CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178830 (94917)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey SKJGRTYQVZRDBS-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 44

Unbranched_Chain 15

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 18.02

logP 14.5799

PSA 78.9

MR 231.898

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -482.16161

PM7_Total_Energy_ev -8765.67256

PM7_Electronic_Energy_ev -118984.39928

PM7_Dipole_Debye 2.95091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.648

PM7_LUMO_Energy_ev 0.849

PM7_COSMO_Area_square_ang 782.22

PM7_COSMO_Volue_cubic_ang 1154.1

PM7_Electron_Affinity_ev -0.849

PM7_Ionization_Energy_ev 10.648

PM7_Energy_Gap_ev 11.497

PM7_Global_Hardness_ev 5.7485

PM7_Global_Softness_ev 0.17395842393667912

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.437125

PM7_Electrophilicity_ev 2.087944702965991

OPENEYE_Name [(2~{S})-2-(15-methylhexadecanoyloxy)-3-octanoyloxy-propyl] 17-methyloctadecanoate

SMILES C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C

Canonical_SMILES CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC(C)C

InChI 1/C47H90O6/c1-6-7-8-25-32-37-45(48)51-40-44(53-47(50)39-34-29-24-20-16-12-14-18-22-27-31-36-43(4)5)41-52-46(49)38-33-28-23-19-15-11-9-10-13-17-21-26-30-35-42(2)3/h42-44H,6-41H2,1-5H3

InChI_3D 1S/C47H90O6/c1-6-7-8-25-32-37-45(48)51-40-44(53-47(50)39-34-29-24-20-16-12-14-18-22-27-31-36-43(4)5)41-52-46(49)38-33-28-23-19-15-11-9-10-13-17-21-26-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1

AuxInfo 1/0/N:4,7,8,5,6,12,16,20,29,30,27,28,32,31,25,26,34,33,23,24,36,35,21,22,17,38,37,18,19,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s29;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;;;s5s6s41;s7s8s42;s43s44;d1;d2;d3;s1s43;s2s44;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;/rC:;-5,0,0;-3.366,2.366,0;-3.5,-6.0622,0;-2.366,16.366,0;-3.366,17.366,0;-6,-14,0;-7,-15,0;-.5,-.866,0;-6,0,0;-3.366,3.366,0;-3,-5.1962,0;-1,-1.7321,0;-7,0,0;-3.366,4.366,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-7,-1,0;-3.366,5.366,0;-2,-3.4641,0;-7,-2,0;-3.366,6.366,0;-7,-3,0;-3.366,7.366,0;-7,-4,0;-3.366,8.366,0;-7,-5,0;-3.366,9.366,0;-7,-6,0;-7,-7,0;-3.366,10.366,0;-7,-8,0;-3.366,11.366,0;-7,-9,0;-3.366,12.366,0;-7,-10,0;-3.366,13.366,0;-7,-11,0;-3.366,14.366,0;-7,-12,0;-3.366,15.366,0;-7,-13,0;-1.5,.866,0;-3.5,.866,0;-3.366,16.366,0;-7,-14,0;-2.5,.866,0;1,0,0;-4.5,-.866,0;-4.2321,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2.366,16.866,0;-2.366,15.866,0;-1.866,16.366,0;-3.866,17.366,0;-2.866,17.366,0;-3.366,17.866,0;-6,-13.5,0;-6,-14.5,0;-5.5,-14,0;-6.5,-15,0;-7.5,-15,0;-7,-15.5,0;-.933,-.616,0;-.067,-1.116,0;-6,-.5,0;-6,.5,0;-3.866,3.366,0;-2.866,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,.5,0;-7.5,0,0;-3.866,4.366,0;-2.866,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-7.5,-1,0;-6.5,-1,0;-3.866,5.366,0;-2.866,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.5,-2,0;-6.5,-2,0;-3.866,6.366,0;-2.866,6.366,0;-7.5,-3,0;-6.5,-3,0;-3.866,7.366,0;-2.866,7.366,0;-7.5,-4,0;-6.5,-4,0;-3.866,8.366,0;-2.866,8.366,0;-7.5,-5,0;-6.5,-5,0;-2.866,9.366,0;-3.866,9.366,0;-7.5,-6,0;-6.5,-6,0;-7.5,-7,0;-6.5,-7,0;-2.866,10.366,0;-3.866,10.366,0;-6.5,-8,0;-7.5,-8,0;-2.866,11.366,0;-3.866,11.366,0;-6.5,-9,0;-7.5,-9,0;-2.866,12.366,0;-3.866,12.366,0;-6.5,-10,0;-7.5,-10,0;-2.866,13.366,0;-3.866,13.366,0;-6.5,-11,0;-7.5,-11,0;-2.866,14.366,0;-3.866,14.366,0;-6.5,-12,0;-7.5,-12,0;-3.866,15.366,0;-2.866,15.366,0;-6.5,-13,0;-7.5,-13,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-3.866,16.366,0;-7.5,-14,0;-2.5,.366,0;

Duplicates ChEBI178830

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178830.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	SKJGRTYQVZRDBS-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	44
Unbranched_Chain	15
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	18.02
logP	14.5799
PSA	78.9
MR	231.898
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-482.16161
PM7_Total_Energy_ev	-8765.67256
PM7_Electronic_Energy_ev	-118984.39928
PM7_Dipole_Debye	2.95091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.648
PM7_LUMO_Energy_ev	0.849
PM7_COSMO_Area_square_ang	782.22
PM7_COSMO_Volue_cubic_ang	1154.1
PM7_Electron_Affinity_ev	-0.849
PM7_Ionization_Energy_ev	10.648
PM7_Energy_Gap_ev	11.497
PM7_Global_Hardness_ev	5.7485
PM7_Global_Softness_ev	0.17395842393667912
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.437125
PM7_Electrophilicity_ev	2.087944702965991
OPENEYE_Name	[(2~{S})-2-(15-methylhexadecanoyloxy)-3-octanoyloxy-propyl] 17-methyloctadecanoate
SMILES	C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
Canonical_SMILES	CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC(C)C
InChI	1/C47H90O6/c1-6-7-8-25-32-37-45(48)51-40-44(53-47(50)39-34-29-24-20-16-12-14-18-22-27-31-36-43(4)5)41-52-46(49)38-33-28-23-19-15-11-9-10-13-17-21-26-30-35-42(2)3/h42-44H,6-41H2,1-5H3
InChI_3D	1S/C47H90O6/c1-6-7-8-25-32-37-45(48)51-40-44(53-47(50)39-34-29-24-20-16-12-14-18-22-27-31-36-43(4)5)41-52-46(49)38-33-28-23-19-15-11-9-10-13-17-21-26-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1
AuxInfo	1/0/N:4,7,8,5,6,12,16,20,29,30,27,28,32,31,25,26,34,33,23,24,36,35,21,22,17,38,37,18,19,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s29;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;;;s5s6s41;s7s8s42;s43s44;d1;d2;d3;s1s43;s2s44;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;/rC:;-5,0,0;-3.366,2.366,0;-3.5,-6.0622,0;-2.366,16.366,0;-3.366,17.366,0;-6,-14,0;-7,-15,0;-.5,-.866,0;-6,0,0;-3.366,3.366,0;-3,-5.1962,0;-1,-1.7321,0;-7,0,0;-3.366,4.366,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-7,-1,0;-3.366,5.366,0;-2,-3.4641,0;-7,-2,0;-3.366,6.366,0;-7,-3,0;-3.366,7.366,0;-7,-4,0;-3.366,8.366,0;-7,-5,0;-3.366,9.366,0;-7,-6,0;-7,-7,0;-3.366,10.366,0;-7,-8,0;-3.366,11.366,0;-7,-9,0;-3.366,12.366,0;-7,-10,0;-3.366,13.366,0;-7,-11,0;-3.366,14.366,0;-7,-12,0;-3.366,15.366,0;-7,-13,0;-1.5,.866,0;-3.5,.866,0;-3.366,16.366,0;-7,-14,0;-2.5,.866,0;1,0,0;-4.5,-.866,0;-4.2321,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2.366,16.866,0;-2.366,15.866,0;-1.866,16.366,0;-3.866,17.366,0;-2.866,17.366,0;-3.366,17.866,0;-6,-13.5,0;-6,-14.5,0;-5.5,-14,0;-6.5,-15,0;-7.5,-15,0;-7,-15.5,0;-.933,-.616,0;-.067,-1.116,0;-6,-.5,0;-6,.5,0;-3.866,3.366,0;-2.866,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,.5,0;-7.5,0,0;-3.866,4.366,0;-2.866,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-7.5,-1,0;-6.5,-1,0;-3.866,5.366,0;-2.866,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.5,-2,0;-6.5,-2,0;-3.866,6.366,0;-2.866,6.366,0;-7.5,-3,0;-6.5,-3,0;-3.866,7.366,0;-2.866,7.366,0;-7.5,-4,0;-6.5,-4,0;-3.866,8.366,0;-2.866,8.366,0;-7.5,-5,0;-6.5,-5,0;-2.866,9.366,0;-3.866,9.366,0;-7.5,-6,0;-6.5,-6,0;-7.5,-7,0;-6.5,-7,0;-2.866,10.366,0;-3.866,10.366,0;-6.5,-8,0;-7.5,-8,0;-2.866,11.366,0;-3.866,11.366,0;-6.5,-9,0;-7.5,-9,0;-2.866,12.366,0;-3.866,12.366,0;-6.5,-10,0;-7.5,-10,0;-2.866,13.366,0;-3.866,13.366,0;-6.5,-11,0;-7.5,-11,0;-2.866,14.366,0;-3.866,14.366,0;-6.5,-12,0;-7.5,-12,0;-3.866,15.366,0;-2.866,15.366,0;-6.5,-13,0;-7.5,-13,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-3.866,16.366,0;-7.5,-14,0;-2.5,.366,0;
Duplicates	ChEBI178830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178830.sdf