CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34111 (10681)

Formula C₃₅H₆₆O₄

MW 550.9

InChIKey JIVLVDABBQIAOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 11.93

logP 10.7693

PSA 55.76

MR 172.943

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.44317

PM7_Total_Energy_ev -6373.37442

PM7_Electronic_Energy_ev -74845.8909

PM7_Dipole_Debye 4.93365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev 1.218

PM7_COSMO_Area_square_ang 606.34

PM7_COSMO_Volue_cubic_ang 841.98

PM7_Electron_Affinity_ev -1.218

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 10.153

PM7_Global_Hardness_ev 5.0765

PM7_Global_Softness_ev 0.19698611247907022

PM7_Chemical_Potential_ev -3.8585

PM7_Electronigativity_ev 3.8585

PM7_Back_Donation_Energy_ev -1.269125

PM7_Electrophilicity_ev 1.4663668127647

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-tetradec-1-enoxy]ethyl] (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OC(CO)COC=CCCCCCCCCCCCC

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

InChI 1/C35H66O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(37)39-34(32-36)33-38-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,29,31,34,36H,3-16,19-28,30,32-33H2,1-2H3

InChI_3D 1S/C35H66O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(37)39-34(32-36)33-38-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,29,31,34,36H,3-16,19-28,30,32-33H2,1-2H3/b18-17-,31-29-/t34-/m0/s1

AuxInfo 1/0/N:6,7,12,13,18,19,24,25,27,29,21,31,15,32,9,30,2,1,8,14,28,20,22,26,16,23,10,17,3,11,4,33,34,35,5,37,36,38,39/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21s24;s22;s25;s28;s29;s30s31;;;s33s34;d5;s33;s4s34;s5s35;s1;s2;s3;s4;s6;s6;s6;s7;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s37;/rC:;-.5,-.866,0;-8.0981,5.2942,0;-7.232,5.7942,0;-4,6.9282,0;3.5,-7.7942,0;-8.0981,-6.7058,0;-.5,.866,0;0,-1.7321,0;-8.0981,4.2942,0;-3.5,6.0622,0;3,-6.9282,0;-8.0981,-5.7058,0;-1,1.7321,0;.5,-2.5981,0;-8.0981,3.2942,0;-3,5.1962,0;2.5,-6.0622,0;-8.0981,-4.7058,0;-1.5,2.5981,0;1,-3.4641,0;-8.0981,2.2942,0;-2.5,4.3301,0;2,-5.1962,0;-8.0981,-3.7058,0;-2,3.4641,0;1.5,-4.3301,0;-8.0981,1.2942,0;-8.0981,-2.7058,0;-8.0981,.2942,0;-8.0981,-1.7058,0;-8.0981,-.7058,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-3.5,7.7942,0;-3.7679,8.7942,0;-7.232,6.7942,0;-5,6.9282,0;.5,0,0;-1,-.866,0;-8.5311,5.5442,0;-6.799,5.5442,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;-8.5981,-6.7058,0;-7.5981,-6.7058,0;-8.0981,-7.2058,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-8.5981,4.2942,0;-7.5981,4.2942,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-7.5981,-5.7058,0;-8.5981,-5.7058,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-8.5981,3.2942,0;-7.5981,3.2942,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-7.5981,-4.7058,0;-8.5981,-4.7058,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-8.5981,2.2942,0;-7.5981,2.2942,0;-2.067,4.5801,0;-2.933,4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;-7.5981,-3.7058,0;-8.5981,-3.7058,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-8.5981,1.2942,0;-7.5981,1.2942,0;-7.5981,-2.7058,0;-8.5981,-2.7058,0;-8.5981,.2942,0;-7.5981,.2942,0;-7.5981,-1.7058,0;-8.5981,-1.7058,0;-8.5981,-.7058,0;-7.5981,-.7058,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-3.7679,9.2942,0;

Duplicates ChEBI34111

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34111.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34111.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34111.sdf

Formula	C₃₅H₆₆O₄
MW	550.9
InChIKey	JIVLVDABBQIAOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	11.93
logP	10.7693
PSA	55.76
MR	172.943
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.44317
PM7_Total_Energy_ev	-6373.37442
PM7_Electronic_Energy_ev	-74845.8909
PM7_Dipole_Debye	4.93365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	1.218
PM7_COSMO_Area_square_ang	606.34
PM7_COSMO_Volue_cubic_ang	841.98
PM7_Electron_Affinity_ev	-1.218
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	10.153
PM7_Global_Hardness_ev	5.0765
PM7_Global_Softness_ev	0.19698611247907022
PM7_Chemical_Potential_ev	-3.8585
PM7_Electronigativity_ev	3.8585
PM7_Back_Donation_Energy_ev	-1.269125
PM7_Electrophilicity_ev	1.4663668127647
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-tetradec-1-enoxy]ethyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OC(CO)COC=CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO
InChI	1/C35H66O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(37)39-34(32-36)33-38-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,29,31,34,36H,3-16,19-28,30,32-33H2,1-2H3
InChI_3D	1S/C35H66O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(37)39-34(32-36)33-38-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,29,31,34,36H,3-16,19-28,30,32-33H2,1-2H3/b18-17-,31-29-/t34-/m0/s1
AuxInfo	1/0/N:6,7,12,13,18,19,24,25,27,29,21,31,15,32,9,30,2,1,8,14,28,20,22,26,16,23,10,17,3,11,4,33,34,35,5,37,36,38,39/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21s24;s22;s25;s28;s29;s30s31;;;s33s34;d5;s33;s4s34;s5s35;s1;s2;s3;s4;s6;s6;s6;s7;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s37;/rC:;-.5,-.866,0;-8.0981,5.2942,0;-7.232,5.7942,0;-4,6.9282,0;3.5,-7.7942,0;-8.0981,-6.7058,0;-.5,.866,0;0,-1.7321,0;-8.0981,4.2942,0;-3.5,6.0622,0;3,-6.9282,0;-8.0981,-5.7058,0;-1,1.7321,0;.5,-2.5981,0;-8.0981,3.2942,0;-3,5.1962,0;2.5,-6.0622,0;-8.0981,-4.7058,0;-1.5,2.5981,0;1,-3.4641,0;-8.0981,2.2942,0;-2.5,4.3301,0;2,-5.1962,0;-8.0981,-3.7058,0;-2,3.4641,0;1.5,-4.3301,0;-8.0981,1.2942,0;-8.0981,-2.7058,0;-8.0981,.2942,0;-8.0981,-1.7058,0;-8.0981,-.7058,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-3.5,7.7942,0;-3.7679,8.7942,0;-7.232,6.7942,0;-5,6.9282,0;.5,0,0;-1,-.866,0;-8.5311,5.5442,0;-6.799,5.5442,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;-8.5981,-6.7058,0;-7.5981,-6.7058,0;-8.0981,-7.2058,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-8.5981,4.2942,0;-7.5981,4.2942,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-7.5981,-5.7058,0;-8.5981,-5.7058,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-8.5981,3.2942,0;-7.5981,3.2942,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-7.5981,-4.7058,0;-8.5981,-4.7058,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-8.5981,2.2942,0;-7.5981,2.2942,0;-2.067,4.5801,0;-2.933,4.0801,0;1.567,-5.4462,0;2.433,-4.9462,0;-7.5981,-3.7058,0;-8.5981,-3.7058,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-8.5981,1.2942,0;-7.5981,1.2942,0;-7.5981,-2.7058,0;-8.5981,-2.7058,0;-8.5981,.2942,0;-7.5981,.2942,0;-7.5981,-1.7058,0;-8.5981,-1.7058,0;-8.5981,-.7058,0;-7.5981,-.7058,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-3.7679,9.2942,0;
Duplicates	ChEBI34111
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34111.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34111.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34111.sdf