CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180807 (96594)

Formula C₃₆H₆₈O₅

MW 580.93

InChIKey SWVQAYQNZZIKDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 108

Rotat_Bonds 35

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 12.43

logP 10.5624

PSA 72.83

MR 178.424

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.22323

PM7_Total_Energy_ev -6819.90917

PM7_Electronic_Energy_ev -78051.29209

PM7_Dipole_Debye 4.71587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.654

PM7_LUMO_Energy_ev 0.89

PM7_COSMO_Area_square_ang 641.87

PM7_COSMO_Volue_cubic_ang 884.72

PM7_Electron_Affinity_ev -0.89

PM7_Ionization_Energy_ev 9.654

PM7_Energy_Gap_ev 10.544

PM7_Global_Hardness_ev 5.272

PM7_Global_Softness_ev 0.18968133535660092

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.318

PM7_Electrophilicity_ev 1.8211232928679817

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-pentadecanoyloxy-ethyl] (~{Z})-octadec-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC)CCCCCC

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

InChI 1/C36H68O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,34,37H,3-12,14,16-33H2,1-2H3

InChI_3D 1S/C36H68O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,34,37H,3-12,14,16-33H2,1-2H3/b15-13-/t34-/m0/s1

AuxInfo 1/0/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,33,8,14,20,31,24,29,28,25,26,21,22,15,16,9,10,34,35,36,3,4,39,37,38,40,41/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31s32;;;s34s35;d3;d4;s34;s3s35;s4s36;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;s32;s33;s33;s34;s34;s35;s35;s36;s39;/rC:;-.5,-.866,0;-11.134,2.5,0;-10.5,-.866,0;-3,5.1962,0;-11.134,16.5,0;-.5,.866,0;-1.5,-.866,0;-11.134,3.5,0;-9.5,-.866,0;-2.5,4.3301,0;-11.134,15.5,0;-1,1.7321,0;-2.5,-.866,0;-11.134,4.5,0;-8.5,-.866,0;-2,3.4641,0;-11.134,14.5,0;-1.5,2.5981,0;-3.5,-.866,0;-11.134,5.5,0;-7.5,-.866,0;-11.134,13.5,0;-4.5,-.866,0;-11.134,6.5,0;-6.5,-.866,0;-11.134,12.5,0;-5.5,-.866,0;-11.134,7.5,0;-11.134,11.5,0;-11.134,8.5,0;-11.134,10.5,0;-11.134,9.5,0;-12,-1,0;-12,1,0;-12,0,0;-10.2679,2,0;-11,-1.7321,0;-12,-2,0;-12,2,0;-11,0,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-10.634,16.5,0;-11.634,16.5,0;-11.134,17,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,3.5,0;-11.634,3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-11.634,15.5,0;-10.634,15.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,4.5,0;-11.634,4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-11.634,14.5,0;-10.634,14.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-10.634,5.5,0;-11.634,5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-11.634,13.5,0;-10.634,13.5,0;-4.5,-.366,0;-4.5,-1.366,0;-10.634,6.5,0;-11.634,6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,12.5,0;-10.634,12.5,0;-5.5,-.366,0;-5.5,-1.366,0;-10.634,7.5,0;-11.634,7.5,0;-11.634,11.5,0;-10.634,11.5,0;-10.634,8.5,0;-11.634,8.5,0;-11.634,10.5,0;-10.634,10.5,0;-10.634,9.5,0;-11.634,9.5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-12.433,-2.25,0;

Duplicates ChEBI180807

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180807.sdf

Formula	C₃₆H₆₈O₅
MW	580.93
InChIKey	SWVQAYQNZZIKDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	108
Rotat_Bonds	35
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	12.43
logP	10.5624
PSA	72.83
MR	178.424
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.22323
PM7_Total_Energy_ev	-6819.90917
PM7_Electronic_Energy_ev	-78051.29209
PM7_Dipole_Debye	4.71587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.654
PM7_LUMO_Energy_ev	0.89
PM7_COSMO_Area_square_ang	641.87
PM7_COSMO_Volue_cubic_ang	884.72
PM7_Electron_Affinity_ev	-0.89
PM7_Ionization_Energy_ev	9.654
PM7_Energy_Gap_ev	10.544
PM7_Global_Hardness_ev	5.272
PM7_Global_Softness_ev	0.18968133535660092
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.318
PM7_Electrophilicity_ev	1.8211232928679817
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-pentadecanoyloxy-ethyl] (~{Z})-octadec-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCC)CO
InChI	1/C36H68O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,34,37H,3-12,14,16-33H2,1-2H3
InChI_3D	1S/C36H68O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,34,37H,3-12,14,16-33H2,1-2H3/b15-13-/t34-/m0/s1
AuxInfo	1/0/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,33,8,14,20,31,24,29,28,25,26,21,22,15,16,9,10,34,35,36,3,4,39,37,38,40,41/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31s32;;;s34s35;d3;d4;s34;s3s35;s4s36;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;s32;s33;s33;s34;s34;s35;s35;s36;s39;/rC:;-.5,-.866,0;-11.134,2.5,0;-10.5,-.866,0;-3,5.1962,0;-11.134,16.5,0;-.5,.866,0;-1.5,-.866,0;-11.134,3.5,0;-9.5,-.866,0;-2.5,4.3301,0;-11.134,15.5,0;-1,1.7321,0;-2.5,-.866,0;-11.134,4.5,0;-8.5,-.866,0;-2,3.4641,0;-11.134,14.5,0;-1.5,2.5981,0;-3.5,-.866,0;-11.134,5.5,0;-7.5,-.866,0;-11.134,13.5,0;-4.5,-.866,0;-11.134,6.5,0;-6.5,-.866,0;-11.134,12.5,0;-5.5,-.866,0;-11.134,7.5,0;-11.134,11.5,0;-11.134,8.5,0;-11.134,10.5,0;-11.134,9.5,0;-12,-1,0;-12,1,0;-12,0,0;-10.2679,2,0;-11,-1.7321,0;-12,-2,0;-12,2,0;-11,0,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-10.634,16.5,0;-11.634,16.5,0;-11.134,17,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,3.5,0;-11.634,3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-11.634,15.5,0;-10.634,15.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,4.5,0;-11.634,4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-11.634,14.5,0;-10.634,14.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-10.634,5.5,0;-11.634,5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-11.634,13.5,0;-10.634,13.5,0;-4.5,-.366,0;-4.5,-1.366,0;-10.634,6.5,0;-11.634,6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,12.5,0;-10.634,12.5,0;-5.5,-.366,0;-5.5,-1.366,0;-10.634,7.5,0;-11.634,7.5,0;-11.634,11.5,0;-10.634,11.5,0;-10.634,8.5,0;-11.634,8.5,0;-11.634,10.5,0;-10.634,10.5,0;-10.634,9.5,0;-11.634,9.5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-12.433,-2.25,0;
Duplicates	ChEBI180807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180807.sdf