CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187991 (102355)

Formula C₃₄H₆₂O₅

MW 550.86

InChIKey HDAUCJLPCSEZAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 100

Rotat_Bonds 32

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 10.78

logP 9.5582

PSA 72.83

MR 168.336

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.11846

PM7_Total_Energy_ev -6492.22047

PM7_Electronic_Energy_ev -74220.99099

PM7_Dipole_Debye 1.68292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev 0.966

PM7_COSMO_Area_square_ang 580.94

PM7_COSMO_Volue_cubic_ang 821.44

PM7_Electron_Affinity_ev -0.966

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 10.581

PM7_Global_Hardness_ev 5.2905

PM7_Global_Softness_ev 0.18901805122389187

PM7_Chemical_Potential_ev -4.3245

PM7_Electronigativity_ev 4.3245

PM7_Back_Donation_Energy_ev -1.322625

PM7_Electrophilicity_ev 1.767441664303941

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-tridecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO

InChI 1/C34H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,32,35H,3-10,12,14-15,18-31H2,1-2H3

InChI_3D 1S/C34H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,32,35H,3-10,12,14-15,18-31H2,1-2H3/b13-11-,17-16-/t32-/m0/s1

AuxInfo 1/0/N:7,8,14,15,20,21,16,25,10,28,3,30,1,31,9,2,4,11,17,29,22,27,26,23,24,18,19,12,13,32,33,34,5,6,37,35,36,38,39/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s27;s28;s29s30;;;s32s33;d5;d6;s32;s5s33;s6s34;s1;s2;s3;s4;s7;s7;s7;s8;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;s37;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;8.134,-.7679,0;7.5,2.5981,0;2,-5.1962,0;8.134,-12.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.134,-1.7679,0;6.5,2.5981,0;1.5,-4.3301,0;8.134,-11.7679,0;.5,-2.5981,0;1.5,2.5981,0;8.134,-2.7679,0;5.5,2.5981,0;1,-3.4641,0;8.134,-10.7679,0;2.5,2.5981,0;8.134,-3.7679,0;4.5,2.5981,0;8.134,-9.7679,0;3.5,2.5981,0;8.134,-4.7679,0;8.134,-8.7679,0;8.134,-5.7679,0;8.134,-7.7679,0;8.134,-6.7679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;7.268,-.2679,0;8,3.4641,0;9,3.7321,0;9,-.2679,0;8,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;7.634,-12.7679,0;8.634,-12.7679,0;8.134,-13.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;7.634,-1.7679,0;8.634,-1.7679,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;8.634,-11.7679,0;7.634,-11.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;7.634,-2.7679,0;8.634,-2.7679,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;8.634,-10.7679,0;7.634,-10.7679,0;2.5,2.0981,0;2.5,3.0981,0;7.634,-3.7679,0;8.634,-3.7679,0;4.5,3.0981,0;4.5,2.0981,0;8.634,-9.7679,0;7.634,-9.7679,0;3.5,2.0981,0;3.5,3.0981,0;7.634,-4.7679,0;8.634,-4.7679,0;8.634,-8.7679,0;7.634,-8.7679,0;7.634,-5.7679,0;8.634,-5.7679,0;8.634,-7.7679,0;7.634,-7.7679,0;7.634,-6.7679,0;8.634,-6.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;9.433,3.9821,0;

Duplicates ChEBI187991

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187991.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187991.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187991.sdf

Formula	C₃₄H₆₂O₅
MW	550.86
InChIKey	HDAUCJLPCSEZAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	100
Rotat_Bonds	32
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	10.78
logP	9.5582
PSA	72.83
MR	168.336
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.11846
PM7_Total_Energy_ev	-6492.22047
PM7_Electronic_Energy_ev	-74220.99099
PM7_Dipole_Debye	1.68292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	0.966
PM7_COSMO_Area_square_ang	580.94
PM7_COSMO_Volue_cubic_ang	821.44
PM7_Electron_Affinity_ev	-0.966
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	10.581
PM7_Global_Hardness_ev	5.2905
PM7_Global_Softness_ev	0.18901805122389187
PM7_Chemical_Potential_ev	-4.3245
PM7_Electronigativity_ev	4.3245
PM7_Back_Donation_Energy_ev	-1.322625
PM7_Electrophilicity_ev	1.767441664303941
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-tridecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO
InChI	1/C34H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,32,35H,3-10,12,14-15,18-31H2,1-2H3
InChI_3D	1S/C34H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,32,35H,3-10,12,14-15,18-31H2,1-2H3/b13-11-,17-16-/t32-/m0/s1
AuxInfo	1/0/N:7,8,14,15,20,21,16,25,10,28,3,30,1,31,9,2,4,11,17,29,22,27,26,23,24,18,19,12,13,32,33,34,5,6,37,35,36,38,39/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s27;s28;s29s30;;;s32s33;d5;d6;s32;s5s33;s6s34;s1;s2;s3;s4;s7;s7;s7;s8;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;s37;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;8.134,-.7679,0;7.5,2.5981,0;2,-5.1962,0;8.134,-12.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.134,-1.7679,0;6.5,2.5981,0;1.5,-4.3301,0;8.134,-11.7679,0;.5,-2.5981,0;1.5,2.5981,0;8.134,-2.7679,0;5.5,2.5981,0;1,-3.4641,0;8.134,-10.7679,0;2.5,2.5981,0;8.134,-3.7679,0;4.5,2.5981,0;8.134,-9.7679,0;3.5,2.5981,0;8.134,-4.7679,0;8.134,-8.7679,0;8.134,-5.7679,0;8.134,-7.7679,0;8.134,-6.7679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;7.268,-.2679,0;8,3.4641,0;9,3.7321,0;9,-.2679,0;8,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;7.634,-12.7679,0;8.634,-12.7679,0;8.134,-13.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;7.634,-1.7679,0;8.634,-1.7679,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;8.634,-11.7679,0;7.634,-11.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;7.634,-2.7679,0;8.634,-2.7679,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;8.634,-10.7679,0;7.634,-10.7679,0;2.5,2.0981,0;2.5,3.0981,0;7.634,-3.7679,0;8.634,-3.7679,0;4.5,3.0981,0;4.5,2.0981,0;8.634,-9.7679,0;7.634,-9.7679,0;3.5,2.0981,0;3.5,3.0981,0;7.634,-4.7679,0;8.634,-4.7679,0;8.634,-8.7679,0;7.634,-8.7679,0;7.634,-5.7679,0;8.634,-5.7679,0;8.634,-7.7679,0;7.634,-7.7679,0;7.634,-6.7679,0;8.634,-6.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;9.433,3.9821,0;
Duplicates	ChEBI187991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187991.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187991.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187991.sdf