CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186730_s0 (101228)

Formula C₂₇H₅₅O₉P

MW 554.7

InChIKey XEIBLFIFGABXTL-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 33

Unbranched_Chain 20

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 6.84

logP 5.8091

PSA 152.56

MR 148.669

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -558.97128

PM7_Total_Energy_ev -6897.54578

PM7_Electronic_Energy_ev -68309.18051

PM7_Dipole_Debye 5.5044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 592.68

PM7_COSMO_Volue_cubic_ang 729.77

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 9.47

PM7_Global_Hardness_ev 4.735

PM7_Global_Softness_ev 0.21119324181626187

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -1.18375

PM7_Electrophilicity_ev 2.691911404435058

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

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

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

InChI 1/C27H55O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)34-22-26(30)24-36-37(32,33)35-23-25(29)21-28/h25-26,28-30H,2-24H2,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C27H55O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)34-22-26(30)24-36-37(32,33)35-23-25(29)21-28/h25-26,28-30H,2-24H2,1H3,(H,32,33)/t25-,26+/m0/s1

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,3,22,23,24,25,26,27,1,30,31,32,28,29,33,34,35,36,37/E:(32,33)/F:2,4,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,3,22,23,24,25,26,27,1,30,31,32,28,33,29,34,35,36,37/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;;s22s24;s23s25;d1;;s22;s26;s27;;s1s23;s24;s25;d29s33s35s36;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;s27;s30;s31;s32;s33;/rC:;14.5884,-10.7321,0;-.5,-.866,0;13.7224,-10.2321,0;-1,-1.7321,0;12.8564,-9.7321,0;-.134,-2.2321,0;11.9904,-9.2321,0;.7321,-2.7321,0;11.1243,-8.7321,0;1.5981,-3.2321,0;10.2583,-8.2321,0;2.4641,-3.7321,0;9.3923,-7.7321,0;3.3301,-4.2321,0;8.5263,-7.2321,0;4.1962,-4.7321,0;7.6603,-6.7321,0;5.0622,-5.2321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;-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;14.8384,-10.299,0;14.3384,-11.1651,0;15.0215,-10.9821,0;-.067,-1.116,0;-.933,-.616,0;13.4724,-10.6651,0;13.9724,-9.799,0;-1.433,-1.4821,0;-1.25,-2.1651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.116,-1.799,0;-.384,-2.6651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.9821,-2.299,0;.4821,-3.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;2.7141,-3.299,0;2.2141,-4.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;7.4102,-7.1651,0;7.9103,-6.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;-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 ChEBI186730_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186730_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186730_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186730_s0.sdf

Formula	C₂₇H₅₅O₉P
MW	554.7
InChIKey	XEIBLFIFGABXTL-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	33
Unbranched_Chain	20
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	6.84
logP	5.8091
PSA	152.56
MR	148.669
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-558.97128
PM7_Total_Energy_ev	-6897.54578
PM7_Electronic_Energy_ev	-68309.18051
PM7_Dipole_Debye	5.5044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	592.68
PM7_COSMO_Volue_cubic_ang	729.77
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	9.47
PM7_Global_Hardness_ev	4.735
PM7_Global_Softness_ev	0.21119324181626187
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-1.18375
PM7_Electrophilicity_ev	2.691911404435058
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] henicosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@H](CO)O)O)O
InChI	1/C27H55O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)34-22-26(30)24-36-37(32,33)35-23-25(29)21-28/h25-26,28-30H,2-24H2,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C27H55O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)34-22-26(30)24-36-37(32,33)35-23-25(29)21-28/h25-26,28-30H,2-24H2,1H3,(H,32,33)/t25-,26+/m0/s1
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,3,22,23,24,25,26,27,1,30,31,32,28,29,33,34,35,36,37/E:(32,33)/F:2,4,6,8,10,12,14,16,18,20,21,19,17,15,13,11,9,7,5,3,22,23,24,25,26,27,1,30,31,32,28,33,29,34,35,36,37/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;;s22s24;s23s25;d1;;s22;s26;s27;;s1s23;s24;s25;d29s33s35s36;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;s27;s30;s31;s32;s33;/rC:;14.5884,-10.7321,0;-.5,-.866,0;13.7224,-10.2321,0;-1,-1.7321,0;12.8564,-9.7321,0;-.134,-2.2321,0;11.9904,-9.2321,0;.7321,-2.7321,0;11.1243,-8.7321,0;1.5981,-3.2321,0;10.2583,-8.2321,0;2.4641,-3.7321,0;9.3923,-7.7321,0;3.3301,-4.2321,0;8.5263,-7.2321,0;4.1962,-4.7321,0;7.6603,-6.7321,0;5.0622,-5.2321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;-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;14.8384,-10.299,0;14.3384,-11.1651,0;15.0215,-10.9821,0;-.067,-1.116,0;-.933,-.616,0;13.4724,-10.6651,0;13.9724,-9.799,0;-1.433,-1.4821,0;-1.25,-2.1651,0;12.6064,-10.1651,0;13.1064,-9.299,0;.116,-1.799,0;-.384,-2.6651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.9821,-2.299,0;.4821,-3.1651,0;10.8743,-9.1651,0;11.3743,-8.299,0;1.8481,-2.799,0;1.3481,-3.6651,0;10.0083,-8.6651,0;10.5083,-7.799,0;2.7141,-3.299,0;2.2141,-4.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;7.4102,-7.1651,0;7.9103,-6.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;-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	ChEBI186730_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186730_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186730_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186730_s0.sdf