CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189173_s0 (103424)

Formula C₂₄H₄₈O₆

MW 432.64

InChIKey DUUKZBGYNMHUHO-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 27

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.83

logP 4.5218

PSA 96.22

MR 123.337

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.29978

PM7_Total_Energy_ev -5369.76347

PM7_Electronic_Energy_ev -40992.37673

PM7_Dipole_Debye 4.90308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.449

PM7_LUMO_Energy_ev 1.047

PM7_COSMO_Area_square_ang 572.1

PM7_COSMO_Volue_cubic_ang 598.98

PM7_Electron_Affinity_ev -1.047

PM7_Ionization_Energy_ev 10.449

PM7_Energy_Gap_ev 11.496

PM7_Global_Hardness_ev 5.748

PM7_Global_Softness_ev 0.17397355601948503

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -1.437

PM7_Electrophilicity_ev 1.9223556889352817

OPENEYE_Name [(2~{S})-3-[(2~{S})-2,3-dihydroxypropoxy]-2-hydroxy-propyl] octadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OCC(COCC(CO)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC[C@H](CO)O)O

InChI 1/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h22-23,25-27H,2-21H2,1H3

InChI_3D 1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h22-23,25-27H,2-21H2,1H3/t22-,23-/m0/s1

AuxInfo 1/0/N:2,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,3,19,21,22,20,23,24,1,26,27,28,25,30,29/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;;;;s19s21;s20s22;d1;s19;s23;s24;s1s20;s21s22;s2;s2;s2;s3;s3;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;s24;s26;s27;s28;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;3,6.9282,0;0,1.7321,0;2,5.1962,0;1,3.4641,0;2.5,6.0622,0;.5,2.5981,0;1,0,0;3.5,7.7942,0;3.366,5.5622,0;-.366,3.0981,0;-.5,.866,0;1.5,4.3301,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;2.567,7.1782,0;3.433,6.6782,0;.433,1.4821,0;-.433,1.9821,0;2.433,4.9462,0;1.567,5.4462,0;.567,3.7141,0;1.433,3.2141,0;2.067,6.3122,0;.933,2.3481,0;3.25,8.2272,0;3.799,5.8122,0;-.799,2.8481,0;

Duplicates ChEBI189173_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189173_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189173_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189173_s0.sdf

Formula	C₂₄H₄₈O₆
MW	432.64
InChIKey	DUUKZBGYNMHUHO-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	27
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.83
logP	4.5218
PSA	96.22
MR	123.337
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.29978
PM7_Total_Energy_ev	-5369.76347
PM7_Electronic_Energy_ev	-40992.37673
PM7_Dipole_Debye	4.90308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.449
PM7_LUMO_Energy_ev	1.047
PM7_COSMO_Area_square_ang	572.1
PM7_COSMO_Volue_cubic_ang	598.98
PM7_Electron_Affinity_ev	-1.047
PM7_Ionization_Energy_ev	10.449
PM7_Energy_Gap_ev	11.496
PM7_Global_Hardness_ev	5.748
PM7_Global_Softness_ev	0.17397355601948503
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-1.437
PM7_Electrophilicity_ev	1.9223556889352817
OPENEYE_Name	[(2~{S})-3-[(2~{S})-2,3-dihydroxypropoxy]-2-hydroxy-propyl] octadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OCC(COCC(CO)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC[C@H](CO)O)O
InChI	1/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h22-23,25-27H,2-21H2,1H3
InChI_3D	1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h22-23,25-27H,2-21H2,1H3/t22-,23-/m0/s1
AuxInfo	1/0/N:2,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,3,19,21,22,20,23,24,1,26,27,28,25,30,29/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;;;;s19s21;s20s22;d1;s19;s23;s24;s1s20;s21s22;s2;s2;s2;s3;s3;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;s24;s26;s27;s28;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;3,6.9282,0;0,1.7321,0;2,5.1962,0;1,3.4641,0;2.5,6.0622,0;.5,2.5981,0;1,0,0;3.5,7.7942,0;3.366,5.5622,0;-.366,3.0981,0;-.5,.866,0;1.5,4.3301,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;2.567,7.1782,0;3.433,6.6782,0;.433,1.4821,0;-.433,1.9821,0;2.433,4.9462,0;1.567,5.4462,0;.567,3.7141,0;1.433,3.2141,0;2.067,6.3122,0;.933,2.3481,0;3.25,8.2272,0;3.799,5.8122,0;-.799,2.8481,0;
Duplicates	ChEBI189173_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189173_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189173_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189173_s0.sdf