CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190381 (104441)

Formula C₃₄H₆₆O₅

MW 554.89

InChIKey YEFYOIFPAWJEIM-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 34

Unbranched_Chain 16

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 12.5

logP 10.0062

PSA 72.83

MR 169.284

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.84026

PM7_Total_Energy_ev -6548.00958

PM7_Electronic_Energy_ev -70970.4046

PM7_Dipole_Debye 2.46006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.723

PM7_LUMO_Energy_ev 0.784

PM7_COSMO_Area_square_ang 626.13

PM7_COSMO_Volue_cubic_ang 826.95

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-tetradecanoyloxy-propyl] heptadecanoate

SMILES C(=O)(CCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)O

InChI 1/C34H66O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(37)39-31-32(35)30-38-33(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h32,35H,3-31H2,1-2H3

InChI_3D 1S/C34H66O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(37)39-31-32(35)30-38-33(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h32,35H,3-31H2,1-2H3/t32-/m1/s1

AuxInfo 1/0/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,30,31,29,25,26,21,22,17,18,13,14,9,10,5,6,32,33,34,1,2,37,35,36,38,39/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28;s29s30;;;s32s33;d1;d2;s34;s1s32;s2s33;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;s30;s31;s31;s32;s32;s33;s33;s34;s37;/rC:;1,5.1962,0;-6.5,-11.2583,0;-15,5.1961,0;-.5,-.866,0;0,5.1962,0;-6,-10.3923,0;-14,5.1961,0;-1,-1.7321,0;-1,5.1962,0;-5.5,-9.5263,0;-13,5.1961,0;-1.5,-2.5981,0;-2,5.1962,0;-5,-8.6603,0;-12,5.1961,0;-2,-3.4641,0;-3,5.1962,0;-4.5,-7.7942,0;-11,5.1961,0;-2.5,-4.3301,0;-4,5.1962,0;-4,-6.9282,0;-10,5.1961,0;-3,-5.1962,0;-5,5.1962,0;-3.5,-6.0622,0;-9,5.1962,0;-6,5.1962,0;-8,5.1962,0;-7,5.1962,0;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;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-15,5.6961,0;-15,4.6961,0;-15.5,5.1961,0;-.933,-.616,0;-.067,-1.116,0;0,5.6962,0;0,4.6962,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-14,4.6961,0;-14,5.6961,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1,5.6962,0;-1,4.6962,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-13,4.6961,0;-13,5.6961,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2,5.6962,0;-2,4.6962,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-12,4.6961,0;-12,5.6961,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3,5.6962,0;-3,4.6962,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-11,4.6961,0;-11,5.6961,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4,5.6962,0;-4,4.6962,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-10,4.6961,0;-10,5.6961,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5,5.6962,0;-5,4.6962,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-9,4.6962,0;-9,5.6962,0;-6,5.6962,0;-6,4.6962,0;-8,4.6962,0;-8,5.6962,0;-7,5.6962,0;-7,4.6962,0;.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 ChEBI190381

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190381.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190381.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190381.sdf

Formula	C₃₄H₆₆O₅
MW	554.89
InChIKey	YEFYOIFPAWJEIM-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	34
Unbranched_Chain	16
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	12.5
logP	10.0062
PSA	72.83
MR	169.284
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.84026
PM7_Total_Energy_ev	-6548.00958
PM7_Electronic_Energy_ev	-70970.4046
PM7_Dipole_Debye	2.46006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.723
PM7_LUMO_Energy_ev	0.784
PM7_COSMO_Area_square_ang	626.13
PM7_COSMO_Volue_cubic_ang	826.95
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-tetradecanoyloxy-propyl] heptadecanoate
SMILES	C(=O)(CCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)O
InChI	1/C34H66O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(37)39-31-32(35)30-38-33(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h32,35H,3-31H2,1-2H3
InChI_3D	1S/C34H66O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(37)39-31-32(35)30-38-33(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h32,35H,3-31H2,1-2H3/t32-/m1/s1
AuxInfo	1/0/N:4,3,8,7,12,11,16,15,20,19,24,23,28,27,30,31,29,25,26,21,22,17,18,13,14,9,10,5,6,32,33,34,1,2,37,35,36,38,39/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26;s28;s29s30;;;s32s33;d1;d2;s34;s1s32;s2s33;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;s30;s31;s31;s32;s32;s33;s33;s34;s37;/rC:;1,5.1962,0;-6.5,-11.2583,0;-15,5.1961,0;-.5,-.866,0;0,5.1962,0;-6,-10.3923,0;-14,5.1961,0;-1,-1.7321,0;-1,5.1962,0;-5.5,-9.5263,0;-13,5.1961,0;-1.5,-2.5981,0;-2,5.1962,0;-5,-8.6603,0;-12,5.1961,0;-2,-3.4641,0;-3,5.1962,0;-4.5,-7.7942,0;-11,5.1961,0;-2.5,-4.3301,0;-4,5.1962,0;-4,-6.9282,0;-10,5.1961,0;-3,-5.1962,0;-5,5.1962,0;-3.5,-6.0622,0;-9,5.1962,0;-6,5.1962,0;-8,5.1962,0;-7,5.1962,0;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;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-15,5.6961,0;-15,4.6961,0;-15.5,5.1961,0;-.933,-.616,0;-.067,-1.116,0;0,5.6962,0;0,4.6962,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-14,4.6961,0;-14,5.6961,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1,5.6962,0;-1,4.6962,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-13,4.6961,0;-13,5.6961,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2,5.6962,0;-2,4.6962,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-12,4.6961,0;-12,5.6961,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3,5.6962,0;-3,4.6962,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-11,4.6961,0;-11,5.6961,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4,5.6962,0;-4,4.6962,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-10,4.6961,0;-10,5.6961,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5,5.6962,0;-5,4.6962,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-9,4.6962,0;-9,5.6962,0;-6,5.6962,0;-6,4.6962,0;-8,4.6962,0;-8,5.6962,0;-7,5.6962,0;-7,4.6962,0;.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	ChEBI190381
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190381.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190381.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190381.sdf