CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186817 (101305)

Formula C₃₀H₅₅O₉P

MW 590.73

InChIKey SUPBGTZKXSWYCR-YNDYHMGXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.81

logP 7.5178

PSA 146.24

MR 160.692

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -549.15982

PM7_Total_Energy_ev -7266.14325

PM7_Electronic_Energy_ev -80229.43533

PM7_Dipole_Debye 5.94703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 564.55

PM7_COSMO_Volue_cubic_ang 805.08

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 9.367

PM7_Global_Hardness_ev 4.6835

PM7_Global_Softness_ev 0.2135155332550443

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -1.170875

PM7_Electrophilicity_ev 2.4889945820433437

OPENEYE_Name [(2~{R})-2-(9-oxononanoyloxy)-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=O)COP(=O)(O)O

InChI 1/C30H55O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-29(32)37-26-28(27-38-40(34,35)36)39-30(33)24-21-18-15-16-19-22-25-31/h9-10,25,28H,2-8,11-24,26-27H2,1H3,(H2,34,35,36)/f/h34-35H

InChI_3D 1S/C30H55O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-29(32)37-26-28(27-38-40(34,35)36)39-30(33)24-21-18-15-16-19-22-25-31/h9-10,25,28H,2-8,11-24,26-27H2,1H3,(H2,34,35,36)/b10-9-/t28-/m1/s1

AuxInfo 1/1/N:6,12,18,24,26,20,14,8,2,1,7,13,19,25,27,21,22,23,15,16,17,9,10,11,3,28,29,30,4,5,31,32,33,34,35,36,37,39,38,40/E:(34,35,36)/F:6,12,18,24,26,20,14,8,2,1,7,13,19,25,27,21,22,23,15,16,17,9,10,11,3,28,29,30,4,5,31,32,33,35,36,34,37,39,38,40/E:(34,35)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20s24;s21s23;;;s28s29;d3;d4;d5;;;;s4s28;s5s30;s29;d34s35s36s39;s1;s2;s3;s6;s6;s6;s7;s7;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;s35;s36;/rC:;-.5,-.866,0;-13.7942,3.1603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-12.9282,3.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.0622,4.1603,0;-3,5.1962,0;-8.5981,6.1603,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-11.1962,4.6603,0;-2.5,4.3301,0;-9.4641,5.6603,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-10.3301,5.1603,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-14.6603,3.6603,0;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-6.634,11.7583,0;-8.366,10.7583,0;-5,6.9282,0;-6.866,8.1603,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-13.7942,2.6603,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.1782,4.0933,0;-12.6782,3.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-12.3122,4.5933,0;-11.8122,3.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-8.3481,5.7272,0;-8.8481,6.5933,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-11.4462,5.0933,0;-10.9462,4.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-9.2141,5.2272,0;-9.7141,6.0933,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-10.5801,5.5933,0;-10.0801,4.7272,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-6.634,12.2583,0;-8.366,10.2583,0;

Duplicates ChEBI186817

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186817.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186817.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186817.sdf

Formula	C₃₀H₅₅O₉P
MW	590.73
InChIKey	SUPBGTZKXSWYCR-YNDYHMGXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.81
logP	7.5178
PSA	146.24
MR	160.692
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-549.15982
PM7_Total_Energy_ev	-7266.14325
PM7_Electronic_Energy_ev	-80229.43533
PM7_Dipole_Debye	5.94703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	564.55
PM7_COSMO_Volue_cubic_ang	805.08
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	9.367
PM7_Global_Hardness_ev	4.6835
PM7_Global_Softness_ev	0.2135155332550443
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-1.170875
PM7_Electrophilicity_ev	2.4889945820433437
OPENEYE_Name	[(2~{R})-2-(9-oxononanoyloxy)-3-phosphonooxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=O)COP(=O)(O)O
InChI	1/C30H55O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-29(32)37-26-28(27-38-40(34,35)36)39-30(33)24-21-18-15-16-19-22-25-31/h9-10,25,28H,2-8,11-24,26-27H2,1H3,(H2,34,35,36)/f/h34-35H
InChI_3D	1S/C30H55O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-29(32)37-26-28(27-38-40(34,35)36)39-30(33)24-21-18-15-16-19-22-25-31/h9-10,25,28H,2-8,11-24,26-27H2,1H3,(H2,34,35,36)/b10-9-/t28-/m1/s1
AuxInfo	1/1/N:6,12,18,24,26,20,14,8,2,1,7,13,19,25,27,21,22,23,15,16,17,9,10,11,3,28,29,30,4,5,31,32,33,34,35,36,37,39,38,40/E:(34,35,36)/F:6,12,18,24,26,20,14,8,2,1,7,13,19,25,27,21,22,23,15,16,17,9,10,11,3,28,29,30,4,5,31,32,33,35,36,34,37,39,38,40/E:(34,35)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20s24;s21s23;;;s28s29;d3;d4;d5;;;;s4s28;s5s30;s29;d34s35s36s39;s1;s2;s3;s6;s6;s6;s7;s7;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;s35;s36;/rC:;-.5,-.866,0;-13.7942,3.1603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-12.9282,3.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-12.0622,4.1603,0;-3,5.1962,0;-8.5981,6.1603,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-11.1962,4.6603,0;-2.5,4.3301,0;-9.4641,5.6603,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-10.3301,5.1603,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-14.6603,3.6603,0;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-6.634,11.7583,0;-8.366,10.7583,0;-5,6.9282,0;-6.866,8.1603,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-13.7942,2.6603,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.1782,4.0933,0;-12.6782,3.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-12.3122,4.5933,0;-11.8122,3.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-8.3481,5.7272,0;-8.8481,6.5933,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-11.4462,5.0933,0;-10.9462,4.2272,0;-2.067,4.5801,0;-2.933,4.0801,0;-9.2141,5.2272,0;-9.7141,6.0933,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-10.5801,5.5933,0;-10.0801,4.7272,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-6.634,12.2583,0;-8.366,10.2583,0;
Duplicates	ChEBI186817
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186817.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186817.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186817.sdf