CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178276 (94407)

Formula C₃₉H₆₄O₅

MW 612.93

InChIKey JVRVKOOOXHGJKI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 33

Unbranched_Chain 17

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 2

XLogP3 0

XLogP 10.23

logP 10.6127

PSA 72.83

MR 190.475

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.13084

PM7_Total_Energy_ev -7130.89732

PM7_Electronic_Energy_ev -90071.26747

PM7_Dipole_Debye 4.56208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev 0.788

PM7_COSMO_Area_square_ang 582.37

PM7_COSMO_Volue_cubic_ang 924.49

PM7_Electron_Affinity_ev -0.788

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 10.182

PM7_Global_Hardness_ev 5.091

PM7_Global_Softness_ev 0.19642506383814576

PM7_Chemical_Potential_ev -4.303

PM7_Electronigativity_ev 4.303

PM7_Back_Donation_Energy_ev -1.27275

PM7_Electrophilicity_ev 1.8184844824199569

OPENEYE_Name [(2~{S})-3-hydroxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO

InChI 1/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3

InChI_3D 1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t37-/m0/s1

AuxInfo 1/0/N:15,16,27,28,35,36,31,32,23,24,11,12,7,8,19,20,3,4,1,2,17,18,5,6,9,10,21,22,29,30,33,34,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28s32;;;s37s38;d13;d14;s37;s13s38;s14s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s42;/rC:;2.7942,13.1603,0;-.5,-.866,0;3.6603,12.6603,0;-1,1.7321,0;1.0622,12.1603,0;-2.5,-.866,0;5.3923,13.6603,0;-.5,2.5981,0;.1962,12.6603,0;-3,-1.7321,0;6.2583,13.1603,0;-3,6.9282,0;-4.134,10.1603,0;-.5,-6.0622,0;10.5885,15.6603,0;-.5,.866,0;1.9282,12.6603,0;-1.5,-.866,0;4.5263,13.1603,0;-1,3.4641,0;-.6699,12.1603,0;-2.5,-2.5981,0;7.1244,13.6603,0;-2.5,6.0622,0;-3.2679,10.6603,0;-1,-5.1962,0;9.7224,15.1603,0;-1.5,4.3301,0;-1.5359,11.6603,0;-2,-3.4641,0;7.9904,14.1603,0;-2,5.1962,0;-2.4019,11.1603,0;-1.5,-4.3301,0;8.8564,14.6603,0;-5.5,9.5263,0;-4.5,7.7942,0;-5,8.6603,0;-2.5,7.7942,0;-5,10.6603,0;-6,10.3923,0;-4,6.9282,0;-4.134,9.1603,0;.5,0,0;2.7942,13.6603,0;-.25,-1.299,0;3.6603,12.1603,0;-1.5,1.7321,0;1.0622,11.6603,0;-2.75,-.433,0;5.3923,14.1603,0;0,2.5981,0;.1962,13.1603,0;-3.5,-1.7321,0;6.2583,12.6603,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.3385,16.0933,0;10.8385,15.2272,0;11.0215,15.9103,0;-.933,.616,0;-.067,1.116,0;2.1782,12.2272,0;1.6782,13.0933,0;-1.5,-.366,0;-1.5,-1.366,0;4.2763,13.5933,0;4.7763,12.7272,0;-1.433,3.2141,0;-.567,3.7141,0;-.4199,11.7272,0;-.9199,12.5933,0;-2.067,-2.3481,0;-2.933,-2.8481,0;6.8744,14.0933,0;7.3744,13.2272,0;-2.067,6.3122,0;-2.933,5.8122,0;-3.5179,11.0933,0;-3.0179,10.2272,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.9724,14.7272,0;9.4724,15.5933,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.2859,11.2272,0;-1.7859,12.0933,0;-1.567,-3.2141,0;-2.433,-3.7141,0;7.7404,14.5933,0;8.2404,13.7272,0;-1.567,5.4462,0;-2.433,4.9462,0;-2.6519,11.5933,0;-2.1519,10.7272,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.1064,14.2272,0;8.6064,15.0933,0;-5.933,9.2763,0;-5.067,9.7763,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.433,8.4103,0;-6.5,10.3923,0;

Duplicates ChEBI178276

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178276.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178276.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178276.sdf

Formula	C₃₉H₆₄O₅
MW	612.93
InChIKey	JVRVKOOOXHGJKI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	33
Unbranched_Chain	17
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	2
XLogP3	0
XLogP	10.23
logP	10.6127
PSA	72.83
MR	190.475
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.13084
PM7_Total_Energy_ev	-7130.89732
PM7_Electronic_Energy_ev	-90071.26747
PM7_Dipole_Debye	4.56208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	0.788
PM7_COSMO_Area_square_ang	582.37
PM7_COSMO_Volue_cubic_ang	924.49
PM7_Electron_Affinity_ev	-0.788
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	10.182
PM7_Global_Hardness_ev	5.091
PM7_Global_Softness_ev	0.19642506383814576
PM7_Chemical_Potential_ev	-4.303
PM7_Electronigativity_ev	4.303
PM7_Back_Donation_Energy_ev	-1.27275
PM7_Electrophilicity_ev	1.8184844824199569
OPENEYE_Name	[(2~{S})-3-hydroxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3
InChI_3D	1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,37,40H,3-10,15-16,21-22,27-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t37-/m0/s1
AuxInfo	1/0/N:15,16,27,28,35,36,31,32,23,24,11,12,7,8,19,20,3,4,1,2,17,18,5,6,9,10,21,22,29,30,33,34,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28s32;;;s37s38;d13;d14;s37;s13s38;s14s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s42;/rC:;2.7942,13.1603,0;-.5,-.866,0;3.6603,12.6603,0;-1,1.7321,0;1.0622,12.1603,0;-2.5,-.866,0;5.3923,13.6603,0;-.5,2.5981,0;.1962,12.6603,0;-3,-1.7321,0;6.2583,13.1603,0;-3,6.9282,0;-4.134,10.1603,0;-.5,-6.0622,0;10.5885,15.6603,0;-.5,.866,0;1.9282,12.6603,0;-1.5,-.866,0;4.5263,13.1603,0;-1,3.4641,0;-.6699,12.1603,0;-2.5,-2.5981,0;7.1244,13.6603,0;-2.5,6.0622,0;-3.2679,10.6603,0;-1,-5.1962,0;9.7224,15.1603,0;-1.5,4.3301,0;-1.5359,11.6603,0;-2,-3.4641,0;7.9904,14.1603,0;-2,5.1962,0;-2.4019,11.1603,0;-1.5,-4.3301,0;8.8564,14.6603,0;-5.5,9.5263,0;-4.5,7.7942,0;-5,8.6603,0;-2.5,7.7942,0;-5,10.6603,0;-6,10.3923,0;-4,6.9282,0;-4.134,9.1603,0;.5,0,0;2.7942,13.6603,0;-.25,-1.299,0;3.6603,12.1603,0;-1.5,1.7321,0;1.0622,11.6603,0;-2.75,-.433,0;5.3923,14.1603,0;0,2.5981,0;.1962,13.1603,0;-3.5,-1.7321,0;6.2583,12.6603,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.3385,16.0933,0;10.8385,15.2272,0;11.0215,15.9103,0;-.933,.616,0;-.067,1.116,0;2.1782,12.2272,0;1.6782,13.0933,0;-1.5,-.366,0;-1.5,-1.366,0;4.2763,13.5933,0;4.7763,12.7272,0;-1.433,3.2141,0;-.567,3.7141,0;-.4199,11.7272,0;-.9199,12.5933,0;-2.067,-2.3481,0;-2.933,-2.8481,0;6.8744,14.0933,0;7.3744,13.2272,0;-2.067,6.3122,0;-2.933,5.8122,0;-3.5179,11.0933,0;-3.0179,10.2272,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.9724,14.7272,0;9.4724,15.5933,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.2859,11.2272,0;-1.7859,12.0933,0;-1.567,-3.2141,0;-2.433,-3.7141,0;7.7404,14.5933,0;8.2404,13.7272,0;-1.567,5.4462,0;-2.433,4.9462,0;-2.6519,11.5933,0;-2.1519,10.7272,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.1064,14.2272,0;8.6064,15.0933,0;-5.933,9.2763,0;-5.067,9.7763,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.433,8.4103,0;-6.5,10.3923,0;
Duplicates	ChEBI178276
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178276.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178276.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178276.sdf