CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180815 (96601)

Formula C₂₅H₄₈O₅

MW 428.65

InChIKey GSIKBJFSFMWWJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 25

Unbranched_Chain 11

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 8.05

logP 6.4953

PSA 72.83

MR 126.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.19599

PM7_Total_Energy_ev -5198.166

PM7_Electronic_Energy_ev -49199.54021

PM7_Dipole_Debye 4.4785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.644

PM7_LUMO_Energy_ev 0.881

PM7_COSMO_Area_square_ang 488.04

PM7_COSMO_Volue_cubic_ang 630.23

PM7_Electron_Affinity_ev -0.881

PM7_Ionization_Energy_ev 10.644

PM7_Energy_Gap_ev 11.525

PM7_Global_Hardness_ev 5.7625

PM7_Global_Softness_ev 0.1735357917570499

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.440625

PM7_Electrophilicity_ev 2.067595856832972

OPENEYE_Name [(2~{S})-2-decanoyloxy-3-hydroxy-propyl] dodecanoate

SMILES C(=O)(CCCCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)CO

InChI 1/C25H48O5/c1-3-5-7-9-11-12-14-15-17-19-24(27)29-22-23(21-26)30-25(28)20-18-16-13-10-8-6-4-2/h23,26H,3-22H2,1-2H3

InChI_3D 1S/C25H48O5/c1-3-5-7-9-11-12-14-15-17-19-24(27)29-22-23(21-26)30-25(28)20-18-16-13-10-8-6-4-2/h23,26H,3-22H2,1-2H3/t23-/m0/s1

AuxInfo 1/0/N:4,3,8,7,12,11,16,15,20,19,22,21,18,17,13,14,9,10,5,6,23,24,25,1,2,28,26,27,29,30/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16;s17;s20s21;;;s23s24;d1;d2;s23;s1s24;s2s25;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;s22;s23;s23;s24;s24;s25;s28;/rC:;2.2321,2.5981,0;10.0263,-1.9019,0;-5.5,-9.5263,0;-.5,-.866,0;3.0981,2.0981,0;9.1603,-1.4019,0;-5,-8.6603,0;-1,-1.7321,0;3.9641,1.5981,0;8.2942,-.9019,0;-4.5,-7.7942,0;-1.5,-2.5981,0;4.8301,1.0981,0;7.4282,-.4019,0;-4,-6.9282,0;-2,-3.4641,0;5.6962,.5981,0;6.5622,.0981,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;10.2763,-1.4689,0;9.7763,-2.3349,0;10.4593,-2.1519,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;3.3481,2.5311,0;2.8481,1.6651,0;8.9103,-1.8349,0;9.4103,-.9689,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;4.2141,2.0311,0;3.7141,1.1651,0;8.0442,-1.3349,0;8.5442,-.4689,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;5.0801,1.5311,0;4.5801,.6651,0;7.1782,-.8349,0;7.6782,.0311,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;5.9462,1.0311,0;5.4462,.1651,0;6.3122,-.3349,0;6.8122,.5311,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;

Duplicates ChEBI180815

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180815.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180815.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180815.sdf

Formula	C₂₅H₄₈O₅
MW	428.65
InChIKey	GSIKBJFSFMWWJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	25
Unbranched_Chain	11
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	8.05
logP	6.4953
PSA	72.83
MR	126.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.19599
PM7_Total_Energy_ev	-5198.166
PM7_Electronic_Energy_ev	-49199.54021
PM7_Dipole_Debye	4.4785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.644
PM7_LUMO_Energy_ev	0.881
PM7_COSMO_Area_square_ang	488.04
PM7_COSMO_Volue_cubic_ang	630.23
PM7_Electron_Affinity_ev	-0.881
PM7_Ionization_Energy_ev	10.644
PM7_Energy_Gap_ev	11.525
PM7_Global_Hardness_ev	5.7625
PM7_Global_Softness_ev	0.1735357917570499
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.440625
PM7_Electrophilicity_ev	2.067595856832972
OPENEYE_Name	[(2~{S})-2-decanoyloxy-3-hydroxy-propyl] dodecanoate
SMILES	C(=O)(CCCCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)CO
InChI	1/C25H48O5/c1-3-5-7-9-11-12-14-15-17-19-24(27)29-22-23(21-26)30-25(28)20-18-16-13-10-8-6-4-2/h23,26H,3-22H2,1-2H3
InChI_3D	1S/C25H48O5/c1-3-5-7-9-11-12-14-15-17-19-24(27)29-22-23(21-26)30-25(28)20-18-16-13-10-8-6-4-2/h23,26H,3-22H2,1-2H3/t23-/m0/s1
AuxInfo	1/0/N:4,3,8,7,12,11,16,15,20,19,22,21,18,17,13,14,9,10,5,6,23,24,25,1,2,28,26,27,29,30/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16;s17;s20s21;;;s23s24;d1;d2;s23;s1s24;s2s25;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;s22;s23;s23;s24;s24;s25;s28;/rC:;2.2321,2.5981,0;10.0263,-1.9019,0;-5.5,-9.5263,0;-.5,-.866,0;3.0981,2.0981,0;9.1603,-1.4019,0;-5,-8.6603,0;-1,-1.7321,0;3.9641,1.5981,0;8.2942,-.9019,0;-4.5,-7.7942,0;-1.5,-2.5981,0;4.8301,1.0981,0;7.4282,-.4019,0;-4,-6.9282,0;-2,-3.4641,0;5.6962,.5981,0;6.5622,.0981,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;10.2763,-1.4689,0;9.7763,-2.3349,0;10.4593,-2.1519,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;3.3481,2.5311,0;2.8481,1.6651,0;8.9103,-1.8349,0;9.4103,-.9689,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;4.2141,2.0311,0;3.7141,1.1651,0;8.0442,-1.3349,0;8.5442,-.4689,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;5.0801,1.5311,0;4.5801,.6651,0;7.1782,-.8349,0;7.6782,.0311,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;5.9462,1.0311,0;5.4462,.1651,0;6.3122,-.3349,0;6.8122,.5311,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;
Duplicates	ChEBI180815
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180815.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180815.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180815.sdf