CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190534_s0 (104486)

Formula C₂₂H₄₁O₉P

MW 480.53

InChIKey CRUZDGFFENFUKM-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 26

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.4106

PSA 152.56

MR 123.686

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.50219

PM7_Total_Energy_ev -6092.13844

PM7_Electronic_Energy_ev -54885.47154

PM7_Dipole_Debye 7.17554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.831

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 485.42

PM7_COSMO_Volue_cubic_ang 638.46

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 9.831

PM7_Energy_Gap_ev 9.423

PM7_Global_Hardness_ev 4.7115

PM7_Global_Softness_ev 0.21224663058473947

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -1.177875

PM7_Electrophilicity_ev 2.781415711556829

OPENEYE_Name [(2~{S})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (9~{Z},12~{Z})-hexadeca-9,12-dienoate

SMILES C(=CCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O

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

InChI 1/C22H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h4-5,7-8,20-21,23-25H,2-3,6,9-19H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C22H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h4-5,7-8,20-21,23-25H,2-3,6,9-19H2,1H3,(H,27,28)/b5-4-,8-7-/t20-,21-/m0/s1

AuxInfo 1/1/N:6,11,8,3,1,7,2,4,9,12,14,16,15,13,10,17,18,19,20,21,22,5,25,26,27,23,24,28,29,30,31,32/E:(27,28)/F:6,11,8,3,1,7,2,4,9,12,14,16,15,13,10,17,18,19,20,21,22,5,25,26,27,23,28,24,29,30,31,32/rA:73cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6s8;s9;s10;s12;s13;s14s15;;;;;s17s19;s18s20;d5;;s17;s21;s22;;s5s18;s19;s20;d24s28s30s31;s1;s2;s3;s4;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;s22;s25;s26;s27;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-11.4641,11.8564,0;-6,10.3923,0;-9.732,12.8564,0;-7,12.1244,0;-10.5981,12.3564,0;-6.5,11.2583,0;-4,10.3923,0;-8.5,14.7224,0;-12.3301,11.3564,0;-11.0981,13.2224,0;-7.366,10.7583,0;-7.134,14.3564,0;-5.5,9.5263,0;-8.866,13.3564,0;-7.5,12.9904,0;-8,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-11.2141,11.4234,0;-11.7141,12.2894,0;-5.567,10.6423,0;-6.433,10.1423,0;-9.982,13.2894,0;-9.482,12.4234,0;-7.433,11.8744,0;-6.567,12.3744,0;-10.3481,11.9234,0;-6.067,11.5083,0;-12.3301,10.8564,0;-11.5981,13.2224,0;-7.366,10.2583,0;-7.134,14.8564,0;

Duplicates ChEBI190534_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190534_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190534_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190534_s0.sdf

Formula	C₂₂H₄₁O₉P
MW	480.53
InChIKey	CRUZDGFFENFUKM-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	26
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.4106
PSA	152.56
MR	123.686
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.50219
PM7_Total_Energy_ev	-6092.13844
PM7_Electronic_Energy_ev	-54885.47154
PM7_Dipole_Debye	7.17554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.831
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	485.42
PM7_COSMO_Volue_cubic_ang	638.46
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	9.831
PM7_Energy_Gap_ev	9.423
PM7_Global_Hardness_ev	4.7115
PM7_Global_Softness_ev	0.21224663058473947
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-1.177875
PM7_Electrophilicity_ev	2.781415711556829
OPENEYE_Name	[(2~{S})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (9~{Z},12~{Z})-hexadeca-9,12-dienoate
SMILES	C(=CCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C22H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h4-5,7-8,20-21,23-25H,2-3,6,9-19H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C22H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h4-5,7-8,20-21,23-25H,2-3,6,9-19H2,1H3,(H,27,28)/b5-4-,8-7-/t20-,21-/m0/s1
AuxInfo	1/1/N:6,11,8,3,1,7,2,4,9,12,14,16,15,13,10,17,18,19,20,21,22,5,25,26,27,23,24,28,29,30,31,32/E:(27,28)/F:6,11,8,3,1,7,2,4,9,12,14,16,15,13,10,17,18,19,20,21,22,5,25,26,27,23,28,24,29,30,31,32/rA:73cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6s8;s9;s10;s12;s13;s14s15;;;;;s17s19;s18s20;d5;;s17;s21;s22;;s5s18;s19;s20;d24s28s30s31;s1;s2;s3;s4;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;s22;s25;s26;s27;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-11.4641,11.8564,0;-6,10.3923,0;-9.732,12.8564,0;-7,12.1244,0;-10.5981,12.3564,0;-6.5,11.2583,0;-4,10.3923,0;-8.5,14.7224,0;-12.3301,11.3564,0;-11.0981,13.2224,0;-7.366,10.7583,0;-7.134,14.3564,0;-5.5,9.5263,0;-8.866,13.3564,0;-7.5,12.9904,0;-8,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-11.2141,11.4234,0;-11.7141,12.2894,0;-5.567,10.6423,0;-6.433,10.1423,0;-9.982,13.2894,0;-9.482,12.4234,0;-7.433,11.8744,0;-6.567,12.3744,0;-10.3481,11.9234,0;-6.067,11.5083,0;-12.3301,10.8564,0;-11.5981,13.2224,0;-7.366,10.2583,0;-7.134,14.8564,0;
Duplicates	ChEBI190534_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190534_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190534_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190534_s0.sdf