CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184769_s0 (99465)

Formula C₂₈H₅₇O₉P

MW 568.73

InChIKey SLMZPWURDILDNG-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 34

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 2

XLogP3 0

XLogP 7.34

logP 6.1992

PSA 152.56

MR 153.476

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -558.83035

PM7_Total_Energy_ev -7047.41212

PM7_Electronic_Energy_ev -68638.40303

PM7_Dipole_Debye 3.16941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.966

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 622.09

PM7_COSMO_Volue_cubic_ang 764.72

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 9.966

PM7_Energy_Gap_ev 9.504

PM7_Global_Hardness_ev 4.752

PM7_Global_Softness_ev 0.21043771043771045

PM7_Chemical_Potential_ev -5.214

PM7_Electronigativity_ev 5.214

PM7_Back_Donation_Energy_ev -1.188

PM7_Electrophilicity_ev 2.8604583333333333

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

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

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

InChI 1/C28H57O9P/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/h26-27,29-31H,2-25H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C28H57O9P/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/h26-27,29-31H,2-25H2,1H3,(H,33,34)/t26-,27+/m0/s1

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,5,3,23,24,25,26,27,28,1,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:2,4,6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,5,3,23,24,25,26,27,28,1,31,32,33,29,34,30,35,36,37,38/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;;;s23s25;s24s26;d1;;s23;s27;s28;;s1s24;s25;s26;d30s34s36s37;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;s24;s25;s25;s26;s26;s27;s28;s31;s32;s33;s34;/rC:;15.4545,-11.2321,0;-.5,-.866,0;14.5884,-10.7321,0;-1,-1.7321,0;13.7224,-10.2321,0;-.134,-2.2321,0;12.8564,-9.7321,0;.7321,-2.7321,0;11.9904,-9.2321,0;1.5981,-3.2321,0;11.1243,-8.7321,0;2.4641,-3.7321,0;10.2583,-8.2321,0;3.3301,-4.2321,0;9.3923,-7.7321,0;4.1962,-4.7321,0;8.5263,-7.2321,0;5.0622,-5.2321,0;7.6603,-6.7321,0;5.9282,-5.7321,0;6.7942,-6.2321,0;-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;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-.067,-1.116,0;-.933,-.616,0;14.3384,-11.1651,0;14.8384,-10.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;13.4724,-10.6651,0;13.9724,-9.799,0;.116,-1.799,0;-.384,-2.6651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.9821,-2.299,0;.4821,-3.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.8743,-9.1651,0;11.3743,-8.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;7.4102,-7.1651,0;7.9103,-6.299,0;6.1782,-5.299,0;5.6782,-6.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;-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 ChEBI184769_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184769_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184769_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184769_s0.sdf

Formula	C₂₈H₅₇O₉P
MW	568.73
InChIKey	SLMZPWURDILDNG-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	34
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	2
XLogP3	0
XLogP	7.34
logP	6.1992
PSA	152.56
MR	153.476
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-558.83035
PM7_Total_Energy_ev	-7047.41212
PM7_Electronic_Energy_ev	-68638.40303
PM7_Dipole_Debye	3.16941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.966
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	622.09
PM7_COSMO_Volue_cubic_ang	764.72
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	9.966
PM7_Energy_Gap_ev	9.504
PM7_Global_Hardness_ev	4.752
PM7_Global_Softness_ev	0.21043771043771045
PM7_Chemical_Potential_ev	-5.214
PM7_Electronigativity_ev	5.214
PM7_Back_Donation_Energy_ev	-1.188
PM7_Electrophilicity_ev	2.8604583333333333
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] docosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C28H57O9P/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/h26-27,29-31H,2-25H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C28H57O9P/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/h26-27,29-31H,2-25H2,1H3,(H,33,34)/t26-,27+/m0/s1
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,5,3,23,24,25,26,27,28,1,31,32,33,29,30,34,35,36,37,38/E:(33,34)/F:2,4,6,8,10,12,14,16,18,20,22,21,19,17,15,13,11,9,7,5,3,23,24,25,26,27,28,1,31,32,33,29,34,30,35,36,37,38/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;;;s23s25;s24s26;d1;;s23;s27;s28;;s1s24;s25;s26;d30s34s36s37;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;s24;s25;s25;s26;s26;s27;s28;s31;s32;s33;s34;/rC:;15.4545,-11.2321,0;-.5,-.866,0;14.5884,-10.7321,0;-1,-1.7321,0;13.7224,-10.2321,0;-.134,-2.2321,0;12.8564,-9.7321,0;.7321,-2.7321,0;11.9904,-9.2321,0;1.5981,-3.2321,0;11.1243,-8.7321,0;2.4641,-3.7321,0;10.2583,-8.2321,0;3.3301,-4.2321,0;9.3923,-7.7321,0;4.1962,-4.7321,0;8.5263,-7.2321,0;5.0622,-5.2321,0;7.6603,-6.7321,0;5.9282,-5.7321,0;6.7942,-6.2321,0;-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;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;-.067,-1.116,0;-.933,-.616,0;14.3384,-11.1651,0;14.8384,-10.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;13.4724,-10.6651,0;13.9724,-9.799,0;.116,-1.799,0;-.384,-2.6651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.9821,-2.299,0;.4821,-3.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.8743,-9.1651,0;11.3743,-8.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;10.0083,-8.6651,0;10.5083,-7.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;9.1423,-8.1651,0;9.6423,-7.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;7.4102,-7.1651,0;7.9103,-6.299,0;6.1782,-5.299,0;5.6782,-6.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;-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	ChEBI184769_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184769_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184769_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184769_s0.sdf