CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183041_s0 (97924)

Formula C₂₈H₄₅O₉P

MW 556.63

InChIKey MGCOSBZSSKOQOR-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 82

Rotat_Bonds 28

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 3

logP 4.8552

PSA 152.56

MR 150.632

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.42105

PM7_Total_Energy_ev -6880.81474

PM7_Electronic_Energy_ev -69340.78774

PM7_Dipole_Debye 6.19554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 548.87

PM7_COSMO_Volue_cubic_ang 734.49

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 9.039

PM7_Global_Hardness_ev 4.5195

PM7_Global_Softness_ev 0.22126341409447947

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.129875

PM7_Electrophilicity_ev 2.739855321385109

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

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

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

InChI 1/C28H45O9P/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/h3-4,6-7,9-10,12-13,15-16,18-19,26-27,29-31H,2,5,8,11,14,17,20-25H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C28H45O9P/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/h3-4,6-7,9-10,12-13,15-16,18-19,26-27,29-31H,2,5,8,11,14,17,20-25H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-,27+/m0/s1

AuxInfo 1/1/N:14,20,11,9,18,7,5,16,3,1,15,2,4,17,6,8,19,10,12,21,22,23,24,25,26,27,28,13,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:14,20,11,9,18,7,5,16,3,1,15,2,4,17,6,8,19,10,12,21,22,23,24,25,26,27,28,13,31,32,33,29,34,30,35,36,37,38/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s21;;;;;s23s25;s24s26;d13;;s23;s27;s28;;s13s24;s25;s26;d30s34s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-1.5,7.7942,0;-3,10.3923,0;-4.5,-4.3301,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-2,8.6603,0;-2.5,9.5263,0;-9.9641,12.7224,0;-4.5,11.2583,0;-8.232,13.7224,0;-5.5,12.9904,0;-9.0981,13.2224,0;-5,12.1244,0;-2.5,11.2583,0;-7,15.5885,0;-10.8301,12.2224,0;-9.5981,14.0885,0;-5.866,11.6244,0;-5.634,15.2224,0;-4,10.3923,0;-7.366,14.2224,0;-6,13.8564,0;-6.5,14.7224,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;-6,-2.5981,0;-1,7.7942,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.433,8.4103,0;-1.567,8.9103,0;-2.067,9.7763,0;-2.933,9.2763,0;-9.7141,12.2894,0;-10.2141,13.1555,0;-4.067,11.5083,0;-4.933,11.0083,0;-8.482,14.1555,0;-7.982,13.2894,0;-5.933,12.7404,0;-5.067,13.2404,0;-8.8481,12.7894,0;-4.567,12.3744,0;-10.8301,11.7224,0;-10.0981,14.0885,0;-5.866,11.1244,0;-5.634,15.7224,0;

Duplicates ChEBI183041_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183041_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183041_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183041_s0.sdf

Formula	C₂₈H₄₅O₉P
MW	556.63
InChIKey	MGCOSBZSSKOQOR-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	82
Rotat_Bonds	28
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	3
logP	4.8552
PSA	152.56
MR	150.632
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.42105
PM7_Total_Energy_ev	-6880.81474
PM7_Electronic_Energy_ev	-69340.78774
PM7_Dipole_Debye	6.19554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	548.87
PM7_COSMO_Volue_cubic_ang	734.49
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	9.039
PM7_Global_Hardness_ev	4.5195
PM7_Global_Softness_ev	0.22126341409447947
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.129875
PM7_Electrophilicity_ev	2.739855321385109
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C28H45O9P/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/h3-4,6-7,9-10,12-13,15-16,18-19,26-27,29-31H,2,5,8,11,14,17,20-25H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C28H45O9P/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/h3-4,6-7,9-10,12-13,15-16,18-19,26-27,29-31H,2,5,8,11,14,17,20-25H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-,27+/m0/s1
AuxInfo	1/1/N:14,20,11,9,18,7,5,16,3,1,15,2,4,17,6,8,19,10,12,21,22,23,24,25,26,27,28,13,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:14,20,11,9,18,7,5,16,3,1,15,2,4,17,6,8,19,10,12,21,22,23,24,25,26,27,28,13,31,32,33,29,34,30,35,36,37,38/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s21;;;;;s23s25;s24s26;d13;;s23;s27;s28;;s13s24;s25;s26;d30s34s36s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-5,-1.7321,0;-2,6.9282,0;-5.5,-2.5981,0;-1.5,7.7942,0;-3,10.3923,0;-4.5,-4.3301,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-5,-3.4641,0;-2,8.6603,0;-2.5,9.5263,0;-9.9641,12.7224,0;-4.5,11.2583,0;-8.232,13.7224,0;-5.5,12.9904,0;-9.0981,13.2224,0;-5,12.1244,0;-2.5,11.2583,0;-7,15.5885,0;-10.8301,12.2224,0;-9.5981,14.0885,0;-5.866,11.6244,0;-5.634,15.2224,0;-4,10.3923,0;-7.366,14.2224,0;-6,13.8564,0;-6.5,14.7224,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-2.75,-2.1651,0;-.5,5.1962,0;-5.25,-1.299,0;-2.5,6.9282,0;-6,-2.5981,0;-1,7.7942,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-2.433,8.4103,0;-1.567,8.9103,0;-2.067,9.7763,0;-2.933,9.2763,0;-9.7141,12.2894,0;-10.2141,13.1555,0;-4.067,11.5083,0;-4.933,11.0083,0;-8.482,14.1555,0;-7.982,13.2894,0;-5.933,12.7404,0;-5.067,13.2404,0;-8.8481,12.7894,0;-4.567,12.3744,0;-10.8301,11.7224,0;-10.0981,14.0885,0;-5.866,11.1244,0;-5.634,15.7224,0;
Duplicates	ChEBI183041_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183041_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183041_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183041_s0.sdf