CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180660 (96459)

Formula C₄₀H₇₁O₈P

MW 710.97

InChIKey WNVYTMCMMLKEIS-MYFIFYGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 39

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.69

logP 11.5678

PSA 129.17

MR 207.14

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -500.25208

PM7_Total_Energy_ev -8414.63382

PM7_Electronic_Energy_ev -100009.82714

PM7_Dipole_Debye 3.73386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 729.39

PM7_COSMO_Volue_cubic_ang 1024.95

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 9.145

PM7_Global_Hardness_ev 4.5725

PM7_Global_Softness_ev 0.21869874248223073

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.143125

PM7_Electrophilicity_ev 2.7048334882449425

OPENEYE_Name [(2~{R})-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-3-phosphonooxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)COP(=O)(O)O

InChI 1/C40H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,38H,3-9,14-15,20-37H2,1-2H3,(H2,43,44,45)/f/h43-44H

InChI_3D 1S/C40H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,38H,3-9,14-15,20-37H2,1-2H3,(H2,43,44,45)/b12-10-,13-11-,18-16-,19-17-/t38-/m1/s1

AuxInfo 1/1/N:12,11,22,21,29,23,24,15,16,5,6,1,2,13,14,3,4,7,8,18,26,17,31,35,25,37,30,36,34,32,33,27,28,19,20,38,39,40,9,10,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:12,11,22,21,29,23,24,15,16,5,6,1,2,13,14,3,4,7,8,18,26,17,31,35,25,37,30,36,34,32,33,27,28,19,20,38,39,40,9,10,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15s21;s16;s17;s18;s19;s20;s22s24;s25;s26;s27;s28;s30s33;s31;s32;s35s36;;;s38s39;d9;d10;;;;s9s38;s10s40;s39;d43s44s45s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s44;s45;/rC:;6.9904,17.8923,0;-1,1.7321,0;5.2583,16.8923,0;-.5,-.866,0;7.8564,17.3923,0;-.5,2.5981,0;4.3923,17.3923,0;-4.2679,12.3923,0;-4.5,9.5263,0;1.5,-4.3301,0;7.8564,12.3923,0;-.5,.866,0;6.1244,17.3923,0;0,-1.7321,0;7.8564,16.3923,0;-1,3.4641,0;3.5263,16.8923,0;-3.4019,12.8923,0;-4,8.6603,0;1,-3.4641,0;7.8564,13.3923,0;.5,-2.5981,0;7.8564,15.3923,0;-1.5,4.3301,0;2.6603,16.3923,0;-2.5359,13.3923,0;-3.5,7.7942,0;7.8564,14.3923,0;-2,5.1962,0;1.7942,15.8923,0;-1.6699,13.8923,0;-3,6.9282,0;-2.5,6.0622,0;.9282,15.3923,0;-.8038,14.3923,0;.0622,14.8923,0;-5.134,10.8923,0;-6.866,9.8923,0;-6,10.3923,0;-5.134,12.8923,0;-4,10.3923,0;-9.4641,8.3923,0;-9.0981,9.7583,0;-8.0981,8.0263,0;-4.2679,11.3923,0;-5.5,9.5263,0;-7.732,9.3923,0;-8.5981,8.8923,0;.5,0,0;6.9904,18.3923,0;-1.5,1.7321,0;5.2583,16.3923,0;-1,-.866,0;8.2894,17.6423,0;0,2.5981,0;4.3923,17.8923,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;7.3564,12.3923,0;8.3564,12.3923,0;7.8564,11.8923,0;-.933,.616,0;-.067,1.116,0;6.3744,16.9593,0;5.8744,17.8253,0;.433,-1.4821,0;-.433,-1.9821,0;7.3564,16.3923,0;8.3564,16.3923,0;-1.433,3.2141,0;-.567,3.7141,0;3.7763,16.4593,0;3.2763,17.3253,0;-3.6519,13.3253,0;-3.1519,12.4593,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;8.3564,13.3923,0;7.3564,13.3923,0;.933,-2.3481,0;.067,-2.8481,0;7.3564,15.3923,0;8.3564,15.3923,0;-1.933,4.0801,0;-1.067,4.5801,0;2.9103,15.9593,0;2.4103,16.8253,0;-2.7859,13.8253,0;-2.2859,12.9593,0;-3.067,8.0442,0;-3.933,7.5442,0;8.3564,14.3923,0;7.3564,14.3923,0;-2.433,4.9462,0;-1.567,5.4462,0;2.0442,15.4593,0;1.5442,16.3253,0;-1.9199,14.3253,0;-1.4199,13.4593,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;1.1782,14.9593,0;.6782,15.8253,0;-1.0538,14.8253,0;-.5538,13.9593,0;.3122,14.4593,0;-.1878,15.3253,0;-5.384,11.3253,0;-4.884,10.4593,0;-6.616,9.4593,0;-7.116,10.3253,0;-6.25,10.8253,0;-9.5981,9.7583,0;-7.5981,8.0263,0;

Duplicates ChEBI180660

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180660.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180660.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180660.sdf

Formula	C₄₀H₇₁O₈P
MW	710.97
InChIKey	WNVYTMCMMLKEIS-MYFIFYGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	39
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.69
logP	11.5678
PSA	129.17
MR	207.14
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-500.25208
PM7_Total_Energy_ev	-8414.63382
PM7_Electronic_Energy_ev	-100009.82714
PM7_Dipole_Debye	3.73386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	729.39
PM7_COSMO_Volue_cubic_ang	1024.95
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	9.145
PM7_Global_Hardness_ev	4.5725
PM7_Global_Softness_ev	0.21869874248223073
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.143125
PM7_Electrophilicity_ev	2.7048334882449425
OPENEYE_Name	[(2~{R})-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-3-phosphonooxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)COP(=O)(O)O
InChI	1/C40H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,38H,3-9,14-15,20-37H2,1-2H3,(H2,43,44,45)/f/h43-44H
InChI_3D	1S/C40H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,38H,3-9,14-15,20-37H2,1-2H3,(H2,43,44,45)/b12-10-,13-11-,18-16-,19-17-/t38-/m1/s1
AuxInfo	1/1/N:12,11,22,21,29,23,24,15,16,5,6,1,2,13,14,3,4,7,8,18,26,17,31,35,25,37,30,36,34,32,33,27,28,19,20,38,39,40,9,10,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:12,11,22,21,29,23,24,15,16,5,6,1,2,13,14,3,4,7,8,18,26,17,31,35,25,37,30,36,34,32,33,27,28,19,20,38,39,40,9,10,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15s21;s16;s17;s18;s19;s20;s22s24;s25;s26;s27;s28;s30s33;s31;s32;s35s36;;;s38s39;d9;d10;;;;s9s38;s10s40;s39;d43s44s45s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s44;s45;/rC:;6.9904,17.8923,0;-1,1.7321,0;5.2583,16.8923,0;-.5,-.866,0;7.8564,17.3923,0;-.5,2.5981,0;4.3923,17.3923,0;-4.2679,12.3923,0;-4.5,9.5263,0;1.5,-4.3301,0;7.8564,12.3923,0;-.5,.866,0;6.1244,17.3923,0;0,-1.7321,0;7.8564,16.3923,0;-1,3.4641,0;3.5263,16.8923,0;-3.4019,12.8923,0;-4,8.6603,0;1,-3.4641,0;7.8564,13.3923,0;.5,-2.5981,0;7.8564,15.3923,0;-1.5,4.3301,0;2.6603,16.3923,0;-2.5359,13.3923,0;-3.5,7.7942,0;7.8564,14.3923,0;-2,5.1962,0;1.7942,15.8923,0;-1.6699,13.8923,0;-3,6.9282,0;-2.5,6.0622,0;.9282,15.3923,0;-.8038,14.3923,0;.0622,14.8923,0;-5.134,10.8923,0;-6.866,9.8923,0;-6,10.3923,0;-5.134,12.8923,0;-4,10.3923,0;-9.4641,8.3923,0;-9.0981,9.7583,0;-8.0981,8.0263,0;-4.2679,11.3923,0;-5.5,9.5263,0;-7.732,9.3923,0;-8.5981,8.8923,0;.5,0,0;6.9904,18.3923,0;-1.5,1.7321,0;5.2583,16.3923,0;-1,-.866,0;8.2894,17.6423,0;0,2.5981,0;4.3923,17.8923,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;7.3564,12.3923,0;8.3564,12.3923,0;7.8564,11.8923,0;-.933,.616,0;-.067,1.116,0;6.3744,16.9593,0;5.8744,17.8253,0;.433,-1.4821,0;-.433,-1.9821,0;7.3564,16.3923,0;8.3564,16.3923,0;-1.433,3.2141,0;-.567,3.7141,0;3.7763,16.4593,0;3.2763,17.3253,0;-3.6519,13.3253,0;-3.1519,12.4593,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;8.3564,13.3923,0;7.3564,13.3923,0;.933,-2.3481,0;.067,-2.8481,0;7.3564,15.3923,0;8.3564,15.3923,0;-1.933,4.0801,0;-1.067,4.5801,0;2.9103,15.9593,0;2.4103,16.8253,0;-2.7859,13.8253,0;-2.2859,12.9593,0;-3.067,8.0442,0;-3.933,7.5442,0;8.3564,14.3923,0;7.3564,14.3923,0;-2.433,4.9462,0;-1.567,5.4462,0;2.0442,15.4593,0;1.5442,16.3253,0;-1.9199,14.3253,0;-1.4199,13.4593,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;1.1782,14.9593,0;.6782,15.8253,0;-1.0538,14.8253,0;-.5538,13.9593,0;.3122,14.4593,0;-.1878,15.3253,0;-5.384,11.3253,0;-4.884,10.4593,0;-6.616,9.4593,0;-7.116,10.3253,0;-6.25,10.8253,0;-9.5981,9.7583,0;-7.5981,8.0263,0;
Duplicates	ChEBI180660
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180660.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180660.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180660.sdf