CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178267 (94399)

Formula C₃₉H₆₄O₅

MW 612.93

InChIKey VJQIPMXNHWLHEJ-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 21

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 -248.30656

PM7_Total_Energy_ev -7130.96085

PM7_Electronic_Energy_ev -85070.33386

PM7_Dipole_Debye 4.22311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev 0.734

PM7_COSMO_Area_square_ang 646.99

PM7_COSMO_Volue_cubic_ang 924.29

PM7_Electron_Affinity_ev -0.734

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 10.386

PM7_Global_Hardness_ev 5.193

PM7_Global_Softness_ev 0.19256691700365877

PM7_Chemical_Potential_ev -4.459

PM7_Electronigativity_ev 4.459

PM7_Back_Donation_Energy_ev -1.29825

PM7_Electrophilicity_ev 1.9143732909686115

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCC)CO

InChI 1/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,22,24,28,30,37,40H,3-9,14-15,18,21,23,25-27,29,31-36H2,1-2H3

InChI_3D 1S/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,22,24,28,30,37,40H,3-9,14-15,18,21,23,25-27,29,31-36H2,1-2H3/b12-10-,13-11-,17-16-,20-19-,24-22-,30-28-/t37-/m0/s1

AuxInfo 1/0/N:16,15,28,27,33,30,29,23,22,11,10,12,8,24,20,6,4,18,2,1,17,3,31,5,34,19,36,7,35,9,32,21,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s14s21;s15;s16;s22;s23s27;s24;s25;s28s29;s31;s32;s34s35;;;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-4,3.4641,0;2,-5.1962,0;4.8923,11.7942,0;4.0263,12.2942,0;-2.9019,8.2942,0;-5.5,6.0622,0;8.3564,13.7942,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-4.5,4.3301,0;2.5,-6.0622,0;5.7583,12.2942,0;3.1603,11.7942,0;-2.0359,8.7942,0;-5,5.1962,0;7.4904,13.2942,0;4,-8.6603,0;3,-6.9282,0;6.6244,12.7942,0;2.2942,11.2942,0;-1.1699,9.2942,0;3.5,-7.7942,0;1.4282,10.7942,0;-.3038,9.7942,0;.5622,10.2942,0;-6.366,7.2942,0;-4.634,8.2942,0;-5.5,7.7942,0;-2.9019,7.2942,0;-6.5,6.0622,0;-7.232,6.7942,0;-3.768,8.7942,0;-5,6.9282,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-2.75,3.8971,0;.75,-5.6292,0;-4.25,3.0311,0;2.25,-4.7631,0;4.8923,11.2942,0;4.0263,12.7942,0;8.1064,14.2272,0;8.6064,13.3612,0;8.7894,14.0442,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;5.5083,12.7272,0;6.0083,11.8612,0;2.9103,12.2272,0;3.4103,11.3612,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-5.433,4.9462,0;-4.567,5.4462,0;7.7404,12.8612,0;7.2404,13.7272,0;4.433,-8.4103,0;3.567,-8.9103,0;2.567,-7.1782,0;3.433,-6.6782,0;6.3744,13.2272,0;6.8744,12.3612,0;2.0442,11.7272,0;2.5442,10.8612,0;-.9199,8.8612,0;-1.4199,9.7272,0;3.933,-7.5442,0;3.067,-8.0442,0;1.1782,11.2272,0;1.6782,10.3612,0;-.0538,9.3612,0;-.5538,10.2272,0;.3122,10.7272,0;.8122,9.8612,0;-6.616,7.7272,0;-6.116,6.8612,0;-4.384,7.8612,0;-4.884,8.7272,0;-5.75,8.2272,0;-7.6651,7.0442,0;

Duplicates ChEBI178267

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178267.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178267.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178267.sdf

Formula	C₃₉H₆₄O₅
MW	612.93
InChIKey	VJQIPMXNHWLHEJ-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	21
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	-248.30656
PM7_Total_Energy_ev	-7130.96085
PM7_Electronic_Energy_ev	-85070.33386
PM7_Dipole_Debye	4.22311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	0.734
PM7_COSMO_Area_square_ang	646.99
PM7_COSMO_Volue_cubic_ang	924.29
PM7_Electron_Affinity_ev	-0.734
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	10.386
PM7_Global_Hardness_ev	5.193
PM7_Global_Softness_ev	0.19256691700365877
PM7_Chemical_Potential_ev	-4.459
PM7_Electronigativity_ev	4.459
PM7_Back_Donation_Energy_ev	-1.29825
PM7_Electrophilicity_ev	1.9143732909686115
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCC)CO
InChI	1/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,22,24,28,30,37,40H,3-9,14-15,18,21,23,25-27,29,31-36H2,1-2H3
InChI_3D	1S/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h10-13,16-17,19-20,22,24,28,30,37,40H,3-9,14-15,18,21,23,25-27,29,31-36H2,1-2H3/b12-10-,13-11-,17-16-,20-19-,24-22-,30-28-/t37-/m0/s1
AuxInfo	1/0/N:16,15,28,27,33,30,29,23,22,11,10,12,8,24,20,6,4,18,2,1,17,3,31,5,34,19,36,7,35,9,32,21,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s14s21;s15;s16;s22;s23s27;s24;s25;s28s29;s31;s32;s34s35;;;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-4,3.4641,0;2,-5.1962,0;4.8923,11.7942,0;4.0263,12.2942,0;-2.9019,8.2942,0;-5.5,6.0622,0;8.3564,13.7942,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-4.5,4.3301,0;2.5,-6.0622,0;5.7583,12.2942,0;3.1603,11.7942,0;-2.0359,8.7942,0;-5,5.1962,0;7.4904,13.2942,0;4,-8.6603,0;3,-6.9282,0;6.6244,12.7942,0;2.2942,11.2942,0;-1.1699,9.2942,0;3.5,-7.7942,0;1.4282,10.7942,0;-.3038,9.7942,0;.5622,10.2942,0;-6.366,7.2942,0;-4.634,8.2942,0;-5.5,7.7942,0;-2.9019,7.2942,0;-6.5,6.0622,0;-7.232,6.7942,0;-3.768,8.7942,0;-5,6.9282,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-2.75,3.8971,0;.75,-5.6292,0;-4.25,3.0311,0;2.25,-4.7631,0;4.8923,11.2942,0;4.0263,12.7942,0;8.1064,14.2272,0;8.6064,13.3612,0;8.7894,14.0442,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;5.5083,12.7272,0;6.0083,11.8612,0;2.9103,12.2272,0;3.4103,11.3612,0;-1.7859,8.3612,0;-2.2859,9.2272,0;-5.433,4.9462,0;-4.567,5.4462,0;7.7404,12.8612,0;7.2404,13.7272,0;4.433,-8.4103,0;3.567,-8.9103,0;2.567,-7.1782,0;3.433,-6.6782,0;6.3744,13.2272,0;6.8744,12.3612,0;2.0442,11.7272,0;2.5442,10.8612,0;-.9199,8.8612,0;-1.4199,9.7272,0;3.933,-7.5442,0;3.067,-8.0442,0;1.1782,11.2272,0;1.6782,10.3612,0;-.0538,9.3612,0;-.5538,10.2272,0;.3122,10.7272,0;.8122,9.8612,0;-6.616,7.7272,0;-6.116,6.8612,0;-4.384,7.8612,0;-4.884,8.7272,0;-5.75,8.2272,0;-7.6651,7.0442,0;
Duplicates	ChEBI178267
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178267.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178267.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178267.sdf