CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185912_s0 (100497)

Formula C₂₅H₄₁O₇P

MW 484.57

InChIKey BAJTXVWXVJSULG-LKHHGCNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 24

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 5.7017

PSA 123.1

MR 134.438

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.56329

PM7_Total_Energy_ev -5869.00306

PM7_Electronic_Energy_ev -54224.81252

PM7_Dipole_Debye 4.01804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 488.72

PM7_COSMO_Volue_cubic_ang 660.06

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 9.482

PM7_Global_Hardness_ev 4.741

PM7_Global_Softness_ev 0.21092596498628982

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -1.18525

PM7_Electrophilicity_ev 2.45015819447374

OPENEYE_Name [(2~{S})-2-hydroxy-3-phosphonooxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@@H](COP(=O)(O)O)O

InChI 1/C25H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h6-7,9-10,12-13,15-16,18-19,24,26H,2-5,8,11,14,17,20-23H2,1H3,(H2,28,29,30)/f/h28-29H

InChI_3D 1S/C25H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h6-7,9-10,12-13,15-16,18-19,24,26H,2-5,8,11,14,17,20-23H2,1H3,(H2,28,29,30)/b7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1

AuxInfo 1/1/N:12,20,22,21,18,10,8,16,6,4,14,2,1,13,3,5,15,7,9,17,19,23,24,25,11,28,26,27,29,30,31,32,33/E:(28,29,30)/F:12,20,22,21,18,10,8,16,6,4,14,2,1,13,3,5,15,7,9,17,19,23,24,25,11,28,26,29,30,27,31,32,33/E:(28,29)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11s17;s12;s18;s20s21;;;s23s24;d11;;s25;;;s11s23;s24;d27s29s30s32;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;s28;s29;s30;/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;1,-5.1962,0;-1,5.1962,0;2,-5.1962,0;-2.5,7.7942,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;2.5,-6.0622,0;-2,6.9282,0;4,-8.6603,0;3,-6.9282,0;3.5,-7.7942,0;-4,8.6603,0;-5,10.3923,0;-4.5,9.5263,0;-2,8.6603,0;-6.5,12.9904,0;-5.366,9.0263,0;-5.134,12.6244,0;-6.866,11.6244,0;-3.5,7.7942,0;-5.5,11.2583,0;-6,12.1244,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;.75,-5.6292,0;-.5,5.1962,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;-1.933,5.8122,0;-1.067,6.3122,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.567,7.1782,0;-2.433,6.6782,0;4.433,-8.4103,0;3.567,-8.9103,0;2.567,-7.1782,0;3.433,-6.6782,0;3.933,-7.5442,0;3.067,-8.0442,0;-3.567,8.9103,0;-4.433,8.4103,0;-5.433,10.1423,0;-4.567,10.6423,0;-4.067,9.7763,0;-5.366,8.5263,0;-5.134,13.1244,0;-6.866,11.1244,0;

Duplicates ChEBI185912_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185912_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185912_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185912_s0.sdf

Formula	C₂₅H₄₁O₇P
MW	484.57
InChIKey	BAJTXVWXVJSULG-LKHHGCNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	24
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	5.7017
PSA	123.1
MR	134.438
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.56329
PM7_Total_Energy_ev	-5869.00306
PM7_Electronic_Energy_ev	-54224.81252
PM7_Dipole_Debye	4.01804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	488.72
PM7_COSMO_Volue_cubic_ang	660.06
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	9.482
PM7_Global_Hardness_ev	4.741
PM7_Global_Softness_ev	0.21092596498628982
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-1.18525
PM7_Electrophilicity_ev	2.45015819447374
OPENEYE_Name	[(2~{S})-2-hydroxy-3-phosphonooxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COP(=O)(O)O)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@@H](COP(=O)(O)O)O
InChI	1/C25H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h6-7,9-10,12-13,15-16,18-19,24,26H,2-5,8,11,14,17,20-23H2,1H3,(H2,28,29,30)/f/h28-29H
InChI_3D	1S/C25H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h6-7,9-10,12-13,15-16,18-19,24,26H,2-5,8,11,14,17,20-23H2,1H3,(H2,28,29,30)/b7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1
AuxInfo	1/1/N:12,20,22,21,18,10,8,16,6,4,14,2,1,13,3,5,15,7,9,17,19,23,24,25,11,28,26,27,29,30,31,32,33/E:(28,29,30)/F:12,20,22,21,18,10,8,16,6,4,14,2,1,13,3,5,15,7,9,17,19,23,24,25,11,28,26,29,30,27,31,32,33/E:(28,29)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11s17;s12;s18;s20s21;;;s23s24;d11;;s25;;;s11s23;s24;d27s29s30s32;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;s28;s29;s30;/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;1,-5.1962,0;-1,5.1962,0;2,-5.1962,0;-2.5,7.7942,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;2.5,-6.0622,0;-2,6.9282,0;4,-8.6603,0;3,-6.9282,0;3.5,-7.7942,0;-4,8.6603,0;-5,10.3923,0;-4.5,9.5263,0;-2,8.6603,0;-6.5,12.9904,0;-5.366,9.0263,0;-5.134,12.6244,0;-6.866,11.6244,0;-3.5,7.7942,0;-5.5,11.2583,0;-6,12.1244,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;.75,-5.6292,0;-.5,5.1962,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;-1.933,5.8122,0;-1.067,6.3122,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.567,7.1782,0;-2.433,6.6782,0;4.433,-8.4103,0;3.567,-8.9103,0;2.567,-7.1782,0;3.433,-6.6782,0;3.933,-7.5442,0;3.067,-8.0442,0;-3.567,8.9103,0;-4.433,8.4103,0;-5.433,10.1423,0;-4.567,10.6423,0;-4.067,9.7763,0;-5.366,8.5263,0;-5.134,13.1244,0;-6.866,11.1244,0;
Duplicates	ChEBI185912_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185912_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185912_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185912_s0.sdf