CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185825_s0 (100415)

Formula C₂₂H₄₁O₅P

MW 416.54

InChIKey IJSTZKWSILWQEC-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 19

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.66

logP 6.5414

PSA 82.64

MR 117.475

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.53941

PM7_Total_Energy_ev -4911.60394

PM7_Electronic_Energy_ev -44585.4168

PM7_Dipole_Debye 3.9632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev 0.267

PM7_COSMO_Area_square_ang 445.29

PM7_COSMO_Volue_cubic_ang 571.52

PM7_Electron_Affinity_ev -0.267

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 9.9

PM7_Global_Hardness_ev 4.95

PM7_Global_Softness_ev 0.20202020202020202

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -1.2375

PM7_Electrophilicity_ev 2.215200909090909

OPENEYE_Name [(2~{R},5~{R})-2-hydroxy-2-oxo-1,2$l^{5}-oxaphospholan-5-yl]methyl (~{Z})-octadec-9-enoate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC1CCP(=O)(O1)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H]1CC[P@](=O)(O1)O

InChI 1/C22H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-20-21-18-19-28(24,25)27-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-20-21-18-19-28(24,25)27-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)/b10-9-/t21-/m1/s1

AuxInfo 1/1/N:7,12,16,20,22,18,14,9,2,1,8,13,17,21,19,15,10,4,5,11,6,3,23,24,26,27,25,28/E:(24,25)/F:7,12,16,20,22,18,14,9,2,1,8,13,17,21,19,15,10,4,5,11,6,3,23,26,24,27,25,28/rA:69cCCCCCCCCCCCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;;s1;s2;s3;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17s19;s18s20;d3;;s6;;s3s11;s5d24s25s26;s1;s2;s4;s4;s5;s5;s6;s7;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;s26;/rC:-6.6947,10.2525,0;-6.196,11.1192,0;-2.6849,3.33,0;;1.0015,0,0;-.3065,.9518,0;1.804,11.1306,0;-6.1935,9.3872,0;-5.196,11.1207,0;-3.1861,4.1953,0;-1.1837,2.4661,0;.804,11.1292,0;-5.6923,8.5219,0;-4.196,11.1221,0;-3.6874,5.0606,0;-.196,11.1278,0;-5.191,7.6566,0;-3.196,11.1235,0;-4.1886,5.9259,0;-1.196,11.1263,0;-4.6898,6.7912,0;-2.196,11.1249,0;-3.1837,2.4633,0;1.8142,1.8173,0;.5008,1.5426,0;2.9108,.2372,0;-1.6849,3.3314,0;1.3133,.9518,0;-7.1947,10.2518,0;-6.4466,11.5519,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;1.8033,11.6306,0;1.8047,10.6306,0;2.304,11.1313,0;-5.7609,9.6378,0;-6.6262,9.1366,0;-5.1967,11.6206,0;-5.1953,10.6207,0;-3.6188,3.9447,0;-2.7535,4.4459,0;-1.6163,2.2155,0;-.751,2.7167,0;.8047,10.6292,0;.8033,11.6292,0;-5.2596,8.7725,0;-6.1249,8.2712,0;-4.1967,11.6221,0;-4.1953,10.6221,0;-4.12,4.81,0;-3.2547,5.3112,0;-.1953,10.6278,0;-.1967,11.6278,0;-4.7584,7.9072,0;-5.6237,7.4059,0;-3.1967,11.6235,0;-3.1953,10.6235,0;-4.6212,5.6753,0;-3.7559,6.1765,0;-1.1953,10.6263,0;-1.1967,11.6263,0;-4.2572,7.0419,0;-5.1225,6.5406,0;-2.1967,11.6249,0;-2.1953,10.6249,0;3.3158,.5304,0;

Duplicates ChEBI185825_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185825_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185825_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185825_s0.sdf

Formula	C₂₂H₄₁O₅P
MW	416.54
InChIKey	IJSTZKWSILWQEC-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	19
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.66
logP	6.5414
PSA	82.64
MR	117.475
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.53941
PM7_Total_Energy_ev	-4911.60394
PM7_Electronic_Energy_ev	-44585.4168
PM7_Dipole_Debye	3.9632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	0.267
PM7_COSMO_Area_square_ang	445.29
PM7_COSMO_Volue_cubic_ang	571.52
PM7_Electron_Affinity_ev	-0.267
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	9.9
PM7_Global_Hardness_ev	4.95
PM7_Global_Softness_ev	0.20202020202020202
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-1.2375
PM7_Electrophilicity_ev	2.215200909090909
OPENEYE_Name	[(2~{R},5~{R})-2-hydroxy-2-oxo-1,2$l^{5}-oxaphospholan-5-yl]methyl (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC1CCP(=O)(O1)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H]1CC[P@](=O)(O1)O
InChI	1/C22H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-20-21-18-19-28(24,25)27-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-20-21-18-19-28(24,25)27-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)/b10-9-/t21-/m1/s1
AuxInfo	1/1/N:7,12,16,20,22,18,14,9,2,1,8,13,17,21,19,15,10,4,5,11,6,3,23,24,26,27,25,28/E:(24,25)/F:7,12,16,20,22,18,14,9,2,1,8,13,17,21,19,15,10,4,5,11,6,3,23,26,24,27,25,28/rA:69cCCCCCCCCCCCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;;s1;s2;s3;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17s19;s18s20;d3;;s6;;s3s11;s5d24s25s26;s1;s2;s4;s4;s5;s5;s6;s7;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;s26;/rC:-6.6947,10.2525,0;-6.196,11.1192,0;-2.6849,3.33,0;;1.0015,0,0;-.3065,.9518,0;1.804,11.1306,0;-6.1935,9.3872,0;-5.196,11.1207,0;-3.1861,4.1953,0;-1.1837,2.4661,0;.804,11.1292,0;-5.6923,8.5219,0;-4.196,11.1221,0;-3.6874,5.0606,0;-.196,11.1278,0;-5.191,7.6566,0;-3.196,11.1235,0;-4.1886,5.9259,0;-1.196,11.1263,0;-4.6898,6.7912,0;-2.196,11.1249,0;-3.1837,2.4633,0;1.8142,1.8173,0;.5008,1.5426,0;2.9108,.2372,0;-1.6849,3.3314,0;1.3133,.9518,0;-7.1947,10.2518,0;-6.4466,11.5519,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;1.8033,11.6306,0;1.8047,10.6306,0;2.304,11.1313,0;-5.7609,9.6378,0;-6.6262,9.1366,0;-5.1967,11.6206,0;-5.1953,10.6207,0;-3.6188,3.9447,0;-2.7535,4.4459,0;-1.6163,2.2155,0;-.751,2.7167,0;.8047,10.6292,0;.8033,11.6292,0;-5.2596,8.7725,0;-6.1249,8.2712,0;-4.1967,11.6221,0;-4.1953,10.6221,0;-4.12,4.81,0;-3.2547,5.3112,0;-.1953,10.6278,0;-.1967,11.6278,0;-4.7584,7.9072,0;-5.6237,7.4059,0;-3.1967,11.6235,0;-3.1953,10.6235,0;-4.6212,5.6753,0;-3.7559,6.1765,0;-1.1953,10.6263,0;-1.1967,11.6263,0;-4.2572,7.0419,0;-5.1225,6.5406,0;-2.1967,11.6249,0;-2.1953,10.6249,0;3.3158,.5304,0;
Duplicates	ChEBI185825_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185825_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185825_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185825_s0.sdf