CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178890 (94966)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey BNMAMTXOKQFJFB-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 20

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 -486.76811

PM7_Total_Energy_ev -8765.54901

PM7_Electronic_Energy_ev -127330.42662

PM7_Dipole_Debye 2.51068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.662

PM7_LUMO_Energy_ev 0.837

PM7_COSMO_Area_square_ang 693.8

PM7_COSMO_Volue_cubic_ang 1148.87

PM7_Electron_Affinity_ev -0.837

PM7_Ionization_Energy_ev 10.662

PM7_Energy_Gap_ev 11.499

PM7_Global_Hardness_ev 5.7495

PM7_Global_Softness_ev 0.17392816766675362

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -1.437375

PM7_Electrophilicity_ev 2.0986743412470648

OPENEYE_Name [(2~{S})-3-(10-methylundecanoyloxy)-2-octanoyloxy-propyl] 22-methyltricosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCC(C)C)OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C

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

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

AuxInfo 1/0/N:4,7,8,5,6,12,16,20,30,29,31,28,32,27,33,26,34,25,35,23,36,21,24,22,19,38,37,17,18,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16s19;s17;s18;s21;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s24;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:;-5,1.7321,0;-1.634,2.366,0;-1.634,9.366,0;-7,-6.2679,0;-6,-7.2679,0;13.2224,-11.0981,0;13.5885,-12.4641,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,8.366,0;-1,-1.7321,0;-6,.7321,0;-1.634,4.366,0;-1.634,7.366,0;-1.5,-2.5981,0;-6,-.2679,0;-1.634,5.366,0;-1.634,6.366,0;-2,-3.4641,0;-6,-1.2679,0;-1.134,-3.9641,0;-6,-2.2679,0;-.268,-4.4641,0;.5981,-4.9641,0;1.4641,-5.4641,0;2.3301,-5.9641,0;3.1962,-6.4641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;5.7942,-7.9641,0;6.6603,-8.4641,0;7.5263,-8.9641,0;8.3923,-9.4641,0;9.2583,-9.9641,0;-6,-3.2679,0;10.1244,-10.4641,0;-6,-4.2679,0;10.9904,-10.9641,0;-6,-5.2679,0;11.8564,-11.4641,0;-1.5,.866,0;-3.5,.866,0;-6,-6.2679,0;12.7224,-11.9641,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.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,-5.7679,0;-7,-6.7679,0;-7.5,-6.268,0;-6.5,-7.2679,0;-5.5,-7.2679,0;-6,-7.7679,0;12.7894,-10.8481,0;13.6554,-11.3481,0;13.4724,-10.6651,0;13.8385,-12.0311,0;13.3385,-12.8971,0;14.0215,-12.7141,0;-.067,-1.116,0;-.933,-.616,0;-6.5,1.7321,0;-6,2.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.5,.7321,0;-5.5,.7321,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-6.5,-.2679,0;-5.5,-.2679,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,6.366,0;-1.134,6.366,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-6.5,-1.2679,0;-5.5,-1.2679,0;-.884,-3.5311,0;-1.384,-4.3971,0;-6.5,-2.2679,0;-5.5,-2.2679,0;-.018,-4.0311,0;-.518,-4.8971,0;.3481,-5.3971,0;.8481,-4.5311,0;1.2141,-5.8971,0;1.7141,-5.0311,0;2.0801,-6.3971,0;2.5801,-5.5311,0;2.9462,-6.8971,0;3.4462,-6.0311,0;3.8122,-7.3971,0;4.3122,-6.5311,0;4.6782,-7.8971,0;5.1782,-7.0311,0;5.5442,-8.3971,0;6.0442,-7.5311,0;6.4103,-8.8971,0;6.9103,-8.0311,0;7.2763,-9.3971,0;7.7763,-8.5311,0;8.1423,-9.8971,0;8.6423,-9.0311,0;9.0083,-10.3971,0;9.5083,-9.5311,0;-6.5,-3.2679,0;-5.5,-3.2679,0;10.3744,-10.0311,0;9.8744,-10.8971,0;-6.5,-4.2679,0;-5.5,-4.2679,0;11.2404,-10.5311,0;10.7404,-11.3971,0;-6.5,-5.2679,0;-5.5,-5.2679,0;12.1064,-11.0311,0;11.6064,-11.8971,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-5.5,-6.2679,0;12.4724,-12.3971,0;-2.5,.366,0;

Duplicates ChEBI178890

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178890.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178890.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178890.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	BNMAMTXOKQFJFB-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	20
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	-486.76811
PM7_Total_Energy_ev	-8765.54901
PM7_Electronic_Energy_ev	-127330.42662
PM7_Dipole_Debye	2.51068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.662
PM7_LUMO_Energy_ev	0.837
PM7_COSMO_Area_square_ang	693.8
PM7_COSMO_Volue_cubic_ang	1148.87
PM7_Electron_Affinity_ev	-0.837
PM7_Ionization_Energy_ev	10.662
PM7_Energy_Gap_ev	11.499
PM7_Global_Hardness_ev	5.7495
PM7_Global_Softness_ev	0.17392816766675362
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-1.437375
PM7_Electrophilicity_ev	2.0986743412470648
OPENEYE_Name	[(2~{S})-3-(10-methylundecanoyloxy)-2-octanoyloxy-propyl] 22-methyltricosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCC(C)C)OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI	1/C47H90O6/c1-6-7-8-25-34-39-47(50)53-44(41-52-46(49)38-33-29-24-23-27-31-36-43(4)5)40-51-45(48)37-32-28-22-20-18-16-14-12-10-9-11-13-15-17-19-21-26-30-35-42(2)3/h42-44H,6-41H2,1-5H3
InChI_3D	1S/C47H90O6/c1-6-7-8-25-34-39-47(50)53-44(41-52-46(49)38-33-29-24-23-27-31-36-43(4)5)40-51-45(48)37-32-28-22-20-18-16-14-12-10-9-11-13-15-17-19-21-26-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1
AuxInfo	1/0/N:4,7,8,5,6,12,16,20,30,29,31,28,32,27,33,26,34,25,35,23,36,21,24,22,19,38,37,17,18,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16s19;s17;s18;s21;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s24;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:;-5,1.7321,0;-1.634,2.366,0;-1.634,9.366,0;-7,-6.2679,0;-6,-7.2679,0;13.2224,-11.0981,0;13.5885,-12.4641,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,8.366,0;-1,-1.7321,0;-6,.7321,0;-1.634,4.366,0;-1.634,7.366,0;-1.5,-2.5981,0;-6,-.2679,0;-1.634,5.366,0;-1.634,6.366,0;-2,-3.4641,0;-6,-1.2679,0;-1.134,-3.9641,0;-6,-2.2679,0;-.268,-4.4641,0;.5981,-4.9641,0;1.4641,-5.4641,0;2.3301,-5.9641,0;3.1962,-6.4641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;5.7942,-7.9641,0;6.6603,-8.4641,0;7.5263,-8.9641,0;8.3923,-9.4641,0;9.2583,-9.9641,0;-6,-3.2679,0;10.1244,-10.4641,0;-6,-4.2679,0;10.9904,-10.9641,0;-6,-5.2679,0;11.8564,-11.4641,0;-1.5,.866,0;-3.5,.866,0;-6,-6.2679,0;12.7224,-11.9641,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.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,-5.7679,0;-7,-6.7679,0;-7.5,-6.268,0;-6.5,-7.2679,0;-5.5,-7.2679,0;-6,-7.7679,0;12.7894,-10.8481,0;13.6554,-11.3481,0;13.4724,-10.6651,0;13.8385,-12.0311,0;13.3385,-12.8971,0;14.0215,-12.7141,0;-.067,-1.116,0;-.933,-.616,0;-6.5,1.7321,0;-6,2.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.5,.7321,0;-5.5,.7321,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-6.5,-.2679,0;-5.5,-.2679,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,6.366,0;-1.134,6.366,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-6.5,-1.2679,0;-5.5,-1.2679,0;-.884,-3.5311,0;-1.384,-4.3971,0;-6.5,-2.2679,0;-5.5,-2.2679,0;-.018,-4.0311,0;-.518,-4.8971,0;.3481,-5.3971,0;.8481,-4.5311,0;1.2141,-5.8971,0;1.7141,-5.0311,0;2.0801,-6.3971,0;2.5801,-5.5311,0;2.9462,-6.8971,0;3.4462,-6.0311,0;3.8122,-7.3971,0;4.3122,-6.5311,0;4.6782,-7.8971,0;5.1782,-7.0311,0;5.5442,-8.3971,0;6.0442,-7.5311,0;6.4103,-8.8971,0;6.9103,-8.0311,0;7.2763,-9.3971,0;7.7763,-8.5311,0;8.1423,-9.8971,0;8.6423,-9.0311,0;9.0083,-10.3971,0;9.5083,-9.5311,0;-6.5,-3.2679,0;-5.5,-3.2679,0;10.3744,-10.0311,0;9.8744,-10.8971,0;-6.5,-4.2679,0;-5.5,-4.2679,0;11.2404,-10.5311,0;10.7404,-11.3971,0;-6.5,-5.2679,0;-5.5,-5.2679,0;12.1064,-11.0311,0;11.6064,-11.8971,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-5.5,-6.2679,0;12.4724,-12.3971,0;-2.5,.366,0;
Duplicates	ChEBI178890
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178890.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178890.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178890.sdf