CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185146_s0 (99805)

Formula C₂₉H₅₃O₁₂P

MW 624.7

InChIKey RDNYSWRFFINEKR-WBLKQFCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 35

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.38

logP 5.2206

PSA 195.93

MR 159.704

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -671.54664

PM7_Total_Energy_ev -8001.99652

PM7_Electronic_Energy_ev -91316.16414

PM7_Dipole_Debye 3.34054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 530.9

PM7_COSMO_Volue_cubic_ang 821.28

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 8.915

PM7_Global_Hardness_ev 4.4575

PM7_Global_Softness_ev 0.2243409983174425

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -1.114375

PM7_Electrophilicity_ev 2.790258693213685

OPENEYE_Name 5-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-5-oxo-pentanoic acid

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCC(=O)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)O)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C29H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(34)38-23-26(41-29(35)20-17-18-27(32)33)24-40-42(36,37)39-22-25(31)21-30/h9-10,25-26,30-31H,2-8,11-24H2,1H3,(H,32,33)(H,36,37)/f/h32,36H

InChI_3D 1S/C29H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(34)38-23-26(41-29(35)20-17-18-27(32)33)24-40-42(36,37)39-22-25(31)21-30/h9-10,25-26,30-31H,2-8,11-24H2,1H3,(H,32,33)(H,36,37)/b10-9-/t25-,26+/m0/s1

AuxInfo 1/1/N:6,12,17,21,23,19,14,8,2,1,7,13,18,22,20,16,15,9,10,11,24,26,25,27,28,29,3,4,5,35,36,30,34,31,32,33,37,38,40,41,39,42/E:(32,33)(36,37)/F:6,12,17,21,23,19,14,8,2,1,7,13,18,22,20,16,15,9,10,11,24,26,25,27,28,29,3,4,5,35,36,34,30,31,32,37,33,38,40,41,39,42/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12;s13;s14;s16;s17;s18s20;s19s21;;;;;s24s26;s25s27;d3;d4;d5;;s3;s24;s28;;s4s25;s5s29;s26;s27;d33s37s40s41;s1;s2;s6;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;s29;s34;s35;s36;s37;/rC:;-.5,-.866,0;-10.3301,5.1603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-9.4641,5.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-8.5981,6.1603,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-10.9641,9.2583,0;-5.5,7.7942,0;-9.232,10.2583,0;-6.5,9.5263,0;-10.0981,9.7583,0;-6,8.6603,0;-11.1961,5.6603,0;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-10.3301,4.1603,0;-11.8301,8.7583,0;-10.5981,10.6244,0;-6.634,11.7583,0;-5,6.9282,0;-6.866,8.1603,0;-8.366,10.7583,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.7141,6.0933,0;-9.2141,5.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-8.8481,6.5933,0;-8.3481,5.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-10.7141,8.8253,0;-11.2141,9.6913,0;-5.067,8.0442,0;-5.933,7.5442,0;-9.482,10.6913,0;-8.982,9.8253,0;-6.933,9.2763,0;-6.067,9.7763,0;-9.8481,9.3253,0;-5.567,8.9103,0;-10.7631,3.9103,0;-11.8301,8.2583,0;-11.0981,10.6244,0;-6.634,12.2583,0;

Duplicates ChEBI185146_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185146_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185146_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185146_s0.sdf

Formula	C₂₉H₅₃O₁₂P
MW	624.7
InChIKey	RDNYSWRFFINEKR-WBLKQFCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	35
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.38
logP	5.2206
PSA	195.93
MR	159.704
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-671.54664
PM7_Total_Energy_ev	-8001.99652
PM7_Electronic_Energy_ev	-91316.16414
PM7_Dipole_Debye	3.34054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	530.9
PM7_COSMO_Volue_cubic_ang	821.28
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	8.915
PM7_Global_Hardness_ev	4.4575
PM7_Global_Softness_ev	0.2243409983174425
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-1.114375
PM7_Electrophilicity_ev	2.790258693213685
OPENEYE_Name	5-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-5-oxo-pentanoic acid
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCC(=O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C29H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(34)38-23-26(41-29(35)20-17-18-27(32)33)24-40-42(36,37)39-22-25(31)21-30/h9-10,25-26,30-31H,2-8,11-24H2,1H3,(H,32,33)(H,36,37)/f/h32,36H
InChI_3D	1S/C29H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(34)38-23-26(41-29(35)20-17-18-27(32)33)24-40-42(36,37)39-22-25(31)21-30/h9-10,25-26,30-31H,2-8,11-24H2,1H3,(H,32,33)(H,36,37)/b10-9-/t25-,26+/m0/s1
AuxInfo	1/1/N:6,12,17,21,23,19,14,8,2,1,7,13,18,22,20,16,15,9,10,11,24,26,25,27,28,29,3,4,5,35,36,30,34,31,32,33,37,38,40,41,39,42/E:(32,33)(36,37)/F:6,12,17,21,23,19,14,8,2,1,7,13,18,22,20,16,15,9,10,11,24,26,25,27,28,29,3,4,5,35,36,34,30,31,32,37,33,38,40,41,39,42/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12;s13;s14;s16;s17;s18s20;s19s21;;;;;s24s26;s25s27;d3;d4;d5;;s3;s24;s28;;s4s25;s5s29;s26;s27;d33s37s40s41;s1;s2;s6;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;s29;s34;s35;s36;s37;/rC:;-.5,-.866,0;-10.3301,5.1603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-9.4641,5.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-8.5981,6.1603,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-10.9641,9.2583,0;-5.5,7.7942,0;-9.232,10.2583,0;-6.5,9.5263,0;-10.0981,9.7583,0;-6,8.6603,0;-11.1961,5.6603,0;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-10.3301,4.1603,0;-11.8301,8.7583,0;-10.5981,10.6244,0;-6.634,11.7583,0;-5,6.9282,0;-6.866,8.1603,0;-8.366,10.7583,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.7141,6.0933,0;-9.2141,5.2272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-8.8481,6.5933,0;-8.3481,5.7272,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-10.7141,8.8253,0;-11.2141,9.6913,0;-5.067,8.0442,0;-5.933,7.5442,0;-9.482,10.6913,0;-8.982,9.8253,0;-6.933,9.2763,0;-6.067,9.7763,0;-9.8481,9.3253,0;-5.567,8.9103,0;-10.7631,3.9103,0;-11.8301,8.2583,0;-11.0981,10.6244,0;-6.634,12.2583,0;
Duplicates	ChEBI185146_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185146_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185146_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185146_s0.sdf