ev -41755.74749

PM7_Dipole_Debye 3.53462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.621

PM7_LUMO_Energy_ev 0.934

PM7_COSMO_Area_square_ang 459.65

PM7_COSMO_Volue_cubic_ang 556.84

PM7_Electron_Affinity_ev -0.934

PM7_Ionization_Energy_ev 10.621

PM7_Energy_Gap_ev 11.555

PM7_Global_Hardness_ev 5.7775

PM7_Global_Softness_ev 0.17308524448290782

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.444375

PM7_Electrophilicity_ev 2.0302459757680658

OPENEYE_Name [(2~{S})-6-hydroxy-2-octanoyloxy-hexyl] octanoate

SMILES C(=O)(CCCCCCC)OCC(CCCCO)OC(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)CCCCO

InChI 1/C22H42O5/c1-3-5-7-9-11-16-21(24)26-19-20(15-13-14-18-23)27-22(25)17-12-10-8-6-4-2/h20,23H,3-19H2,1-2H3

InChI_3D 1S/C22H42O5/c1-3-5-7-9-11-16-21(24)26-19-20(15-13-14-18-23)27-22(25)17-12-10-8-6-4-2/h20,23H,3-19H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:3,4,7,8,11,12,15,16,13,14,9,10,17,18,19,5,6,20,21,22,1,2,25,23,24,26,27/rA:69cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;;s17;s17;s18;;s19s21;d1;d2;s20;s1s21;s2s22;s3;s3;s3;s4;s4;s4;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;s21;s21;s22;s25;/rC:;.5,4.3301,0;-5.6962,2.134,0;4,10.3923,0;-.5,-.866,0;1,5.1962,0;-4.8301,1.634,0;3.5,9.5263,0;-1.366,-.366,0;1.5,6.0622,0;-3.9641,1.134,0;3,8.6603,0;-2.2321,.134,0;2,6.9282,0;-3.0981,.634,0;2.5,7.7942,0;2.2321,1.5981,0;3.0981,1.0981,0;1.366,2.0981,0;3.9641,.5981,0;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,4.3301,0;4.8301,.0981,0;-.5,.866,0;1,3.4641,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;3.567,10.6423,0;4.433,10.1423,0;4.25,10.8253,0;-.75,-1.299,0;-.067,-1.116,0;.567,5.4462,0;1.433,4.9462,0;-4.5801,2.067,0;-5.0801,1.201,0;3.933,9.2763,0;3.067,9.7763,0;-1.616,-.799,0;-1.116,.067,0;1.067,6.3122,0;1.933,5.8122,0;-3.7141,1.567,0;-4.2141,.701,0;3.433,8.4103,0;2.567,8.9103,0;-2.4821,-.299,0;-1.9821,.567,0;1.567,7.1782,0;2.433,6.6782,0;-2.8481,1.067,0;-3.3481,.201,0;2.933,7.5442,0;2.067,8.0442,0;1.9821,1.1651,0;2.4821,2.0311,0;3.3481,1.5311,0;2.8481,.6651,0;1.116,1.6651,0;1.616,2.5311,0;4.2141,1.0311,0;3.7141,.1651,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;5.2631,.3481,0;

Duplicates ChEBI183139_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183139_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183139_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183139_s0.sdf

Formula	C₂₂H₄₂O₅
MW	386.57
InChIKey	OIZUFAJVECZZKT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	22
Unbranched_Chain	7
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	6.35
logP	5.325
PSA	72.83
MR	111.6
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.4182
PM7_Total_Energy_ev	-4748.35328
PM7_Electronic_Energy_ev	-41755.74749
PM7_Dipole_Debye	3.53462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.621
PM7_LUMO_Energy_ev	0.934
PM7_COSMO_Area_square_ang	459.65
PM7_COSMO_Volue_cubic_ang	556.84
PM7_Electron_Affinity_ev	-0.934
PM7_Ionization_Energy_ev	10.621
PM7_Energy_Gap_ev	11.555
PM7_Global_Hardness_ev	5.7775
PM7_Global_Softness_ev	0.17308524448290782
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.444375
PM7_Electrophilicity_ev	2.0302459757680658
OPENEYE_Name	[(2~{S})-6-hydroxy-2-octanoyloxy-hexyl] octanoate
SMILES	C(=O)(CCCCCCC)OCC(CCCCO)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)CCCCO
InChI	1/C22H42O5/c1-3-5-7-9-11-16-21(24)26-19-20(15-13-14-18-23)27-22(25)17-12-10-8-6-4-2/h20,23H,3-19H2,1-2H3
InChI_3D	1S/C22H42O5/c1-3-5-7-9-11-16-21(24)26-19-20(15-13-14-18-23)27-22(25)17-12-10-8-6-4-2/h20,23H,3-19H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:3,4,7,8,11,12,15,16,13,14,9,10,17,18,19,5,6,20,21,22,1,2,25,23,24,26,27/rA:69cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;;s17;s17;s18;;s19s21;d1;d2;s20;s1s21;s2s22;s3;s3;s3;s4;s4;s4;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;s21;s21;s22;s25;/rC:;.5,4.3301,0;-5.6962,2.134,0;4,10.3923,0;-.5,-.866,0;1,5.1962,0;-4.8301,1.634,0;3.5,9.5263,0;-1.366,-.366,0;1.5,6.0622,0;-3.9641,1.134,0;3,8.6603,0;-2.2321,.134,0;2,6.9282,0;-3.0981,.634,0;2.5,7.7942,0;2.2321,1.5981,0;3.0981,1.0981,0;1.366,2.0981,0;3.9641,.5981,0;0,1.7321,0;.5,2.5981,0;1,0,0;-.5,4.3301,0;4.8301,.0981,0;-.5,.866,0;1,3.4641,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;3.567,10.6423,0;4.433,10.1423,0;4.25,10.8253,0;-.75,-1.299,0;-.067,-1.116,0;.567,5.4462,0;1.433,4.9462,0;-4.5801,2.067,0;-5.0801,1.201,0;3.933,9.2763,0;3.067,9.7763,0;-1.616,-.799,0;-1.116,.067,0;1.067,6.3122,0;1.933,5.8122,0;-3.7141,1.567,0;-4.2141,.701,0;3.433,8.4103,0;2.567,8.9103,0;-2.4821,-.299,0;-1.9821,.567,0;1.567,7.1782,0;2.433,6.6782,0;-2.8481,1.067,0;-3.3481,.201,0;2.933,7.5442,0;2.067,8.0442,0;1.9821,1.1651,0;2.4821,2.0311,0;3.3481,1.5311,0;2.8481,.6651,0;1.116,1.6651,0;1.616,2.5311,0;4.2141,1.0311,0;3.7141,.1651,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;5.2631,.3481,0;
Duplicates	ChEBI183139_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183139_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183139_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183139_s0.sdf