CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178740 (94835)

Formula C₄₄H₇₂O₅

MW 681.05

InChIKey GVDWHUXJHYSGAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 120

Rotat_Bonds 37

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 12.05

logP 12.3392

PSA 72.83

MR 214.036

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.21182

PM7_Total_Energy_ev -7852.97937

PM7_Electronic_Energy_ev -103750.62064

PM7_Dipole_Debye 4.11415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.442

PM7_LUMO_Energy_ev 0.919

PM7_COSMO_Area_square_ang 666.21

PM7_COSMO_Volue_cubic_ang 1036.16

PM7_Electron_Affinity_ev -0.919

PM7_Ionization_Energy_ev 9.442

PM7_Energy_Gap_ev 10.361

PM7_Global_Hardness_ev 5.1805

PM7_Global_Softness_ev 0.19303156066016794

PM7_Chemical_Potential_ev -4.2615

PM7_Electronigativity_ev 4.2615

PM7_Back_Donation_Energy_ev -1.295125

PM7_Electrophilicity_ev 1.752763463951356

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-nonadec-9-enoyl]oxy-ethyl] (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)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCCC

Canonical_SMILES CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO

InChI 1/C44H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27,29,33,35,42,45H,3-4,6,8-10,12,14-16,18,21,25-26,28,30-32,34,36-41H2,1-2H3

InChI_3D 1S/C44H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27,29,33,35,42,45H,3-4,6,8-10,12,14-16,18,21,25-26,28,30-32,34,36-41H2,1-2H3/b7-5-,13-11-,19-17-,23-22-,24-20-,29-27-,35-33-/t42-/m0/s1

AuxInfo 1/0/N:17,18,24,30,11,34,9,38,22,41,7,40,5,36,20,32,3,27,1,14,19,2,4,13,21,26,6,31,8,35,23,39,10,37,12,33,25,28,29,42,43,44,15,16,47,45,46,48,49/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s25;s18;s26;s27;s28;s30;s31;s32;s33;s34;s35s37;s36;s38s40;;;s42s43;d15;d16;s42;s15s43;s16s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-1.634,3.0981,0;-3,-1.7321,0;-1.634,4.0981,0;-5,-1.7321,0;.0981,5.0981,0;-5.5,-2.5981,0;.0981,6.0981,0;8.9282,-1.9282,0;9.9282,-1.9282,0;4.9282,5,0;2.6962,7.5981,0;-4.5,-4.3301,0;14.4282,-9.7224,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-.7679,4.5981,0;-5,-3.4641,0;.9641,6.5981,0;8.4282,-1.0622,0;10.4282,-2.7942,0;5.4282,4.134,0;1.8301,7.0981,0;13.9282,-8.8564,0;7.9282,-.1961,0;10.9282,-3.6602,0;5.9282,3.268,0;13.4282,-7.9904,0;7.4282,.6699,0;11.4282,-4.5263,0;6.4282,2.4019,0;12.9282,-7.1243,0;6.9282,1.5359,0;11.9282,-5.3923,0;12.4282,-6.2583,0;3.9282,8.4641,0;4.9282,6.7321,0;4.4282,7.5981,0;3.9282,5,0;2.6962,8.5981,0;3.4282,9.3301,0;5.4282,5.866,0;3.5622,7.0981,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-1.201,2.8481,0;-2.75,-2.1651,0;-2.067,4.3481,0;-5.25,-1.299,0;.5311,4.8481,0;-6,-2.5981,0;-.3349,6.3481,0;8.6782,-2.3612,0;10.1782,-1.4952,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;13.9952,-9.9724,0;14.8612,-9.4724,0;14.6782,-10.1554,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.75,3.0311,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-.5179,4.1651,0;-1.0179,5.0311,0;-4.567,-3.2141,0;-5.433,-3.7141,0;1.2141,6.1651,0;.7141,7.0311,0;8.8612,-.8122,0;7.9952,-1.3122,0;9.9952,-3.0442,0;10.8612,-2.5442,0;4.9952,3.884,0;5.8612,4.384,0;1.5801,7.5311,0;2.0801,6.6651,0;14.3612,-8.6064,0;13.4952,-9.1064,0;8.3612,.0539,0;7.4952,-.4461,0;10.4952,-3.9102,0;11.3612,-3.4102,0;5.4952,3.018,0;6.3612,3.518,0;13.8612,-7.7404,0;12.9952,-8.2404,0;7.8612,.9199,0;6.9952,.4199,0;10.9952,-4.7763,0;11.8612,-4.2763,0;5.9952,2.1519,0;6.8612,2.6519,0;13.3612,-6.8743,0;12.4952,-7.3743,0;7.3612,1.7859,0;6.4952,1.2859,0;11.4952,-5.6423,0;12.3612,-5.1423,0;12.8612,-6.0083,0;11.9952,-6.5083,0;4.3612,8.7141,0;3.4952,8.2141,0;4.4952,6.4821,0;5.3612,6.9821,0;4.8612,7.8481,0;3.6782,9.7631,0;

Duplicates ChEBI178740

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178740.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178740.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178740.sdf

Formula	C₄₄H₇₂O₅
MW	681.05
InChIKey	GVDWHUXJHYSGAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	120
Rotat_Bonds	37
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	12.05
logP	12.3392
PSA	72.83
MR	214.036
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.21182
PM7_Total_Energy_ev	-7852.97937
PM7_Electronic_Energy_ev	-103750.62064
PM7_Dipole_Debye	4.11415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.442
PM7_LUMO_Energy_ev	0.919
PM7_COSMO_Area_square_ang	666.21
PM7_COSMO_Volue_cubic_ang	1036.16
PM7_Electron_Affinity_ev	-0.919
PM7_Ionization_Energy_ev	9.442
PM7_Energy_Gap_ev	10.361
PM7_Global_Hardness_ev	5.1805
PM7_Global_Softness_ev	0.19303156066016794
PM7_Chemical_Potential_ev	-4.2615
PM7_Electronigativity_ev	4.2615
PM7_Back_Donation_Energy_ev	-1.295125
PM7_Electrophilicity_ev	1.752763463951356
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-nonadec-9-enoyl]oxy-ethyl] (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)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C44H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27,29,33,35,42,45H,3-4,6,8-10,12,14-16,18,21,25-26,28,30-32,34,36-41H2,1-2H3
InChI_3D	1S/C44H72O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27,29,33,35,42,45H,3-4,6,8-10,12,14-16,18,21,25-26,28,30-32,34,36-41H2,1-2H3/b7-5-,13-11-,19-17-,23-22-,24-20-,29-27-,35-33-/t42-/m0/s1
AuxInfo	1/0/N:17,18,24,30,11,34,9,38,22,41,7,40,5,36,20,32,3,27,1,14,19,2,4,13,21,26,6,31,8,35,23,39,10,37,12,33,25,28,29,42,43,44,15,16,47,45,46,48,49/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s25;s18;s26;s27;s28;s30;s31;s32;s33;s34;s35s37;s36;s38s40;;;s42s43;d15;d16;s42;s15s43;s16s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-1.634,3.0981,0;-3,-1.7321,0;-1.634,4.0981,0;-5,-1.7321,0;.0981,5.0981,0;-5.5,-2.5981,0;.0981,6.0981,0;8.9282,-1.9282,0;9.9282,-1.9282,0;4.9282,5,0;2.6962,7.5981,0;-4.5,-4.3301,0;14.4282,-9.7224,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-.7679,4.5981,0;-5,-3.4641,0;.9641,6.5981,0;8.4282,-1.0622,0;10.4282,-2.7942,0;5.4282,4.134,0;1.8301,7.0981,0;13.9282,-8.8564,0;7.9282,-.1961,0;10.9282,-3.6602,0;5.9282,3.268,0;13.4282,-7.9904,0;7.4282,.6699,0;11.4282,-4.5263,0;6.4282,2.4019,0;12.9282,-7.1243,0;6.9282,1.5359,0;11.9282,-5.3923,0;12.4282,-6.2583,0;3.9282,8.4641,0;4.9282,6.7321,0;4.4282,7.5981,0;3.9282,5,0;2.6962,8.5981,0;3.4282,9.3301,0;5.4282,5.866,0;3.5622,7.0981,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-1.201,2.8481,0;-2.75,-2.1651,0;-2.067,4.3481,0;-5.25,-1.299,0;.5311,4.8481,0;-6,-2.5981,0;-.3349,6.3481,0;8.6782,-2.3612,0;10.1782,-1.4952,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;13.9952,-9.9724,0;14.8612,-9.4724,0;14.6782,-10.1554,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.75,3.0311,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-.5179,4.1651,0;-1.0179,5.0311,0;-4.567,-3.2141,0;-5.433,-3.7141,0;1.2141,6.1651,0;.7141,7.0311,0;8.8612,-.8122,0;7.9952,-1.3122,0;9.9952,-3.0442,0;10.8612,-2.5442,0;4.9952,3.884,0;5.8612,4.384,0;1.5801,7.5311,0;2.0801,6.6651,0;14.3612,-8.6064,0;13.4952,-9.1064,0;8.3612,.0539,0;7.4952,-.4461,0;10.4952,-3.9102,0;11.3612,-3.4102,0;5.4952,3.018,0;6.3612,3.518,0;13.8612,-7.7404,0;12.9952,-8.2404,0;7.8612,.9199,0;6.9952,.4199,0;10.9952,-4.7763,0;11.8612,-4.2763,0;5.9952,2.1519,0;6.8612,2.6519,0;13.3612,-6.8743,0;12.4952,-7.3743,0;7.3612,1.7859,0;6.4952,1.2859,0;11.4952,-5.6423,0;12.3612,-5.1423,0;12.8612,-6.0083,0;11.9952,-6.5083,0;4.3612,8.7141,0;3.4952,8.2141,0;4.4952,6.4821,0;5.3612,6.9821,0;4.8612,7.8481,0;3.6782,9.7631,0;
Duplicates	ChEBI178740
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178740.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178740.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178740.sdf