CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193362 (106711)

Formula C₂₅H₄₅O₁₀P

MW 536.6

InChIKey YXLMBHUIKSDLSM-ZYIONZMHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 29

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.68

logP 5.453

PSA 166.47

MR 138.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -570.75504

PM7_Total_Energy_ev -6812.32001

PM7_Electronic_Energy_ev -62674.69523

PM7_Dipole_Debye 2.45978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.669

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 567.47

PM7_COSMO_Volue_cubic_ang 699.15

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 9.669

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -5.0655

PM7_Electronigativity_ev 5.0655

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 2.7869327956989247

OPENEYE_Name 4-[(1~{R})-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethoxy]-4-oxo-butanoic acid

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

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

InChI 1/C25H45O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-20-22(21-34-36(30,31)32)35-25(29)19-18-23(26)27/h9-10,22H,2-8,11-21H2,1H3,(H,26,27)(H2,30,31,32)/f/h26,30-31H

InChI_3D 1S/C25H45O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-20-22(21-34-36(30,31)32)35-25(29)19-18-23(26)27/h9-10,22H,2-8,11-21H2,1H3,(H,26,27)(H2,30,31,32)/b10-9-/t22-/m1/s1

AuxInfo 1/1/N:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,10,9,11,23,24,25,3,4,5,26,30,27,28,29,31,32,33,35,34,36/E:(26,27)(30,31,32)/F:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,10,9,11,23,24,25,3,4,5,30,26,27,28,31,32,29,33,35,34,36/E:(30,31)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5s9;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17s19;s18s20;;;s23s24;d3;d4;d5;;s3;;;s4s23;s5s25;s24;d29s31s32s35;s1;s2;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;s30;s31;s32;/rC:;-.5,-.866,0;-9.4641,5.6603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-8.5981,6.1603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-10.3301,6.1603,0;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-9.4641,4.6603,0;-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;-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;-8.8481,6.5933,0;-8.3481,5.7272,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-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;-2.067,4.5801,0;-2.933,4.0801,0;-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;-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;-9.8971,4.4103,0;-6.634,12.2583,0;-8.366,10.2583,0;

Duplicates ChEBI193362

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193362.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193362.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193362.sdf

Formula	C₂₅H₄₅O₁₀P
MW	536.6
InChIKey	YXLMBHUIKSDLSM-ZYIONZMHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	29
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.68
logP	5.453
PSA	166.47
MR	138.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-570.75504
PM7_Total_Energy_ev	-6812.32001
PM7_Electronic_Energy_ev	-62674.69523
PM7_Dipole_Debye	2.45978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.669
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	567.47
PM7_COSMO_Volue_cubic_ang	699.15
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	9.669
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-5.0655
PM7_Electronigativity_ev	5.0655
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	2.7869327956989247
OPENEYE_Name	4-[(1~{R})-1-[[(~{Z})-octadec-9-enoyl]oxymethyl]-2-phosphonooxy-ethoxy]-4-oxo-butanoic acid
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC(=O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)O)COP(=O)(O)O
InChI	1/C25H45O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-20-22(21-34-36(30,31)32)35-25(29)19-18-23(26)27/h9-10,22H,2-8,11-21H2,1H3,(H,26,27)(H2,30,31,32)/f/h26,30-31H
InChI_3D	1S/C25H45O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-20-22(21-34-36(30,31)32)35-25(29)19-18-23(26)27/h9-10,22H,2-8,11-21H2,1H3,(H,26,27)(H2,30,31,32)/b10-9-/t22-/m1/s1
AuxInfo	1/1/N:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,10,9,11,23,24,25,3,4,5,26,30,27,28,29,31,32,33,35,34,36/E:(26,27)(30,31,32)/F:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,10,9,11,23,24,25,3,4,5,30,26,27,28,31,32,29,33,35,34,36/E:(30,31)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5s9;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17s19;s18s20;;;s23s24;d3;d4;d5;;s3;;;s4s23;s5s25;s24;d29s31s32s35;s1;s2;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;s30;s31;s32;/rC:;-.5,-.866,0;-9.4641,5.6603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-8.5981,6.1603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-10.3301,6.1603,0;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-9.4641,4.6603,0;-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;-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;-8.8481,6.5933,0;-8.3481,5.7272,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-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;-2.067,4.5801,0;-2.933,4.0801,0;-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;-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;-9.8971,4.4103,0;-6.634,12.2583,0;-8.366,10.2583,0;
Duplicates	ChEBI193362
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193362.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193362.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193362.sdf