CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180848 (96628)

Formula C₆₇H₉₆O₆

MW 997.49

InChIKey JSWAQOSPCMGEOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 169

Number_Heavy_Atoms 73

Number_Rings 0

Number_Bonds 168

Rotat_Bonds 49

Unbranched_Chain 21

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 16.04

logP 18.8621

PSA 78.9

MR 319.98

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.41286

PM7_Total_Energy_ev -11292.77069

PM7_Electronic_Energy_ev -190156.13159

PM7_Dipole_Debye 2.76317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev 0.694

PM7_COSMO_Area_square_ang 847.79

PM7_COSMO_Volue_cubic_ang 1511.95

PM7_Electron_Affinity_ev -0.694

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 10.092

PM7_Global_Hardness_ev 5.046

PM7_Global_Softness_ev 0.19817677368212447

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -1.2615

PM7_Electrophilicity_ev 1.8767245342845817

OPENEYE_Name [(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-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(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C67H96O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-38,41-43,45-47,50-52,54-55,64H,4-6,13-15,22-24,31-32,35,39-40,44,48-49,53,56-63H2,1-3H3

InChI_3D 1S/C67H96O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-38,41-43,45-47,50-52,54-55,64H,4-6,13-15,22-24,31-32,35,39-40,44,48-49,53,56-63H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,41-38-,45-42-,46-43-,50-47-,54-51-,55-52-/t64-/m1/s1

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Duplicates ChEBI180848

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180848.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180848.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180848.sdf

Formula	C₆₇H₉₆O₆
MW	997.49
InChIKey	JSWAQOSPCMGEOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	169
Number_Heavy_Atoms	73
Number_Rings	0
Number_Bonds	168
Rotat_Bonds	49
Unbranched_Chain	21
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	16.04
logP	18.8621
PSA	78.9
MR	319.98
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.41286
PM7_Total_Energy_ev	-11292.77069
PM7_Electronic_Energy_ev	-190156.13159
PM7_Dipole_Debye	2.76317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	0.694
PM7_COSMO_Area_square_ang	847.79
PM7_COSMO_Volue_cubic_ang	1511.95
PM7_Electron_Affinity_ev	-0.694
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	10.092
PM7_Global_Hardness_ev	5.046
PM7_Global_Softness_ev	0.19817677368212447
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-1.2615
PM7_Electrophilicity_ev	1.8767245342845817
OPENEYE_Name	[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-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(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C67H96O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-38,41-43,45-47,50-52,54-55,64H,4-6,13-15,22-24,31-32,35,39-40,44,48-49,53,56-63H2,1-3H3
InChI_3D	1S/C67H96O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-38,41-43,45-47,50-52,54-55,64H,4-6,13-15,22-24,31-32,35,39-40,44,48-49,53,56-63H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,41-38-,45-42-,46-43-,50-47-,54-51-,55-52-/t64-/m1/s1
AuxInfo	1/0/N:38,39,40,55,56,57,29,30,31,23,24,25,49,50,51,17,18,19,11,12,13,43,44,45,5,6,9,1,2,10,41,42,3,4,48,7,8,16,46,47,22,14,15,54,20,21,28,52,53,34,26,27,60,32,33,64,58,59,62,61,63,66,65,67,36,35,37,69,68,70,72,71,73/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;w9;;;;;;;w11;w12;w13;w14;w15;w16;;;;;;;w23;w24;w25;w26;w27;w28;;;;;;;s1s3;s2s4;s5s11;s6s12;s9s13;s7s14;s8s15;s10s16;s17s23;s18s24;s19s25;s20s26;s21s27;s22s28;s29s38;s30s39;s31s40;s32;s33;s34;s35s58;s36;s37s59;s60s62;;;s65s66;d35;d36;d37;s35s65;s36s66;s37s67;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;s31;s32;s33;s34;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;/rC:;-16.2583,7.6244,0;-1,1.7321,0;-14.5263,8.6244,0;-.5,-.866,0;-17.1244,8.1244,0;-.5,2.5981,0;-13.6603,8.1244,0;-9.5,23.3827,0;-10,22.5167,0;-2.5,-.866,0;-17.1244,10.1244,0;-7.5,23.3827,0;-1.5,4.3301,0;-11.9282,9.1244,0;-9,20.7846,0;-3,-1.7321,0;-17.9904,10.6244,0;-7,24.2487,0;-1,5.1962,0;-11.0622,8.6244,0;-9.5,19.9186,0;-5,-1.7321,0;-17.9904,12.6244,0;-5,24.2487,0;-2,6.9282,0;-9.3301,9.6244,0;-8.5,18.1865,0;-5.5,-2.5981,0;-18.8564,13.1244,0;-4.5,25.1147,0;-1.5,7.7942,0;-8.4641,9.1244,0;-9,17.3205,0;-3,10.3923,0;-7,13.8564,0;-5.866,10.6244,0;-4.5,-4.3301,0;-18.8564,15.1244,0;-2.5,25.1147,0;-.5,.866,0;-15.3923,8.1244,0;-1.5,-.866,0;-17.1244,9.1244,0;-8.5,23.3827,0;-1,3.4641,0;-12.7942,8.6244,0;-9.5,21.6506,0;-4,-1.7321,0;-17.9904,11.6244,0;-6,24.2487,0;-1.5,6.0622,0;-10.1961,9.1244,0;-9,19.0526,0;-5,-3.4641,0;-18.8564,14.1244,0;-3.5,25.1147,0;-2,8.6603,0;-7.5981,9.6244,0;-8.5,16.4545,0;-2.5,9.5263,0;-7.5,14.7224,0;-6.732,10.1244,0;-8,15.5885,0;-4.5,11.2583,0;-5.5,12.9904,0;-5,12.1244,0;-2.5,11.2583,0;-7.5,12.9904,0;-5,10.1244,0;-4,10.3923,0;-6,13.8564,0;-5.866,11.6244,0;.5,0,0;-16.2583,7.1244,0;-1.5,1.7321,0;-14.5263,9.1244,0;-.25,-1.299,0;-17.5574,7.8744,0;0,2.5981,0;-13.6603,7.6244,0;-9.75,23.8157,0;-10.5,22.5167,0;-2.75,-.433,0;-16.6913,10.3744,0;-7.25,22.9497,0;-2,4.3301,0;-11.9282,9.6244,0;-8.5,20.7846,0;-2.75,-2.1651,0;-18.4234,10.3744,0;-7.25,24.6817,0;-.5,5.1962,0;-11.0622,8.1244,0;-10,19.9186,0;-5.25,-1.299,0;-17.5574,12.8744,0;-4.75,23.8157,0;-2.5,6.9282,0;-9.3301,10.1244,0;-8,18.1865,0;-6,-2.5981,0;-19.2894,12.8744,0;-4.75,25.5478,0;-1,7.7942,0;-8.4641,8.6244,0;-9.5,17.3205,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-18.3564,15.1244,0;-19.3564,15.1244,0;-18.8564,15.6244,0;-2.5,24.6147,0;-2.5,25.6147,0;-2,25.1147,0;-.933,.616,0;-.067,1.116,0;-15.6423,8.5574,0;-15.1423,7.6913,0;-1.5,-.366,0;-1.5,-1.366,0;-16.6244,9.1244,0;-17.6244,9.1244,0;-8.5,22.8827,0;-8.5,23.8827,0;-1.433,3.2141,0;-.567,3.7141,0;-13.0442,9.0574,0;-12.5442,8.1913,0;-9.067,21.9006,0;-9.933,21.4006,0;-4,-1.2321,0;-4,-2.2321,0;-17.4904,11.6244,0;-18.4904,11.6244,0;-6,23.7487,0;-6,24.7487,0;-1.933,5.8122,0;-1.067,6.3122,0;-10.4461,9.5574,0;-9.9461,8.6913,0;-8.567,19.3026,0;-9.433,18.8026,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-18.3564,14.1244,0;-19.3564,14.1244,0;-3.5,24.6147,0;-3.5,25.6147,0;-2.433,8.4103,0;-1.567,8.9103,0;-7.8481,10.0574,0;-7.3481,9.1913,0;-8.067,16.7045,0;-8.933,16.2045,0;-2.067,9.7763,0;-2.933,9.2763,0;-7.933,14.4724,0;-7.067,14.9724,0;-6.482,9.6913,0;-6.982,10.5574,0;-7.567,15.8385,0;-8.433,15.3385,0;-4.067,11.5083,0;-4.933,11.0083,0;-5.933,12.7404,0;-5.067,13.2404,0;-4.567,12.3744,0;
Duplicates	ChEBI180848
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180848.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180848.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180848.sdf