CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178789_s0 (94883)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey BAQCGJOLZCAWFT-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 17

Chiral_Centers 2

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 -476.55154

PM7_Total_Energy_ev -8765.5064

PM7_Electronic_Energy_ev -122509.92495

PM7_Dipole_Debye 4.19684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.7

PM7_LUMO_Energy_ev 0.89

PM7_COSMO_Area_square_ang 800.95

PM7_COSMO_Volue_cubic_ang 1153.6

PM7_Electron_Affinity_ev -0.89

PM7_Ionization_Energy_ev 10.7

PM7_Energy_Gap_ev 11.59

PM7_Global_Hardness_ev 5.795

PM7_Global_Softness_ev 0.1725625539257981

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -1.44875

PM7_Electrophilicity_ev 2.0758433994823124

OPENEYE_Name [(2~{S})-3-[(12~{R})-12-methyltetradecanoyl]oxy-2-octanoyloxy-propyl] 19-methylicosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCC(C)C)OCC(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCCCCCCCCCCC(C)C

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

InChI_3D 1S/C47H90O6/c1-6-8-9-25-34-39-47(50)53-44(41-52-46(49)38-33-29-24-20-19-22-27-31-36-43(5)7-2)40-51-45(48)37-32-28-23-18-16-14-12-10-11-13-15-17-21-26-30-35-42(3)4/h42-44H,6-41H2,1-5H3/t43-,44+/m1/s1

AuxInfo 1/0/N:4,5,6,7,8,12,13,17,21,30,31,29,32,28,33,26,34,24,27,25,36,35,22,23,20,37,38,18,19,39,40,14,15,16,41,42,9,10,11,43,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s5;s9;s10;s11;s12;s14;s15;s16;s17s20;s18;s19;s22;s23;s24;s25;s26;s28;s29;s30;s31;s32;s33;s27;s34;s36;s35;s37;s38;s39;s40;;;s6s7s41;s8s13s42;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;-6,13.732,0;2.7942,-13.1603,0;4.1603,-12.7942,0;-5,11.732,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,8.366,0;-6,12.732,0;-1,-1.7321,0;-6,2.7321,0;-1.634,4.366,0;-1.634,7.366,0;-1.5,-2.5981,0;-6,3.7321,0;-1.634,5.366,0;-1.634,6.366,0;-2,-3.4641,0;-6,4.7321,0;-2.5,-4.3301,0;-6,5.7321,0;-3,-5.1962,0;-6,6.7321,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-3.634,-8.2942,0;-2.7679,-8.7942,0;-1.9019,-9.2942,0;-1.0359,-9.7942,0;-6,7.7321,0;-.1699,-10.2942,0;.6962,-10.7942,0;-6,8.732,0;1.5622,-11.2942,0;-6,9.732,0;2.4282,-11.7942,0;-6,10.732,0;-1.5,.866,0;-3.5,.866,0;3.2942,-12.2942,0;-6,11.732,0;-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;-5.5,13.732,0;-6.5,13.732,0;-6,14.232,0;2.3612,-12.9103,0;3.2272,-13.4103,0;2.5442,-13.5933,0;3.9103,-13.2272,0;4.4103,-12.3612,0;4.5933,-13.0442,0;-5,11.232,0;-5,12.232,0;-4.5,11.732,0;-.067,-1.116,0;-.933,-.616,0;-6.5,1.7321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-6.5,12.732,0;-5.5,12.732,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.5,2.7321,0;-5.5,2.7321,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.5,3.7321,0;-5.5,3.7321,0;-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;-1.567,-3.7141,0;-6.5,4.7321,0;-5.5,4.7321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-6.5,5.7321,0;-5.5,5.7321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.5,6.7321,0;-5.5,6.7321,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.75,-8.2272,0;-4.933,-7.5442,0;-3.384,-7.8612,0;-3.884,-8.7272,0;-2.5179,-8.3612,0;-3.0179,-9.2272,0;-1.6519,-8.8612,0;-2.1519,-9.7272,0;-1.2859,-10.2272,0;-.7859,-9.3612,0;-5.5,7.7321,0;-6.5,7.7321,0;-.4199,-10.7272,0;.0801,-9.8612,0;.4462,-11.2272,0;.9462,-10.3612,0;-5.5,8.732,0;-6.5,8.732,0;1.3122,-11.7272,0;1.8122,-10.8612,0;-5.5,9.732,0;-6.5,9.732,0;2.1782,-12.2272,0;2.6782,-11.3612,0;-5.5,10.732,0;-6.5,10.732,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;3.5442,-11.8612,0;-6.5,11.732,0;-2.5,.366,0;

Duplicates ChEBI178789_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178789_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178789_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178789_s0.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	BAQCGJOLZCAWFT-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	17
Chiral_Centers	2
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	-476.55154
PM7_Total_Energy_ev	-8765.5064
PM7_Electronic_Energy_ev	-122509.92495
PM7_Dipole_Debye	4.19684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.7
PM7_LUMO_Energy_ev	0.89
PM7_COSMO_Area_square_ang	800.95
PM7_COSMO_Volue_cubic_ang	1153.6
PM7_Electron_Affinity_ev	-0.89
PM7_Ionization_Energy_ev	10.7
PM7_Energy_Gap_ev	11.59
PM7_Global_Hardness_ev	5.795
PM7_Global_Softness_ev	0.1725625539257981
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-1.44875
PM7_Electrophilicity_ev	2.0758433994823124
OPENEYE_Name	[(2~{S})-3-[(12~{R})-12-methyltetradecanoyl]oxy-2-octanoyloxy-propyl] 19-methylicosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCC(C)C)OCC(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI	1/C47H90O6/c1-6-8-9-25-34-39-47(50)53-44(41-52-46(49)38-33-29-24-20-19-22-27-31-36-43(5)7-2)40-51-45(48)37-32-28-23-18-16-14-12-10-11-13-15-17-21-26-30-35-42(3)4/h42-44H,6-41H2,1-5H3
InChI_3D	1S/C47H90O6/c1-6-8-9-25-34-39-47(50)53-44(41-52-46(49)38-33-29-24-20-19-22-27-31-36-43(5)7-2)40-51-45(48)37-32-28-23-18-16-14-12-10-11-13-15-17-21-26-30-35-42(3)4/h42-44H,6-41H2,1-5H3/t43-,44+/m1/s1
AuxInfo	1/0/N:4,5,6,7,8,12,13,17,21,30,31,29,32,28,33,26,34,24,27,25,36,35,22,23,20,37,38,18,19,39,40,14,15,16,41,42,9,10,11,43,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s5;s9;s10;s11;s12;s14;s15;s16;s17s20;s18;s19;s22;s23;s24;s25;s26;s28;s29;s30;s31;s32;s33;s27;s34;s36;s35;s37;s38;s39;s40;;;s6s7s41;s8s13s42;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;-6,13.732,0;2.7942,-13.1603,0;4.1603,-12.7942,0;-5,11.732,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,8.366,0;-6,12.732,0;-1,-1.7321,0;-6,2.7321,0;-1.634,4.366,0;-1.634,7.366,0;-1.5,-2.5981,0;-6,3.7321,0;-1.634,5.366,0;-1.634,6.366,0;-2,-3.4641,0;-6,4.7321,0;-2.5,-4.3301,0;-6,5.7321,0;-3,-5.1962,0;-6,6.7321,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-3.634,-8.2942,0;-2.7679,-8.7942,0;-1.9019,-9.2942,0;-1.0359,-9.7942,0;-6,7.7321,0;-.1699,-10.2942,0;.6962,-10.7942,0;-6,8.732,0;1.5622,-11.2942,0;-6,9.732,0;2.4282,-11.7942,0;-6,10.732,0;-1.5,.866,0;-3.5,.866,0;3.2942,-12.2942,0;-6,11.732,0;-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;-5.5,13.732,0;-6.5,13.732,0;-6,14.232,0;2.3612,-12.9103,0;3.2272,-13.4103,0;2.5442,-13.5933,0;3.9103,-13.2272,0;4.4103,-12.3612,0;4.5933,-13.0442,0;-5,11.232,0;-5,12.232,0;-4.5,11.732,0;-.067,-1.116,0;-.933,-.616,0;-6.5,1.7321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-6.5,12.732,0;-5.5,12.732,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.5,2.7321,0;-5.5,2.7321,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.5,3.7321,0;-5.5,3.7321,0;-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;-1.567,-3.7141,0;-6.5,4.7321,0;-5.5,4.7321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-6.5,5.7321,0;-5.5,5.7321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.5,6.7321,0;-5.5,6.7321,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.75,-8.2272,0;-4.933,-7.5442,0;-3.384,-7.8612,0;-3.884,-8.7272,0;-2.5179,-8.3612,0;-3.0179,-9.2272,0;-1.6519,-8.8612,0;-2.1519,-9.7272,0;-1.2859,-10.2272,0;-.7859,-9.3612,0;-5.5,7.7321,0;-6.5,7.7321,0;-.4199,-10.7272,0;.0801,-9.8612,0;.4462,-11.2272,0;.9462,-10.3612,0;-5.5,8.732,0;-6.5,8.732,0;1.3122,-11.7272,0;1.8122,-10.8612,0;-5.5,9.732,0;-6.5,9.732,0;2.1782,-12.2272,0;2.6782,-11.3612,0;-5.5,10.732,0;-6.5,10.732,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;3.5442,-11.8612,0;-6.5,11.732,0;-2.5,.366,0;
Duplicates	ChEBI178789_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178789_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178789_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178789_s0.sdf