CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185827_s0 (100416)

Formula C₂₅H₅₁O₉P

MW 526.65

InChIKey KEMFFHNVIWFEJX-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 31

Unbranched_Chain 18

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 2

XLogP3 0

XLogP 5.85

logP 5.0289

PSA 152.56

MR 139.055

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -549.5927

PM7_Total_Energy_ev -6597.66244

PM7_Electronic_Energy_ev -62401.35744

PM7_Dipole_Debye 5.60355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.79

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 559.54

PM7_COSMO_Volue_cubic_ang 684.5

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 9.79

PM7_Energy_Gap_ev 9.487

PM7_Global_Hardness_ev 4.7435

PM7_Global_Softness_ev 0.21081479919890375

PM7_Chemical_Potential_ev -5.0465

PM7_Electronigativity_ev 5.0465

PM7_Back_Donation_Energy_ev -1.185875

PM7_Electrophilicity_ev 2.684427347949826

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] nonadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O

InChI 1/C25H51O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-24(28)22-34-35(30,31)33-21-23(27)19-26/h23-24,26-28H,2-22H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C25H51O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-24(28)22-34-35(30,31)33-21-23(27)19-26/h23-24,26-28H,2-22H2,1H3,(H,30,31)/t23-,24+/m0/s1

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,3,20,21,22,23,24,25,1,28,29,30,26,27,31,32,33,34,35/E:(30,31)/F:2,4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,3,20,21,22,23,24,25,1,28,29,30,26,31,27,32,33,34,35/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;;;s20s22;s21s23;d1;;s20;s24;s25;;s1s21;s22;s23;d27s31s33s34;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;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;s23;s23;s24;s25;s28;s29;s30;s31;/rC:;-9,-15.5885,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;1,0,0;2.5,6.0622,0;-2.3301,7.6962,0;-.0981,7.5622,0;-.366,3.0981,0;2.866,4.6962,0;-.5,.866,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-.067,-1.116,0;-.933,-.616,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.7141,6.7631,0;-1.2141,7.6292,0;.433,1.4821,0;-.433,1.9821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;-.799,2.8481,0;3.299,4.9462,0;

Duplicates ChEBI185827_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185827_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185827_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185827_s0.sdf

Formula	C₂₅H₅₁O₉P
MW	526.65
InChIKey	KEMFFHNVIWFEJX-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	31
Unbranched_Chain	18
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	2
XLogP3	0
XLogP	5.85
logP	5.0289
PSA	152.56
MR	139.055
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-549.5927
PM7_Total_Energy_ev	-6597.66244
PM7_Electronic_Energy_ev	-62401.35744
PM7_Dipole_Debye	5.60355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.79
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	559.54
PM7_COSMO_Volue_cubic_ang	684.5
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	9.79
PM7_Energy_Gap_ev	9.487
PM7_Global_Hardness_ev	4.7435
PM7_Global_Softness_ev	0.21081479919890375
PM7_Chemical_Potential_ev	-5.0465
PM7_Electronigativity_ev	5.0465
PM7_Back_Donation_Energy_ev	-1.185875
PM7_Electrophilicity_ev	2.684427347949826
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] nonadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C25H51O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-24(28)22-34-35(30,31)33-21-23(27)19-26/h23-24,26-28H,2-22H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C25H51O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-24(28)22-34-35(30,31)33-21-23(27)19-26/h23-24,26-28H,2-22H2,1H3,(H,30,31)/t23-,24+/m0/s1
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,3,20,21,22,23,24,25,1,28,29,30,26,27,31,32,33,34,35/E:(30,31)/F:2,4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,3,20,21,22,23,24,25,1,28,29,30,26,31,27,32,33,34,35/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;;;s20s22;s21s23;d1;;s20;s24;s25;;s1s21;s22;s23;d27s31s33s34;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;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;s23;s23;s24;s25;s28;s29;s30;s31;/rC:;-9,-15.5885,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;1,0,0;2.5,6.0622,0;-2.3301,7.6962,0;-.0981,7.5622,0;-.366,3.0981,0;2.866,4.6962,0;-.5,.866,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-.067,-1.116,0;-.933,-.616,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.7141,6.7631,0;-1.2141,7.6292,0;.433,1.4821,0;-.433,1.9821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;-.799,2.8481,0;3.299,4.9462,0;
Duplicates	ChEBI185827_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185827_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185827_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185827_s0.sdf