CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193447 (106787)

Formula C₃₀H₅₈O₅

MW 498.79

InChIKey ULNSKDDAVXRMCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 92

Rotat_Bonds 30

Unbranched_Chain 18

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 1

XLogP3 0

XLogP 10.52

logP 8.4458

PSA 72.83

MR 150.056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.2815

PM7_Total_Energy_ev -5948.14755

PM7_Electronic_Energy_ev -59871.039

PM7_Dipole_Debye 2.44372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.723

PM7_LUMO_Energy_ev 0.784

PM7_COSMO_Area_square_ang 579.1

PM7_COSMO_Volue_cubic_ang 732.08

PM7_Electron_Affinity_ev -0.784

PM7_Ionization_Energy_ev 10.723

PM7_Energy_Gap_ev 11.507

PM7_Global_Hardness_ev 5.7535

PM7_Global_Softness_ev 0.1738072477622317

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -1.438375

PM7_Electrophilicity_ev 2.146165833840271

OPENEYE_Name [(2~{R})-2-hydroxy-3-octanoyloxy-propyl] nonadecanoate

SMILES C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)O

InChI 1/C30H58O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-30(33)35-27-28(31)26-34-29(32)24-22-20-8-6-4-2/h28,31H,3-27H2,1-2H3

InChI_3D 1S/C30H58O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-30(33)35-27-28(31)26-34-29(32)24-22-20-8-6-4-2/h28,31H,3-27H2,1-2H3/t28-/m1/s1

AuxInfo 1/0/N:4,3,8,7,12,11,16,15,18,20,22,24,26,27,25,23,21,19,17,13,14,9,10,5,6,28,29,30,1,2,33,31,32,34,35/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;;s28s29;d1;d2;s30;s1s28;s2s29;s3;s3;s3;s4;s4;s4;s5;s5;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;s33;/rC:;1,5.1962,0;-5.6962,2.134,0;-17,5.1961,0;-.5,-.866,0;0,5.1962,0;-4.8301,1.634,0;-16,5.1961,0;-1.366,-.366,0;-1,5.1962,0;-3.9641,1.134,0;-15,5.1961,0;-2.2321,.134,0;-2,5.1962,0;-3.0981,.634,0;-14,5.1961,0;-3,5.1962,0;-13,5.1961,0;-4,5.1962,0;-12,5.1961,0;-5,5.1962,0;-11,5.1961,0;-6,5.1962,0;-10,5.1961,0;-7,5.1962,0;-9,5.1962,0;-8,5.1962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;1.5,6.0622,0;-.366,3.0981,0;-.5,.866,0;1.5,4.3301,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-17,5.6961,0;-17,4.6961,0;-17.5,5.1961,0;-.75,-1.299,0;-.067,-1.116,0;0,5.6962,0;0,4.6962,0;-4.5801,2.067,0;-5.0801,1.201,0;-16,4.6961,0;-16,5.6961,0;-1.616,-.799,0;-1.116,.067,0;-1,5.6962,0;-1,4.6962,0;-3.7141,1.567,0;-4.2141,.701,0;-15,4.6961,0;-15,5.6961,0;-2.4821,-.299,0;-1.9821,.567,0;-2,5.6962,0;-2,4.6962,0;-2.8481,1.067,0;-3.3481,.201,0;-14,4.6961,0;-14,5.6961,0;-3,5.6962,0;-3,4.6962,0;-13,4.6961,0;-13,5.6961,0;-4,5.6962,0;-4,4.6962,0;-12,4.6961,0;-12,5.6961,0;-5,5.6962,0;-5,4.6962,0;-11,4.6961,0;-11,5.6961,0;-6,5.6962,0;-6,4.6962,0;-10,4.6961,0;-10,5.6961,0;-7,5.6962,0;-7,4.6962,0;-9,4.6962,0;-9,5.6962,0;-8,5.6962,0;-8,4.6962,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-.799,2.8481,0;

Duplicates ChEBI193447

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193447.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193447.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193447.sdf

Formula	C₃₀H₅₈O₅
MW	498.79
InChIKey	ULNSKDDAVXRMCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	92
Rotat_Bonds	30
Unbranched_Chain	18
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	1
XLogP3	0
XLogP	10.52
logP	8.4458
PSA	72.83
MR	150.056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.2815
PM7_Total_Energy_ev	-5948.14755
PM7_Electronic_Energy_ev	-59871.039
PM7_Dipole_Debye	2.44372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.723
PM7_LUMO_Energy_ev	0.784
PM7_COSMO_Area_square_ang	579.1
PM7_COSMO_Volue_cubic_ang	732.08
PM7_Electron_Affinity_ev	-0.784
PM7_Ionization_Energy_ev	10.723
PM7_Energy_Gap_ev	11.507
PM7_Global_Hardness_ev	5.7535
PM7_Global_Softness_ev	0.1738072477622317
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-1.438375
PM7_Electrophilicity_ev	2.146165833840271
OPENEYE_Name	[(2~{R})-2-hydroxy-3-octanoyloxy-propyl] nonadecanoate
SMILES	C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)O
InChI	1/C30H58O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-30(33)35-27-28(31)26-34-29(32)24-22-20-8-6-4-2/h28,31H,3-27H2,1-2H3
InChI_3D	1S/C30H58O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-30(33)35-27-28(31)26-34-29(32)24-22-20-8-6-4-2/h28,31H,3-27H2,1-2H3/t28-/m1/s1
AuxInfo	1/0/N:4,3,8,7,12,11,16,15,18,20,22,24,26,27,25,23,21,19,17,13,14,9,10,5,6,28,29,30,1,2,33,31,32,34,35/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;;s28s29;d1;d2;s30;s1s28;s2s29;s3;s3;s3;s4;s4;s4;s5;s5;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;s33;/rC:;1,5.1962,0;-5.6962,2.134,0;-17,5.1961,0;-.5,-.866,0;0,5.1962,0;-4.8301,1.634,0;-16,5.1961,0;-1.366,-.366,0;-1,5.1962,0;-3.9641,1.134,0;-15,5.1961,0;-2.2321,.134,0;-2,5.1962,0;-3.0981,.634,0;-14,5.1961,0;-3,5.1962,0;-13,5.1961,0;-4,5.1962,0;-12,5.1961,0;-5,5.1962,0;-11,5.1961,0;-6,5.1962,0;-10,5.1961,0;-7,5.1962,0;-9,5.1962,0;-8,5.1962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;1.5,6.0622,0;-.366,3.0981,0;-.5,.866,0;1.5,4.3301,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-17,5.6961,0;-17,4.6961,0;-17.5,5.1961,0;-.75,-1.299,0;-.067,-1.116,0;0,5.6962,0;0,4.6962,0;-4.5801,2.067,0;-5.0801,1.201,0;-16,4.6961,0;-16,5.6961,0;-1.616,-.799,0;-1.116,.067,0;-1,5.6962,0;-1,4.6962,0;-3.7141,1.567,0;-4.2141,.701,0;-15,4.6961,0;-15,5.6961,0;-2.4821,-.299,0;-1.9821,.567,0;-2,5.6962,0;-2,4.6962,0;-2.8481,1.067,0;-3.3481,.201,0;-14,4.6961,0;-14,5.6961,0;-3,5.6962,0;-3,4.6962,0;-13,4.6961,0;-13,5.6961,0;-4,5.6962,0;-4,4.6962,0;-12,4.6961,0;-12,5.6961,0;-5,5.6962,0;-5,4.6962,0;-11,4.6961,0;-11,5.6961,0;-6,5.6962,0;-6,4.6962,0;-10,4.6961,0;-10,5.6961,0;-7,5.6962,0;-7,4.6962,0;-9,4.6962,0;-9,5.6962,0;-8,5.6962,0;-8,4.6962,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-.799,2.8481,0;
Duplicates	ChEBI193447
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193447.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193447.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193447.sdf