CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178776 (94870)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey FVZBIGQQMUDMOO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 143

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 142

Rotat_Bonds 45

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 18.26

logP 14.724

PSA 78.9

MR 231.898

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.03854

PM7_Total_Energy_ev -8765.72133

PM7_Electronic_Energy_ev -116508.92971

PM7_Dipole_Debye 4.00062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.694

PM7_LUMO_Energy_ev 0.917

PM7_COSMO_Area_square_ang 809.24

PM7_COSMO_Volue_cubic_ang 1151

PM7_Electron_Affinity_ev -0.917

PM7_Ionization_Energy_ev 10.694

PM7_Energy_Gap_ev 11.611

PM7_Global_Hardness_ev 5.8055

PM7_Global_Softness_ev 0.17225045215743692

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -1.451375

PM7_Electrophilicity_ev 2.0581717552321073

OPENEYE_Name [(2~{R})-3-hexadecanoyloxy-2-octanoyloxy-propyl] 18-methylnonadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC

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

InChI 1/C47H90O6/c1-5-7-9-11-12-13-14-17-21-24-27-31-34-38-45(48)51-41-44(53-47(50)40-36-29-10-8-6-2)42-52-46(49)39-35-32-28-25-22-19-16-15-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3

InChI_3D 1S/C47H90O6/c1-5-7-9-11-12-13-14-17-21-24-27-31-34-38-45(48)51-41-44(53-47(50)40-36-29-10-8-6-2)42-52-46(49)39-35-32-28-25-22-19-16-15-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m1/s1

AuxInfo 1/0/N:5,4,6,7,12,11,17,16,22,21,25,28,31,34,36,35,32,37,33,38,29,30,39,26,27,40,23,24,20,41,18,19,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16s20;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s32;s33;s35;s36;s37;s38;s39;s40;s41;s42;;;s6s7s43;s44s45;d1;d2;d3;s1s44;s2s45;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;/rC:;-5,0,0;-1.634,2.366,0;-1.634,9.366,0;-7.5,-12.9904,0;-8,13,0;-9,14,0;-.5,-.866,0;-6,0,0;-1.634,3.366,0;-1.634,8.366,0;-7,-12.1244,0;-1,-1.7321,0;-7,0,0;-1.634,4.366,0;-1.634,7.366,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-8,0,0;-1.634,5.366,0;-1.634,6.366,0;-6,-10.3923,0;-2,-3.4641,0;-9,0,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-9,1,0;-5,-8.6603,0;-3,-5.1962,0;-9,2,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-9,3,0;-4,-6.9282,0;-9,4,0;-9,5,0;-9,6,0;-9,7,0;-9,8,0;-9,9,0;-9,10,0;-9,11,0;-9,12,0;-1.5,.866,0;-3.5,.866,0;-9,13,0;-2.5,.866,0;1,0,0;-4.5,-.866,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-8,12.5,0;-8,13.5,0;-7.5,13,0;-8.5,14,0;-9.5,14,0;-9,14.5,0;-.067,-1.116,0;-.933,-.616,0;-6,-.5,0;-6,.5,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,-.5,0;-7,.5,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-8,-.5,0;-8,.5,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,6.366,0;-1.134,6.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9.5,0,0;-9,-.5,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-9.5,1,0;-8.5,1,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-9.5,2,0;-8.5,2,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-9.5,3,0;-8.5,3,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-9.5,4,0;-8.5,4,0;-9.5,5,0;-8.5,5,0;-8.5,6,0;-9.5,6,0;-8.5,7,0;-9.5,7,0;-8.5,8,0;-9.5,8,0;-8.5,9,0;-9.5,9,0;-8.5,10,0;-9.5,10,0;-8.5,11,0;-9.5,11,0;-8.5,12,0;-9.5,12,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-9.5,13,0;-2.5,.366,0;

Duplicates ChEBI178776

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178776.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178776.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178776.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	FVZBIGQQMUDMOO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	143
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	142
Rotat_Bonds	45
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	18.26
logP	14.724
PSA	78.9
MR	231.898
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.03854
PM7_Total_Energy_ev	-8765.72133
PM7_Electronic_Energy_ev	-116508.92971
PM7_Dipole_Debye	4.00062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.694
PM7_LUMO_Energy_ev	0.917
PM7_COSMO_Area_square_ang	809.24
PM7_COSMO_Volue_cubic_ang	1151
PM7_Electron_Affinity_ev	-0.917
PM7_Ionization_Energy_ev	10.694
PM7_Energy_Gap_ev	11.611
PM7_Global_Hardness_ev	5.8055
PM7_Global_Softness_ev	0.17225045215743692
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-1.451375
PM7_Electrophilicity_ev	2.0581717552321073
OPENEYE_Name	[(2~{R})-3-hexadecanoyloxy-2-octanoyloxy-propyl] 18-methylnonadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI	1/C47H90O6/c1-5-7-9-11-12-13-14-17-21-24-27-31-34-38-45(48)51-41-44(53-47(50)40-36-29-10-8-6-2)42-52-46(49)39-35-32-28-25-22-19-16-15-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3
InChI_3D	1S/C47H90O6/c1-5-7-9-11-12-13-14-17-21-24-27-31-34-38-45(48)51-41-44(53-47(50)40-36-29-10-8-6-2)42-52-46(49)39-35-32-28-25-22-19-16-15-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m1/s1
AuxInfo	1/0/N:5,4,6,7,12,11,17,16,22,21,25,28,31,34,36,35,32,37,33,38,29,30,39,26,27,40,23,24,20,41,18,19,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16s20;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s32;s33;s35;s36;s37;s38;s39;s40;s41;s42;;;s6s7s43;s44s45;d1;d2;d3;s1s44;s2s45;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;/rC:;-5,0,0;-1.634,2.366,0;-1.634,9.366,0;-7.5,-12.9904,0;-8,13,0;-9,14,0;-.5,-.866,0;-6,0,0;-1.634,3.366,0;-1.634,8.366,0;-7,-12.1244,0;-1,-1.7321,0;-7,0,0;-1.634,4.366,0;-1.634,7.366,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-8,0,0;-1.634,5.366,0;-1.634,6.366,0;-6,-10.3923,0;-2,-3.4641,0;-9,0,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-9,1,0;-5,-8.6603,0;-3,-5.1962,0;-9,2,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-9,3,0;-4,-6.9282,0;-9,4,0;-9,5,0;-9,6,0;-9,7,0;-9,8,0;-9,9,0;-9,10,0;-9,11,0;-9,12,0;-1.5,.866,0;-3.5,.866,0;-9,13,0;-2.5,.866,0;1,0,0;-4.5,-.866,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-8,12.5,0;-8,13.5,0;-7.5,13,0;-8.5,14,0;-9.5,14,0;-9,14.5,0;-.067,-1.116,0;-.933,-.616,0;-6,-.5,0;-6,.5,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,-.5,0;-7,.5,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-8,-.5,0;-8,.5,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,6.366,0;-1.134,6.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9.5,0,0;-9,-.5,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-9.5,1,0;-8.5,1,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-9.5,2,0;-8.5,2,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-9.5,3,0;-8.5,3,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-9.5,4,0;-8.5,4,0;-9.5,5,0;-8.5,5,0;-8.5,6,0;-9.5,6,0;-8.5,7,0;-9.5,7,0;-8.5,8,0;-9.5,8,0;-8.5,9,0;-9.5,9,0;-8.5,10,0;-9.5,10,0;-8.5,11,0;-9.5,11,0;-8.5,12,0;-9.5,12,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-9.5,13,0;-2.5,.366,0;
Duplicates	ChEBI178776
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178776.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178776.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178776.sdf