CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190189_s0_t1 (104281)

Formula C₂₈H₄₆O₉P

MW 557.64

InChIKey FIAUZDWOOJXHMA-XAYXSTBCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 85

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 84

Rotat_Bonds 29

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.4

logP 5.0792

PSA 152.56

MR 151.106

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -498.28582

PM7_Total_Energy_ev -6897.99287

PM7_Electronic_Energy_ev -69701.91477

PM7_Dipole_Debye 17.85301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.582

PM7_LUMO_Energy_ev 1.755

PM7_COSMO_Area_square_ang 551.79

PM7_COSMO_Volue_cubic_ang 780.38

PM7_Electron_Affinity_ev -1.755

PM7_Ionization_Energy_ev 5.582

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -1.9135

PM7_Electronigativity_ev 1.9135

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 0.4990435123347417

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] [(2~{R})-3-[(2~{E},6~{E},9~{E},12~{E},15~{E})-docosa-2,6,9,12,15-pentaenoyl]oxy-2-hydroxy-propyl] phosphate

SMILES C(=CCC=CCC=CCCCCCC)CC=CCCC=CC(=O)OCC(COP(=O)([O-])OCC(CO)O)O

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

InChI 1/C28H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)35-23-27(31)25-37-38(33,34)36-24-26(30)22-29/h7-8,10-11,13-14,16-17,20-21,26-27,29-31H,2-6,9,12,15,18-19,22-25H2,1H3,(H,33,34)/p-1/fC28H46O9P/q-1

InChI_3D 1S/C28H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)35-23-27(31)25-37-38(33,34)36-24-26(30)22-29/h7-8,10-11,13-14,16-17,20-21,26-27,29-31H,2-6,9,12,15,18-19,22-25H2,1H3,(H,33,34)/b8-7+,11-10+,14-13+,17-16+,21-20+/t26-,27+/m0/s1

AuxInfo 1/1/N:12,19,21,22,20,18,10,8,16,6,4,14,2,1,13,3,5,15,7,9,17,23,24,25,26,27,28,11,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s7;w8;;;s1s3;s2s4;s5s7;s6s8;w9s11;s10;s12;s18;s19;s20s21;;;;;s23s25;s24s26;d11;;s23;s27;s28;;s11s24;s25;s26;d30s34s36s37;s1;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s32;s33;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-2,5.1962,0;-2.5,-4.3301,0;-3.5,6.0622,0;-8.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-3,5.1962,0;-3.5,-4.3301,0;-7.5,-4.3301,0;-4.5,-4.3301,0;-6.5,-4.3301,0;-5.5,-4.3301,0;-9,13.8564,0;-5,6.9282,0;-8,12.1244,0;-6,8.6603,0;-8.5,12.9904,0;-5.5,7.7942,0;-3,6.9282,0;-7.866,9.8923,0;-9.5,14.7224,0;-7.634,13.4904,0;-6.366,7.2942,0;-6.134,10.8923,0;-4.5,6.0622,0;-7.5,11.2583,0;-6.5,9.5263,0;-7,10.3923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.25,-3.0311,0;-1.75,5.6292,0;-2.25,-4.7631,0;-8.5,-3.8301,0;-8.5,-4.8301,0;-9,-4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-3.25,4.7631,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-6.5,-4.8301,0;-6.5,-3.8301,0;-5.5,-3.8301,0;-5.5,-4.8301,0;-9.433,13.6064,0;-8.567,14.1064,0;-4.567,7.1782,0;-5.433,6.6782,0;-7.567,12.3744,0;-8.433,11.8744,0;-6.433,8.4103,0;-5.567,8.9103,0;-8.933,12.7404,0;-5.067,8.0442,0;-10,14.7224,0;-7.634,13.9904,0;-6.366,6.7942,0;

Duplicates ChEBI190189_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190189_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190189_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190189_s0_t1.sdf

Formula	C₂₈H₄₆O₉P
MW	557.64
InChIKey	FIAUZDWOOJXHMA-XAYXSTBCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	85
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	84
Rotat_Bonds	29
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.4
logP	5.0792
PSA	152.56
MR	151.106
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-498.28582
PM7_Total_Energy_ev	-6897.99287
PM7_Electronic_Energy_ev	-69701.91477
PM7_Dipole_Debye	17.85301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.582
PM7_LUMO_Energy_ev	1.755
PM7_COSMO_Area_square_ang	551.79
PM7_COSMO_Volue_cubic_ang	780.38
PM7_Electron_Affinity_ev	-1.755
PM7_Ionization_Energy_ev	5.582
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-1.9135
PM7_Electronigativity_ev	1.9135
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	0.4990435123347417
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] [(2~{R})-3-[(2~{E},6~{E},9~{E},12~{E},15~{E})-docosa-2,6,9,12,15-pentaenoyl]oxy-2-hydroxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCCCCCC)CC=CCCC=CC(=O)OCC(COP(=O)([O-])OCC(CO)O)O
Canonical_SMILES	CCCCCC/C=C/C/C=C/C/C=C/C/C=C/CC/C=C/C(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C28H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)35-23-27(31)25-37-38(33,34)36-24-26(30)22-29/h7-8,10-11,13-14,16-17,20-21,26-27,29-31H,2-6,9,12,15,18-19,22-25H2,1H3,(H,33,34)/p-1/fC28H46O9P/q-1
InChI_3D	1S/C28H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)35-23-27(31)25-37-38(33,34)36-24-26(30)22-29/h7-8,10-11,13-14,16-17,20-21,26-27,29-31H,2-6,9,12,15,18-19,22-25H2,1H3,(H,33,34)/b8-7+,11-10+,14-13+,17-16+,21-20+/t26-,27+/m0/s1
AuxInfo	1/1/N:12,19,21,22,20,18,10,8,16,6,4,14,2,1,13,3,5,15,7,9,17,23,24,25,26,27,28,11,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s7;w8;;;s1s3;s2s4;s5s7;s6s8;w9s11;s10;s12;s18;s19;s20s21;;;;;s23s25;s24s26;d11;;s23;s27;s28;;s11s24;s25;s26;d30s34s36s37;s1;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s32;s33;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-2,5.1962,0;-2.5,-4.3301,0;-3.5,6.0622,0;-8.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-3,5.1962,0;-3.5,-4.3301,0;-7.5,-4.3301,0;-4.5,-4.3301,0;-6.5,-4.3301,0;-5.5,-4.3301,0;-9,13.8564,0;-5,6.9282,0;-8,12.1244,0;-6,8.6603,0;-8.5,12.9904,0;-5.5,7.7942,0;-3,6.9282,0;-7.866,9.8923,0;-9.5,14.7224,0;-7.634,13.4904,0;-6.366,7.2942,0;-6.134,10.8923,0;-4.5,6.0622,0;-7.5,11.2583,0;-6.5,9.5263,0;-7,10.3923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.25,-3.0311,0;-1.75,5.6292,0;-2.25,-4.7631,0;-8.5,-3.8301,0;-8.5,-4.8301,0;-9,-4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-3.25,4.7631,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-6.5,-4.8301,0;-6.5,-3.8301,0;-5.5,-3.8301,0;-5.5,-4.8301,0;-9.433,13.6064,0;-8.567,14.1064,0;-4.567,7.1782,0;-5.433,6.6782,0;-7.567,12.3744,0;-8.433,11.8744,0;-6.433,8.4103,0;-5.567,8.9103,0;-8.933,12.7404,0;-5.067,8.0442,0;-10,14.7224,0;-7.634,13.9904,0;-6.366,6.7942,0;
Duplicates	ChEBI190189_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190189_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190189_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190189_s0_t1.sdf