CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180804 (96591)

Formula C₃₂H₆₀O₅

MW 524.82

InChIKey XRIOEAXABJXXOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 31

Unbranched_Chain 14

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 10.45

logP 9.002

PSA 72.83

MR 159.196

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.94509

PM7_Total_Energy_ev -6220.00918

PM7_Electronic_Energy_ev -66955.30249

PM7_Dipole_Debye 1.9675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev 0.965

PM7_COSMO_Area_square_ang 590

PM7_COSMO_Volue_cubic_ang 774.34

PM7_Electron_Affinity_ev -0.965

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 10.565

PM7_Global_Hardness_ev 5.2825

PM7_Global_Softness_ev 0.18930430667297682

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -1.320625

PM7_Electrophilicity_ev 1.7643924514907714

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] pentadecanoate

SMILES C(=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC)CCCC

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

InChI 1/C32H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,30,33H,3-9,11,13-29H2,1-2H3

InChI_3D 1S/C32H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,30,33H,3-9,11,13-29H2,1-2H3/b12-10-/t30-/m0/s1

AuxInfo 1/0/N:6,5,12,11,17,13,21,7,24,1,26,2,28,8,29,14,27,18,25,22,23,19,20,15,16,9,10,30,31,32,3,4,35,33,34,36,37/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s19;s20;s21;s23;s24;s25;s26;s27s28;;;s30s31;d3;d4;s30;s3s31;s4s32;s1;s2;s5;s5;s5;s6;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:;-.5,-.866,0;-8.5,-.866,0;-11.866,-.2321,0;-2,3.4641,0;-11.866,13.7679,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-11.866,.7679,0;-1.5,2.5981,0;-11.866,12.7679,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-11.866,1.7679,0;-11.866,11.7679,0;-3.5,-.866,0;-5.5,-.866,0;-11.866,2.7679,0;-11.866,10.7679,0;-4.5,-.866,0;-11.866,3.7679,0;-11.866,9.7679,0;-11.866,4.7679,0;-11.866,8.7679,0;-11.866,5.7679,0;-11.866,7.7679,0;-11.866,6.7679,0;-12,-1.7321,0;-10,-1.7321,0;-11,-1.7321,0;-9,0,0;-12.7321,-.7321,0;-13,-1.7321,0;-9,-1.7321,0;-11,-.7321,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-12.366,13.7679,0;-11.366,13.7679,0;-11.866,14.2679,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-12.366,.7679,0;-11.366,.7679,0;-1.933,2.3481,0;-1.067,2.8481,0;-11.366,12.7679,0;-12.366,12.7679,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-12.366,1.7679,0;-11.366,1.7679,0;-11.366,11.7679,0;-12.366,11.7679,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-12.366,2.7679,0;-11.366,2.7679,0;-11.366,10.7679,0;-12.366,10.7679,0;-4.5,-1.366,0;-4.5,-.366,0;-12.366,3.7679,0;-11.366,3.7679,0;-11.366,9.7679,0;-12.366,9.7679,0;-12.366,4.7679,0;-11.366,4.7679,0;-11.366,8.7679,0;-12.366,8.7679,0;-12.366,5.7679,0;-11.366,5.7679,0;-11.366,7.7679,0;-12.366,7.7679,0;-12.366,6.7679,0;-11.366,6.7679,0;-12,-2.2321,0;-12,-1.2321,0;-10,-1.2321,0;-10,-2.2321,0;-11,-2.2321,0;-13.25,-2.1651,0;

Duplicates ChEBI180804

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180804.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180804.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180804.sdf

Formula	C₃₂H₆₀O₅
MW	524.82
InChIKey	XRIOEAXABJXXOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	31
Unbranched_Chain	14
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	10.45
logP	9.002
PSA	72.83
MR	159.196
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.94509
PM7_Total_Energy_ev	-6220.00918
PM7_Electronic_Energy_ev	-66955.30249
PM7_Dipole_Debye	1.9675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	0.965
PM7_COSMO_Area_square_ang	590
PM7_COSMO_Volue_cubic_ang	774.34
PM7_Electron_Affinity_ev	-0.965
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	10.565
PM7_Global_Hardness_ev	5.2825
PM7_Global_Softness_ev	0.18930430667297682
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-1.320625
PM7_Electrophilicity_ev	1.7643924514907714
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] pentadecanoate
SMILES	C(=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC)CCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCC)CO
InChI	1/C32H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,30,33H,3-9,11,13-29H2,1-2H3
InChI_3D	1S/C32H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,30,33H,3-9,11,13-29H2,1-2H3/b12-10-/t30-/m0/s1
AuxInfo	1/0/N:6,5,12,11,17,13,21,7,24,1,26,2,28,8,29,14,27,18,25,22,23,19,20,15,16,9,10,30,31,32,3,4,35,33,34,36,37/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7s11;s8;s9;s10;s12;s14;s15;s16;s17;s18s19;s20;s21;s23;s24;s25;s26;s27s28;;;s30s31;d3;d4;s30;s3s31;s4s32;s1;s2;s5;s5;s5;s6;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;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;/rC:;-.5,-.866,0;-8.5,-.866,0;-11.866,-.2321,0;-2,3.4641,0;-11.866,13.7679,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-11.866,.7679,0;-1.5,2.5981,0;-11.866,12.7679,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-11.866,1.7679,0;-11.866,11.7679,0;-3.5,-.866,0;-5.5,-.866,0;-11.866,2.7679,0;-11.866,10.7679,0;-4.5,-.866,0;-11.866,3.7679,0;-11.866,9.7679,0;-11.866,4.7679,0;-11.866,8.7679,0;-11.866,5.7679,0;-11.866,7.7679,0;-11.866,6.7679,0;-12,-1.7321,0;-10,-1.7321,0;-11,-1.7321,0;-9,0,0;-12.7321,-.7321,0;-13,-1.7321,0;-9,-1.7321,0;-11,-.7321,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-12.366,13.7679,0;-11.366,13.7679,0;-11.866,14.2679,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-12.366,.7679,0;-11.366,.7679,0;-1.933,2.3481,0;-1.067,2.8481,0;-11.366,12.7679,0;-12.366,12.7679,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-12.366,1.7679,0;-11.366,1.7679,0;-11.366,11.7679,0;-12.366,11.7679,0;-3.5,-1.366,0;-3.5,-.366,0;-5.5,-.366,0;-5.5,-1.366,0;-12.366,2.7679,0;-11.366,2.7679,0;-11.366,10.7679,0;-12.366,10.7679,0;-4.5,-1.366,0;-4.5,-.366,0;-12.366,3.7679,0;-11.366,3.7679,0;-11.366,9.7679,0;-12.366,9.7679,0;-12.366,4.7679,0;-11.366,4.7679,0;-11.366,8.7679,0;-12.366,8.7679,0;-12.366,5.7679,0;-11.366,5.7679,0;-11.366,7.7679,0;-12.366,7.7679,0;-12.366,6.7679,0;-11.366,6.7679,0;-12,-2.2321,0;-12,-1.2321,0;-10,-1.2321,0;-10,-2.2321,0;-11,-2.2321,0;-13.25,-2.1651,0;
Duplicates	ChEBI180804
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180804.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180804.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180804.sdf