CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187835 (102234)

Formula C₂₈H₅₃O₉P

MW 564.7

InChIKey DQLZFJTVJNXVFN-MJHPXVFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 32

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.88

logP 6.9616

PSA 146.24

MR 151.552

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -555.22813

PM7_Total_Energy_ev -6993.90892

PM7_Electronic_Energy_ev -69737.53321

PM7_Dipole_Debye 6.84166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.152

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 598.28

PM7_COSMO_Volue_cubic_ang 758.61

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 10.152

PM7_Energy_Gap_ev 9.769

PM7_Global_Hardness_ev 4.8845

PM7_Global_Softness_ev 0.20472924557273006

PM7_Chemical_Potential_ev -5.2675

PM7_Electronigativity_ev 5.2675

PM7_Back_Donation_Energy_ev -1.221125

PM7_Electrophilicity_ev 2.840265764151909

OPENEYE_Name [(2~{R})-2-(9-oxononanoyloxy)-3-phosphonooxy-propyl] hexadecanoate

SMILES C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=O)COP(=O)(O)O

InChI 1/C28H53O9P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-27(30)35-24-26(25-36-38(32,33)34)37-28(31)22-19-16-13-14-17-20-23-29/h23,26H,2-22,24-25H2,1H3,(H2,32,33,34)/f/h32-33H

InChI_3D 1S/C28H53O9P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-27(30)35-24-26(25-36-38(32,33)34)37-28(31)22-19-16-13-14-17-20-23-29/h23,26H,2-22,24-25H2,1H3,(H2,32,33,34)/t26-/m1/s1

AuxInfo 1/1/N:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,1,26,27,28,2,3,29,30,31,32,33,34,35,37,36,38/E:(32,33,34)/F:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,1,26,27,28,2,3,29,30,31,33,34,32,35,37,36,38/E:(32,33)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16;s18;s19;s20;s21;s22;s23s24;;;s26s27;d1;d2;d3;;;;s2s26;s3s28;s27;d32s33s34s37;s1;s4;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;s27;s28;s33;s34;/rC:;-3.7679,-9.7942,0;-4,-6.9282,0;9.2224,-17.2942,0;-.5,-.866,0;-2.9019,-10.2942,0;-3.5,-6.0622,0;8.3564,-16.7942,0;-1,-1.7321,0;-2.0359,-10.7942,0;-3,-5.1962,0;7.4904,-16.2942,0;-1.5,-2.5981,0;-1.1699,-11.2942,0;-2.5,-4.3301,0;6.6244,-15.7942,0;-2,-3.4641,0;-.3038,-11.7942,0;5.7583,-15.2942,0;.5622,-12.2942,0;4.8923,-14.7942,0;1.4282,-12.7942,0;4.0263,-14.2942,0;2.2942,-13.2942,0;3.1603,-13.7942,0;-4.634,-8.2942,0;-6.366,-7.2942,0;-5.5,-7.7942,0;1,0,0;-4.634,-10.2942,0;-3.5,-7.7942,0;-8.9641,-5.7942,0;-8.5981,-7.1603,0;-7.5981,-5.4282,0;-3.7679,-8.7942,0;-5,-6.9282,0;-7.232,-6.7942,0;-8.0981,-6.2942,0;-.25,.433,0;9.4724,-16.8612,0;8.9724,-17.7272,0;9.6554,-17.5442,0;-.933,-.616,0;-.067,-1.116,0;-3.1519,-10.7272,0;-2.6519,-9.8612,0;-3.067,-6.3122,0;-3.933,-5.8122,0;8.1064,-17.2272,0;8.6064,-16.3612,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.2859,-11.2272,0;-1.7859,-10.3612,0;-2.567,-5.4462,0;-3.433,-4.9462,0;7.2404,-16.7272,0;7.7404,-15.8612,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.4199,-11.7272,0;-.9199,-10.8612,0;-2.067,-4.5801,0;-2.933,-4.0801,0;6.3744,-16.2272,0;6.8744,-15.3612,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.5538,-12.2272,0;-.0538,-11.3612,0;5.5083,-15.7272,0;6.0083,-14.8612,0;.8122,-11.8612,0;.3122,-12.7272,0;4.6423,-15.2272,0;5.1423,-14.3612,0;1.6782,-12.3612,0;1.1782,-13.2272,0;3.7763,-14.7272,0;4.2763,-13.8612,0;2.5442,-12.8612,0;2.0442,-13.7272,0;2.9103,-14.2272,0;3.4103,-13.3612,0;-4.884,-8.7272,0;-4.384,-7.8612,0;-6.116,-6.8612,0;-6.616,-7.7272,0;-5.75,-8.2272,0;-9.0981,-7.1603,0;-7.0981,-5.4282,0;

Duplicates ChEBI187835

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187835.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187835.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187835.sdf

Formula	C₂₈H₅₃O₉P
MW	564.7
InChIKey	DQLZFJTVJNXVFN-MJHPXVFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	32
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.88
logP	6.9616
PSA	146.24
MR	151.552
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-555.22813
PM7_Total_Energy_ev	-6993.90892
PM7_Electronic_Energy_ev	-69737.53321
PM7_Dipole_Debye	6.84166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.152
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	598.28
PM7_COSMO_Volue_cubic_ang	758.61
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	10.152
PM7_Energy_Gap_ev	9.769
PM7_Global_Hardness_ev	4.8845
PM7_Global_Softness_ev	0.20472924557273006
PM7_Chemical_Potential_ev	-5.2675
PM7_Electronigativity_ev	5.2675
PM7_Back_Donation_Energy_ev	-1.221125
PM7_Electrophilicity_ev	2.840265764151909
OPENEYE_Name	[(2~{R})-2-(9-oxononanoyloxy)-3-phosphonooxy-propyl] hexadecanoate
SMILES	C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=O)COP(=O)(O)O
InChI	1/C28H53O9P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-27(30)35-24-26(25-36-38(32,33)34)37-28(31)22-19-16-13-14-17-20-23-29/h23,26H,2-22,24-25H2,1H3,(H2,32,33,34)/f/h32-33H
InChI_3D	1S/C28H53O9P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-27(30)35-24-26(25-36-38(32,33)34)37-28(31)22-19-16-13-14-17-20-23-29/h23,26H,2-22,24-25H2,1H3,(H2,32,33,34)/t26-/m1/s1
AuxInfo	1/1/N:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,1,26,27,28,2,3,29,30,31,32,33,34,35,37,36,38/E:(32,33,34)/F:4,8,12,16,19,21,23,25,24,22,20,18,17,13,14,15,9,10,11,5,6,7,1,26,27,28,2,3,29,30,31,33,34,32,35,37,36,38/E:(32,33)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16;s18;s19;s20;s21;s22;s23s24;;;s26s27;d1;d2;d3;;;;s2s26;s3s28;s27;d32s33s34s37;s1;s4;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;s27;s28;s33;s34;/rC:;-3.7679,-9.7942,0;-4,-6.9282,0;9.2224,-17.2942,0;-.5,-.866,0;-2.9019,-10.2942,0;-3.5,-6.0622,0;8.3564,-16.7942,0;-1,-1.7321,0;-2.0359,-10.7942,0;-3,-5.1962,0;7.4904,-16.2942,0;-1.5,-2.5981,0;-1.1699,-11.2942,0;-2.5,-4.3301,0;6.6244,-15.7942,0;-2,-3.4641,0;-.3038,-11.7942,0;5.7583,-15.2942,0;.5622,-12.2942,0;4.8923,-14.7942,0;1.4282,-12.7942,0;4.0263,-14.2942,0;2.2942,-13.2942,0;3.1603,-13.7942,0;-4.634,-8.2942,0;-6.366,-7.2942,0;-5.5,-7.7942,0;1,0,0;-4.634,-10.2942,0;-3.5,-7.7942,0;-8.9641,-5.7942,0;-8.5981,-7.1603,0;-7.5981,-5.4282,0;-3.7679,-8.7942,0;-5,-6.9282,0;-7.232,-6.7942,0;-8.0981,-6.2942,0;-.25,.433,0;9.4724,-16.8612,0;8.9724,-17.7272,0;9.6554,-17.5442,0;-.933,-.616,0;-.067,-1.116,0;-3.1519,-10.7272,0;-2.6519,-9.8612,0;-3.067,-6.3122,0;-3.933,-5.8122,0;8.1064,-17.2272,0;8.6064,-16.3612,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.2859,-11.2272,0;-1.7859,-10.3612,0;-2.567,-5.4462,0;-3.433,-4.9462,0;7.2404,-16.7272,0;7.7404,-15.8612,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.4199,-11.7272,0;-.9199,-10.8612,0;-2.067,-4.5801,0;-2.933,-4.0801,0;6.3744,-16.2272,0;6.8744,-15.3612,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.5538,-12.2272,0;-.0538,-11.3612,0;5.5083,-15.7272,0;6.0083,-14.8612,0;.8122,-11.8612,0;.3122,-12.7272,0;4.6423,-15.2272,0;5.1423,-14.3612,0;1.6782,-12.3612,0;1.1782,-13.2272,0;3.7763,-14.7272,0;4.2763,-13.8612,0;2.5442,-12.8612,0;2.0442,-13.7272,0;2.9103,-14.2272,0;3.4103,-13.3612,0;-4.884,-8.7272,0;-4.384,-7.8612,0;-6.116,-6.8612,0;-6.616,-7.7272,0;-5.75,-8.2272,0;-9.0981,-7.1603,0;-7.0981,-5.4282,0;
Duplicates	ChEBI187835
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187835.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187835.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187835.sdf