CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178355 (94490)

Formula C₄₀H₆₆O₅

MW 626.96

InChIKey XMMHGWPJHMYQFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 110

Rotat_Bonds 34

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 11.13

logP 11.0028

PSA 72.83

MR 195.282

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.6088

PM7_Total_Energy_ev -7280.93927

PM7_Electronic_Energy_ev -87643.92415

PM7_Dipole_Debye 1.10532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev 0.851

PM7_COSMO_Area_square_ang 665.98

PM7_COSMO_Volue_cubic_ang 934.59

PM7_Electron_Affinity_ev -0.851

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 10.251

PM7_Global_Hardness_ev 5.1255

PM7_Global_Softness_ev 0.195102916788606

PM7_Chemical_Potential_ev -4.2745

PM7_Electronigativity_ev 4.2745

PM7_Back_Donation_Energy_ev -1.281375

PM7_Electrophilicity_ev 1.7823968637206127

OPENEYE_Name [(2~{S})-3-hydroxy-2-pentadecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO

InChI 1/C40H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,38,41H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-37H2,1-2H3

InChI_3D 1S/C40H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,38,41H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-37H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,25-23-,30-28-/t38-/m0/s1

AuxInfo 1/0/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,37,3,1,17,2,4,19,6,35,8,21,33,10,31,12,29,23,27,24,25,38,39,40,13,14,43,41,42,44,45/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s14;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d13;d14;s38;s13s39;s14s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;10.866,4.9641,0;-4.5,-4.3301,0;10.866,18.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;10.866,5.9641,0;10.866,17.9641,0;10.866,6.9641,0;10.866,16.9641,0;10.866,7.9641,0;10.866,15.9641,0;10.866,8.9641,0;10.866,14.9641,0;10.866,9.9641,0;10.866,13.9641,0;10.866,10.9641,0;10.866,12.9641,0;10.866,11.9641,0;11,3.4641,0;9,3.4641,0;10,3.4641,0;8,5.1962,0;11.7321,4.4641,0;12,3.4641,0;8,3.4641,0;10,4.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;11.366,18.9641,0;10.366,18.9641,0;10.866,19.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.5,4.8301,0;6.5,3.8301,0;11.366,5.9641,0;10.366,5.9641,0;10.366,17.9641,0;11.366,17.9641,0;11.366,6.9641,0;10.366,6.9641,0;10.366,16.9641,0;11.366,16.9641,0;11.366,7.9641,0;10.366,7.9641,0;10.366,15.9641,0;11.366,15.9641,0;11.366,8.9641,0;10.366,8.9641,0;10.366,14.9641,0;11.366,14.9641,0;11.366,9.9641,0;10.366,9.9641,0;10.366,13.9641,0;11.366,13.9641,0;11.366,10.9641,0;10.366,10.9641,0;10.366,12.9641,0;11.366,12.9641,0;11.366,11.9641,0;10.366,11.9641,0;11,2.9641,0;11,3.9641,0;9,3.9641,0;9,2.9641,0;10,2.9641,0;12.25,3.0311,0;

Duplicates ChEBI178355

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178355.sdf

Formula	C₄₀H₆₆O₅
MW	626.96
InChIKey	XMMHGWPJHMYQFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	110
Rotat_Bonds	34
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	11.13
logP	11.0028
PSA	72.83
MR	195.282
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.6088
PM7_Total_Energy_ev	-7280.93927
PM7_Electronic_Energy_ev	-87643.92415
PM7_Dipole_Debye	1.10532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	0.851
PM7_COSMO_Area_square_ang	665.98
PM7_COSMO_Volue_cubic_ang	934.59
PM7_Electron_Affinity_ev	-0.851
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	10.251
PM7_Global_Hardness_ev	5.1255
PM7_Global_Softness_ev	0.195102916788606
PM7_Chemical_Potential_ev	-4.2745
PM7_Electronigativity_ev	4.2745
PM7_Back_Donation_Energy_ev	-1.281375
PM7_Electrophilicity_ev	1.7823968637206127
OPENEYE_Name	[(2~{S})-3-hydroxy-2-pentadecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C40H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,38,41H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-37H2,1-2H3
InChI_3D	1S/C40H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,38,41H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-37H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,25-23-,30-28-/t38-/m0/s1
AuxInfo	1/0/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,37,3,1,17,2,4,19,6,35,8,21,33,10,31,12,29,23,27,24,25,38,39,40,13,14,43,41,42,44,45/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s14;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d13;d14;s38;s13s39;s14s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;10.866,4.9641,0;-4.5,-4.3301,0;10.866,18.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;10.866,5.9641,0;10.866,17.9641,0;10.866,6.9641,0;10.866,16.9641,0;10.866,7.9641,0;10.866,15.9641,0;10.866,8.9641,0;10.866,14.9641,0;10.866,9.9641,0;10.866,13.9641,0;10.866,10.9641,0;10.866,12.9641,0;10.866,11.9641,0;11,3.4641,0;9,3.4641,0;10,3.4641,0;8,5.1962,0;11.7321,4.4641,0;12,3.4641,0;8,3.4641,0;10,4.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;11.366,18.9641,0;10.366,18.9641,0;10.866,19.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.5,4.8301,0;6.5,3.8301,0;11.366,5.9641,0;10.366,5.9641,0;10.366,17.9641,0;11.366,17.9641,0;11.366,6.9641,0;10.366,6.9641,0;10.366,16.9641,0;11.366,16.9641,0;11.366,7.9641,0;10.366,7.9641,0;10.366,15.9641,0;11.366,15.9641,0;11.366,8.9641,0;10.366,8.9641,0;10.366,14.9641,0;11.366,14.9641,0;11.366,9.9641,0;10.366,9.9641,0;10.366,13.9641,0;11.366,13.9641,0;11.366,10.9641,0;10.366,10.9641,0;10.366,12.9641,0;11.366,12.9641,0;11.366,11.9641,0;10.366,11.9641,0;11,2.9641,0;11,3.9641,0;9,3.9641,0;9,2.9641,0;10,2.9641,0;12.25,3.0311,0;
Duplicates	ChEBI178355
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178355.sdf