CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177670 (93930)

Formula C₄₂H₈₀O₆

MW 681.09

InChIKey UDXANBFMQUOKTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 41

Unbranched_Chain 12

Chiral_Centers 0

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 16.03

logP 12.9176

PSA 78.9

MR 207.863

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.61083

PM7_Total_Energy_ev -8015.87035

PM7_Electronic_Energy_ev -102384.42891

PM7_Dipole_Debye 2.83144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.656

PM7_LUMO_Energy_ev 0.844

PM7_COSMO_Area_square_ang 731.91

PM7_COSMO_Volue_cubic_ang 1029.54

PM7_Electron_Affinity_ev -0.844

PM7_Ionization_Energy_ev 10.656

PM7_Energy_Gap_ev 11.5

PM7_Global_Hardness_ev 5.75

PM7_Global_Softness_ev 0.17391304347826086

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.4375

PM7_Electrophilicity_ev 2.0929422608695654

OPENEYE_Name 2,3-di(tridecanoyloxy)propyl tridecanoate

SMILES C(=O)(CCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC

InChI 1/C42H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-39(48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3

InChI_3D 1S/C42H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-39(48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3

AuxInfo 1/0/N:4,5,6,10,11,12,16,17,18,22,23,24,28,29,30,34,35,36,37,38,39,31,32,33,25,26,27,19,20,21,13,14,15,7,8,9,40,41,42,1,2,3,43,44,45,46,47,48/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(28,29)(31,32)(34,35)(37,38)(40,41)(43,44)(46,47)/rA:128nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s34;s32s35;s33s36;;;s40s41;d1;d2;d3;s1s40;s2s41;s3s42;s4;s4;s4;s5;s5;s5;s6;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;/rC:;1,5.1962,0;-1.2321,2.5981,0;-6,-10.3923,0;7,15.5885,0;-11.6244,8.5981,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-5.5,-9.5263,0;6.5,14.7224,0;-10.7583,8.0981,0;-1,-1.7321,0;2,6.9282,0;-2.9641,3.5981,0;-5,-8.6603,0;6,13.8564,0;-9.8923,7.5981,0;-1.5,-2.5981,0;2.5,7.7942,0;-3.8301,4.0981,0;-4.5,-7.7942,0;5.5,12.9904,0;-9.0263,7.0981,0;-2,-3.4641,0;3,8.6603,0;-4.6962,4.5981,0;-4,-6.9282,0;5,12.1244,0;-8.1603,6.5981,0;-2.5,-4.3301,0;3.5,9.5263,0;-5.5622,5.0981,0;-3.5,-6.0622,0;4.5,11.2583,0;-7.2942,6.0981,0;-3,-5.1962,0;4,10.3923,0;-6.4282,5.5981,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;0,5.1962,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;7.433,15.3385,0;6.567,15.8385,0;7.25,16.0215,0;-11.8744,8.1651,0;-11.3744,9.0311,0;-12.0574,8.8481,0;-.933,-.616,0;-.067,-1.116,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-5.933,-9.2763,0;-5.067,-9.7763,0;6.067,14.9724,0;6.933,14.4724,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.567,7.1782,0;2.433,6.6782,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-5.433,-8.4103,0;-4.567,-8.9103,0;5.567,14.1064,0;6.433,13.6064,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;2.067,8.0442,0;2.933,7.5442,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-4.933,-7.5442,0;-4.067,-8.0442,0;5.067,13.2404,0;5.933,12.7404,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;2.567,8.9103,0;3.433,8.4103,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;4.567,12.3744,0;5.433,11.8744,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-2.067,-4.5801,0;-2.933,-4.0801,0;3.067,9.7763,0;3.933,9.2763,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-3.933,-5.8122,0;-3.067,-6.3122,0;4.933,11.0083,0;4.067,11.5083,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;3.567,10.6423,0;4.433,10.1423,0;-6.6782,5.1651,0;-6.1782,6.0311,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;

Duplicates ChEBI177670

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177670.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177670.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177670.sdf

Formula	C₄₂H₈₀O₆
MW	681.09
InChIKey	UDXANBFMQUOKTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	41
Unbranched_Chain	12
Chiral_Centers	0
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	16.03
logP	12.9176
PSA	78.9
MR	207.863
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.61083
PM7_Total_Energy_ev	-8015.87035
PM7_Electronic_Energy_ev	-102384.42891
PM7_Dipole_Debye	2.83144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.656
PM7_LUMO_Energy_ev	0.844
PM7_COSMO_Area_square_ang	731.91
PM7_COSMO_Volue_cubic_ang	1029.54
PM7_Electron_Affinity_ev	-0.844
PM7_Ionization_Energy_ev	10.656
PM7_Energy_Gap_ev	11.5
PM7_Global_Hardness_ev	5.75
PM7_Global_Softness_ev	0.17391304347826086
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.4375
PM7_Electrophilicity_ev	2.0929422608695654
OPENEYE_Name	2,3-di(tridecanoyloxy)propyl tridecanoate
SMILES	C(=O)(CCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC
InChI	1/C42H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-39(48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3
InChI_3D	1S/C42H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-40(43)46-37-39(48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h39H,4-38H2,1-3H3
AuxInfo	1/0/N:4,5,6,10,11,12,16,17,18,22,23,24,28,29,30,34,35,36,37,38,39,31,32,33,25,26,27,19,20,21,13,14,15,7,8,9,40,41,42,1,2,3,43,44,45,46,47,48/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(28,29)(31,32)(34,35)(37,38)(40,41)(43,44)(46,47)/rA:128nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s34;s32s35;s33s36;;;s40s41;d1;d2;d3;s1s40;s2s41;s3s42;s4;s4;s4;s5;s5;s5;s6;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;/rC:;1,5.1962,0;-1.2321,2.5981,0;-6,-10.3923,0;7,15.5885,0;-11.6244,8.5981,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-5.5,-9.5263,0;6.5,14.7224,0;-10.7583,8.0981,0;-1,-1.7321,0;2,6.9282,0;-2.9641,3.5981,0;-5,-8.6603,0;6,13.8564,0;-9.8923,7.5981,0;-1.5,-2.5981,0;2.5,7.7942,0;-3.8301,4.0981,0;-4.5,-7.7942,0;5.5,12.9904,0;-9.0263,7.0981,0;-2,-3.4641,0;3,8.6603,0;-4.6962,4.5981,0;-4,-6.9282,0;5,12.1244,0;-8.1603,6.5981,0;-2.5,-4.3301,0;3.5,9.5263,0;-5.5622,5.0981,0;-3.5,-6.0622,0;4.5,11.2583,0;-7.2942,6.0981,0;-3,-5.1962,0;4,10.3923,0;-6.4282,5.5981,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;1,0,0;0,5.1962,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;7.433,15.3385,0;6.567,15.8385,0;7.25,16.0215,0;-11.8744,8.1651,0;-11.3744,9.0311,0;-12.0574,8.8481,0;-.933,-.616,0;-.067,-1.116,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-5.933,-9.2763,0;-5.067,-9.7763,0;6.067,14.9724,0;6.933,14.4724,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.567,7.1782,0;2.433,6.6782,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-5.433,-8.4103,0;-4.567,-8.9103,0;5.567,14.1064,0;6.433,13.6064,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;2.067,8.0442,0;2.933,7.5442,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-4.933,-7.5442,0;-4.067,-8.0442,0;5.067,13.2404,0;5.933,12.7404,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;2.567,8.9103,0;3.433,8.4103,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;4.567,12.3744,0;5.433,11.8744,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-2.067,-4.5801,0;-2.933,-4.0801,0;3.067,9.7763,0;3.933,9.2763,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-3.933,-5.8122,0;-3.067,-6.3122,0;4.933,11.0083,0;4.067,11.5083,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;3.567,10.6423,0;4.433,10.1423,0;-6.6782,5.1651,0;-6.1782,6.0311,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;
Duplicates	ChEBI177670
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177670.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177670.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177670.sdf