CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190189_s0_t0 (104280)

Formula C₂₈H₄₇O₉P

MW 558.65

InChIKey JARWVWSFACEHPI-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 5.0792

PSA 152.56

MR 151.106

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.30612

PM7_Total_Energy_ev -6908.8598

PM7_Electronic_Energy_ev -70819.80655

PM7_Dipole_Debye 3.44712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 546.93

PM7_COSMO_Volue_cubic_ang 755.11

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 8.844

PM7_Global_Hardness_ev 4.422

PM7_Global_Softness_ev 0.2261420171867933

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.1055

PM7_Electrophilicity_ev 2.740380936227951

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (3~{E},6~{E},9~{E},12~{E},15~{E})-docosa-3,6,9,12,15-pentaenoate

SMILES C(=CCC=CCC=CCCCCCC)CC=CCC=CCC(=O)OCC(COP(=O)(O)OCC(CO)O)O

Canonical_SMILES CCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC(=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/h7-8,10-11,13-14,16-17,19-20,26-27,29-31H,2-6,9,12,15,18,21-25H2,1H3,(H,33,34)/f/h33H

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/h7-8,10-11,13-14,16-17,19-20,26-27,29-31H,2-6,9,12,15,18,21-25H2,1H3,(H,33,34)/b8-7+,11-10+,14-13+,17-16+,20-19+/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:12,19,21,22,20,18,10,8,16,6,4,14,2,1,13,3,5,15,7,9,17,23,24,25,26,27,28,11,31,32,33,29,34,30,35,36,37,38/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s1s3;s2s4;s5s7;s6s8;s9s11;s10;s12;s18;s19;s20s21;;;;;s23s25;s24s26;d11;;s23;s27;s28;;s11s24;s25;s26;d30s34s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;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;s28;s31;s32;s33;s34;/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;-1,5.1962,0;-2.5,-4.3301,0;-2,6.9282,0;-8.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-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;-8.9641,9.2583,0;-3.5,7.7942,0;-7.232,10.2583,0;-4.5,9.5263,0;-8.0981,9.7583,0;-4,8.6603,0;-1.5,7.7942,0;-6,12.1244,0;-9.8301,8.7583,0;-8.5981,10.6244,0;-4.866,8.1603,0;-4.634,11.7583,0;-3,6.9282,0;-6.366,10.7583,0;-5,10.3923,0;-5.5,11.2583,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,4.3301,0;-2.25,-3.0311,0;-.5,5.1962,0;-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;-1.933,5.8122,0;-1.067,6.3122,0;-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;-8.7141,8.8253,0;-9.2141,9.6913,0;-3.067,8.0442,0;-3.933,7.5442,0;-7.482,10.6913,0;-6.982,9.8253,0;-4.933,9.2763,0;-4.067,9.7763,0;-7.8481,9.3253,0;-3.567,8.9103,0;-9.8301,8.2583,0;-9.0981,10.6244,0;-4.866,7.6603,0;-4.634,12.2583,0;

Duplicates ChEBI190189_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190189_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190189_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190189_s0_t0.sdf

Formula	C₂₈H₄₇O₉P
MW	558.65
InChIKey	JARWVWSFACEHPI-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	5.0792
PSA	152.56
MR	151.106
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.30612
PM7_Total_Energy_ev	-6908.8598
PM7_Electronic_Energy_ev	-70819.80655
PM7_Dipole_Debye	3.44712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	546.93
PM7_COSMO_Volue_cubic_ang	755.11
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	8.844
PM7_Global_Hardness_ev	4.422
PM7_Global_Softness_ev	0.2261420171867933
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.1055
PM7_Electrophilicity_ev	2.740380936227951
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (3~{E},6~{E},9~{E},12~{E},15~{E})-docosa-3,6,9,12,15-pentaenoate
SMILES	C(=CCC=CCC=CCCCCCC)CC=CCC=CCC(=O)OCC(COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CCCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC(=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/h7-8,10-11,13-14,16-17,19-20,26-27,29-31H,2-6,9,12,15,18,21-25H2,1H3,(H,33,34)/f/h33H
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/h7-8,10-11,13-14,16-17,19-20,26-27,29-31H,2-6,9,12,15,18,21-25H2,1H3,(H,33,34)/b8-7+,11-10+,14-13+,17-16+,20-19+/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:12,19,21,22,20,18,10,8,16,6,4,14,2,1,13,3,5,15,7,9,17,23,24,25,26,27,28,11,31,32,33,29,34,30,35,36,37,38/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s1s3;s2s4;s5s7;s6s8;s9s11;s10;s12;s18;s19;s20s21;;;;;s23s25;s24s26;d11;;s23;s27;s28;;s11s24;s25;s26;d30s34s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;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;s28;s31;s32;s33;s34;/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;-1,5.1962,0;-2.5,-4.3301,0;-2,6.9282,0;-8.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-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;-8.9641,9.2583,0;-3.5,7.7942,0;-7.232,10.2583,0;-4.5,9.5263,0;-8.0981,9.7583,0;-4,8.6603,0;-1.5,7.7942,0;-6,12.1244,0;-9.8301,8.7583,0;-8.5981,10.6244,0;-4.866,8.1603,0;-4.634,11.7583,0;-3,6.9282,0;-6.366,10.7583,0;-5,10.3923,0;-5.5,11.2583,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,4.3301,0;-2.25,-3.0311,0;-.5,5.1962,0;-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;-1.933,5.8122,0;-1.067,6.3122,0;-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;-8.7141,8.8253,0;-9.2141,9.6913,0;-3.067,8.0442,0;-3.933,7.5442,0;-7.482,10.6913,0;-6.982,9.8253,0;-4.933,9.2763,0;-4.067,9.7763,0;-7.8481,9.3253,0;-3.567,8.9103,0;-9.8301,8.2583,0;-9.0981,10.6244,0;-4.866,7.6603,0;-4.634,12.2583,0;
Duplicates	ChEBI190189_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190189_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190189_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190189_s0_t0.sdf