CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178272 (94404)

Formula C₃₉H₆₄O₅

MW 612.93

InChIKey LZSJCSQKHQTZID-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 0

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 -253.51322

PM7_Total_Energy_ev -7131.11375

PM7_Electronic_Energy_ev -87963.75465

PM7_Dipole_Debye 2.29415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev 0.826

PM7_COSMO_Area_square_ang 611.18

PM7_COSMO_Volue_cubic_ang 913.4

PM7_Electron_Affinity_ev -0.826

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 10.27

PM7_Global_Hardness_ev 5.135

PM7_Global_Softness_ev 0.19474196689386564

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.28375

PM7_Electrophilicity_ev 1.8079338851022395

OPENEYE_Name [2-hydroxy-3-[(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(COC(=O)CCCCC=CCC=CCC=CCCCCC)O

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

InChI 1/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(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)43-35-37(40)36-44-39(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-

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/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(38,39)(41,42)(43,44)/rA:108nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s13s37;s14s38;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:;-10,17.3205,0;-.5,-.866,0;-9.5,18.1865,0;-1,1.7321,0;-9,15.5885,0;-2.5,-.866,0;-7.5,18.1865,0;-.5,2.5981,0;-9.5,14.7224,0;-3,-1.7321,0;-7,19.0526,0;-3,6.9282,0;-7,10.3923,0;-.5,-6.0622,0;-2,19.0526,0;-.5,.866,0;-9.5,16.4545,0;-1.5,-.866,0;-8.5,18.1865,0;-1,3.4641,0;-9,13.8564,0;-2.5,-2.5981,0;-6,19.0526,0;-2.5,6.0622,0;-7.5,11.2583,0;-1,-5.1962,0;-3,19.0526,0;-1.5,4.3301,0;-8.5,12.9904,0;-2,-3.4641,0;-5,19.0526,0;-2,5.1962,0;-8,12.1244,0;-1.5,-4.3301,0;-4,19.0526,0;-4.5,7.7942,0;-5.5,9.5263,0;-5,8.6603,0;-2.5,7.7942,0;-7.5,9.5263,0;-5.866,8.1603,0;-4,6.9282,0;-6,10.3923,0;.5,0,0;-10.5,17.3205,0;-.25,-1.299,0;-9.75,18.6196,0;-1.5,1.7321,0;-8.5,15.5885,0;-2.75,-.433,0;-7.25,17.7535,0;0,2.5981,0;-10,14.7224,0;-3.5,-1.7321,0;-7.25,19.4856,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-2,18.5526,0;-2,19.5526,0;-1.5,19.0526,0;-.933,.616,0;-.067,1.116,0;-9.067,16.7045,0;-9.933,16.2045,0;-1.5,-.366,0;-1.5,-1.366,0;-8.5,17.6865,0;-8.5,18.6865,0;-1.433,3.2141,0;-.567,3.7141,0;-8.567,14.1064,0;-9.433,13.6064,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-6,18.5526,0;-6,19.5526,0;-2.067,6.3122,0;-2.933,5.8122,0;-7.933,11.0083,0;-7.067,11.5083,0;-1.433,-5.4462,0;-.567,-4.9462,0;-3,19.5526,0;-3,18.5526,0;-1.933,4.0801,0;-1.067,4.5801,0;-8.067,13.2404,0;-8.933,12.7404,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-5,18.5526,0;-5,19.5526,0;-1.567,5.4462,0;-2.433,4.9462,0;-8.433,11.8744,0;-7.567,12.3744,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-4,19.5526,0;-4,18.5526,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.933,9.2763,0;-5.067,9.7763,0;-4.567,8.9103,0;-5.866,7.6603,0;

Duplicates ChEBI178272

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178272.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178272.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178272.sdf

Formula	C₃₉H₆₄O₅
MW	612.93
InChIKey	LZSJCSQKHQTZID-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	0
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	-253.51322
PM7_Total_Energy_ev	-7131.11375
PM7_Electronic_Energy_ev	-87963.75465
PM7_Dipole_Debye	2.29415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	0.826
PM7_COSMO_Area_square_ang	611.18
PM7_COSMO_Volue_cubic_ang	913.4
PM7_Electron_Affinity_ev	-0.826
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	10.27
PM7_Global_Hardness_ev	5.135
PM7_Global_Softness_ev	0.19474196689386564
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.28375
PM7_Electrophilicity_ev	1.8079338851022395
OPENEYE_Name	[2-hydroxy-3-[(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(COC(=O)CCCCC=CCC=CCC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=C/CCCCC(=O)OC[C@@H](COC(=O)CCCC/C=CC/C=C/C/C=CCCCCC)O
InChI	1/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(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)43-35-37(40)36-44-39(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-
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/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(38,39)(41,42)(43,44)/rA:108nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s13s37;s14s38;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:;-10,17.3205,0;-.5,-.866,0;-9.5,18.1865,0;-1,1.7321,0;-9,15.5885,0;-2.5,-.866,0;-7.5,18.1865,0;-.5,2.5981,0;-9.5,14.7224,0;-3,-1.7321,0;-7,19.0526,0;-3,6.9282,0;-7,10.3923,0;-.5,-6.0622,0;-2,19.0526,0;-.5,.866,0;-9.5,16.4545,0;-1.5,-.866,0;-8.5,18.1865,0;-1,3.4641,0;-9,13.8564,0;-2.5,-2.5981,0;-6,19.0526,0;-2.5,6.0622,0;-7.5,11.2583,0;-1,-5.1962,0;-3,19.0526,0;-1.5,4.3301,0;-8.5,12.9904,0;-2,-3.4641,0;-5,19.0526,0;-2,5.1962,0;-8,12.1244,0;-1.5,-4.3301,0;-4,19.0526,0;-4.5,7.7942,0;-5.5,9.5263,0;-5,8.6603,0;-2.5,7.7942,0;-7.5,9.5263,0;-5.866,8.1603,0;-4,6.9282,0;-6,10.3923,0;.5,0,0;-10.5,17.3205,0;-.25,-1.299,0;-9.75,18.6196,0;-1.5,1.7321,0;-8.5,15.5885,0;-2.75,-.433,0;-7.25,17.7535,0;0,2.5981,0;-10,14.7224,0;-3.5,-1.7321,0;-7.25,19.4856,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-2,18.5526,0;-2,19.5526,0;-1.5,19.0526,0;-.933,.616,0;-.067,1.116,0;-9.067,16.7045,0;-9.933,16.2045,0;-1.5,-.366,0;-1.5,-1.366,0;-8.5,17.6865,0;-8.5,18.6865,0;-1.433,3.2141,0;-.567,3.7141,0;-8.567,14.1064,0;-9.433,13.6064,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-6,18.5526,0;-6,19.5526,0;-2.067,6.3122,0;-2.933,5.8122,0;-7.933,11.0083,0;-7.067,11.5083,0;-1.433,-5.4462,0;-.567,-4.9462,0;-3,19.5526,0;-3,18.5526,0;-1.933,4.0801,0;-1.067,4.5801,0;-8.067,13.2404,0;-8.933,12.7404,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-5,18.5526,0;-5,19.5526,0;-1.567,5.4462,0;-2.433,4.9462,0;-8.433,11.8744,0;-7.567,12.3744,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-4,19.5526,0;-4,18.5526,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.933,9.2763,0;-5.067,9.7763,0;-4.567,8.9103,0;-5.866,7.6603,0;
Duplicates	ChEBI178272
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178272.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178272.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178272.sdf