CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187345_s0 (101774)

Formula C₂₈H₅₁O₁₁P

MW 594.68

InChIKey IKVMRKHEECFSMS-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.54

logP 4.9448

PSA 175.7

MR 153.325

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -595.53283

PM7_Total_Energy_ev -7555.57926

PM7_Electronic_Energy_ev -82777.6611

PM7_Dipole_Debye 8.81097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 526.62

PM7_COSMO_Volue_cubic_ang 798.24

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 9.313

PM7_Global_Hardness_ev 4.6565

PM7_Global_Softness_ev 0.21475357027810588

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.164125

PM7_Electrophilicity_ev 2.4231987812734888

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-(4-oxobutanoyloxy)propyl] (~{Z})-octadec-9-enoate

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

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

InChI 1/C28H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27(32)36-23-26(39-28(33)19-17-20-29)24-38-40(34,35)37-22-25(31)21-30/h9-10,20,25-26,30-31H,2-8,11-19,21-24H2,1H3,(H,34,35)/f/h34H

InChI_3D 1S/C28H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27(32)36-23-26(39-28(33)19-17-20-29)24-38-40(34,35)37-22-25(31)21-30/h9-10,20,25-26,30-31H,2-8,11-19,21-24H2,1H3,(H,34,35)/b10-9-/t25-,26+/m0/s1

AuxInfo 1/1/N:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,9,10,11,3,23,25,24,26,27,28,4,5,29,33,34,30,31,32,35,36,38,39,37,40/E:(34,35)/F:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,9,10,11,3,23,25,24,26,27,28,4,5,29,33,34,30,31,35,32,36,38,39,37,40/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5s9;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17s19;s18s20;;;;;s23s25;s24s26;d3;d4;d5;;s23;s27;;s4s24;s5s28;s25;s26;d32s35s38s39;s1;s2;s3;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;s28;s33;s34;s35;/rC:;-.5,-.866,0;-9.4641,5.6603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-8.5981,6.1603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-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;-10.3301,6.1603,0;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-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;-9.4641,5.1603,0;-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;-8.8481,6.5933,0;-8.3481,5.7272,0;-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;-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;-11.8301,8.2583,0;-11.0981,10.6244,0;-6.634,12.2583,0;

Duplicates ChEBI187345_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187345_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187345_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187345_s0.sdf

Formula	C₂₈H₅₁O₁₁P
MW	594.68
InChIKey	IKVMRKHEECFSMS-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.54
logP	4.9448
PSA	175.7
MR	153.325
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-595.53283
PM7_Total_Energy_ev	-7555.57926
PM7_Electronic_Energy_ev	-82777.6611
PM7_Dipole_Debye	8.81097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	526.62
PM7_COSMO_Volue_cubic_ang	798.24
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	9.313
PM7_Global_Hardness_ev	4.6565
PM7_Global_Softness_ev	0.21475357027810588
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.164125
PM7_Electrophilicity_ev	2.4231987812734888
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-(4-oxobutanoyloxy)propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCC=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC=O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C28H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27(32)36-23-26(39-28(33)19-17-20-29)24-38-40(34,35)37-22-25(31)21-30/h9-10,20,25-26,30-31H,2-8,11-19,21-24H2,1H3,(H,34,35)/f/h34H
InChI_3D	1S/C28H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27(32)36-23-26(39-28(33)19-17-20-29)24-38-40(34,35)37-22-25(31)21-30/h9-10,20,25-26,30-31H,2-8,11-19,21-24H2,1H3,(H,34,35)/b10-9-/t25-,26+/m0/s1
AuxInfo	1/1/N:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,9,10,11,3,23,25,24,26,27,28,4,5,29,33,34,30,31,32,35,36,38,39,37,40/E:(34,35)/F:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,9,10,11,3,23,25,24,26,27,28,4,5,29,33,34,30,31,35,32,36,38,39,37,40/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5s9;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17s19;s18s20;;;;;s23s25;s24s26;d3;d4;d5;;s23;s27;;s4s24;s5s28;s25;s26;d32s35s38s39;s1;s2;s3;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;s28;s33;s34;s35;/rC:;-.5,-.866,0;-9.4641,5.6603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-8.5981,6.1603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-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;-10.3301,6.1603,0;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-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;-9.4641,5.1603,0;-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;-8.8481,6.5933,0;-8.3481,5.7272,0;-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;-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;-11.8301,8.2583,0;-11.0981,10.6244,0;-6.634,12.2583,0;
Duplicates	ChEBI187345_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187345_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187345_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187345_s0.sdf