CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184291_s0 (99033)

Formula C₂₃H₃₉O₇P

MW 458.53

InChIKey QYCYIZLSHFMZKV-PJQSKVNONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 23

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 5.1455

PSA 123.1

MR 125.298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.98563

PM7_Total_Energy_ev -5597.00296

PM7_Electronic_Energy_ev -52163.38095

PM7_Dipole_Debye 2.07054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 448.59

PM7_COSMO_Volue_cubic_ang 608.52

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.965

PM7_Global_Hardness_ev 4.4825

PM7_Global_Softness_ev 0.22308979364194087

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -1.120625

PM7_Electrophilicity_ev 2.6995516174010037

OPENEYE_Name [(2~{S})-2-hydroxy-3-phosphonooxy-propyl] (8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)O)O

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

InChI 1/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h3-4,6-7,9-10,12-13,22,24H,2,5,8,11,14-21H2,1H3,(H2,26,27,28)/f/h26-27H

InChI_3D 1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h3-4,6-7,9-10,12-13,22,24H,2,5,8,11,14-21H2,1H3,(H2,26,27,28)/b4-3-,7-6-,10-9-,13-12-/t22-/m0/s1

AuxInfo 1/1/N:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,19,20,18,16,21,22,23,9,26,24,25,27,28,29,30,31/E:(26,27,28)/F:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,19,20,18,16,21,22,23,9,26,24,27,28,25,29,30,31/E:(26,27)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s15;s16;s17;s18s19;;;s21s22;d9;;s23;;;s9s21;s22;d25s27s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s26;s27;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-4.5,11.2583,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-4,10.3923,0;-2,6.9282,0;-3.5,9.5263,0;-2.5,7.7942,0;-3,8.6603,0;-6,12.1244,0;-7,13.8564,0;-6.5,12.9904,0;-4,12.1244,0;-8.5,16.4545,0;-7.366,12.4904,0;-7.134,16.0885,0;-8.866,15.0885,0;-5.5,11.2583,0;-7.5,14.7224,0;-8,15.5885,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.567,10.6423,0;-4.433,10.1423,0;-2.433,6.6782,0;-1.567,7.1782,0;-3.067,9.7763,0;-3.933,9.2763,0;-2.933,7.5442,0;-2.067,8.0442,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.567,12.3744,0;-6.433,11.8744,0;-7.433,13.6064,0;-6.567,14.1064,0;-6.067,13.2404,0;-7.366,11.9904,0;-7.134,16.5885,0;-8.866,14.5885,0;

Duplicates ChEBI184291_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184291_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184291_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184291_s0.sdf

Formula	C₂₃H₃₉O₇P
MW	458.53
InChIKey	QYCYIZLSHFMZKV-PJQSKVNONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	23
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	5.1455
PSA	123.1
MR	125.298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.98563
PM7_Total_Energy_ev	-5597.00296
PM7_Electronic_Energy_ev	-52163.38095
PM7_Dipole_Debye	2.07054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	448.59
PM7_COSMO_Volue_cubic_ang	608.52
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.965
PM7_Global_Hardness_ev	4.4825
PM7_Global_Softness_ev	0.22308979364194087
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-1.120625
PM7_Electrophilicity_ev	2.6995516174010037
OPENEYE_Name	[(2~{S})-2-hydroxy-3-phosphonooxy-propyl] (8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)O)O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)O
InChI	1/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h3-4,6-7,9-10,12-13,22,24H,2,5,8,11,14-21H2,1H3,(H2,26,27,28)/f/h26-27H
InChI_3D	1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h3-4,6-7,9-10,12-13,22,24H,2,5,8,11,14-21H2,1H3,(H2,26,27,28)/b4-3-,7-6-,10-9-,13-12-/t22-/m0/s1
AuxInfo	1/1/N:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,19,20,18,16,21,22,23,9,26,24,25,27,28,29,30,31/E:(26,27,28)/F:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,19,20,18,16,21,22,23,9,26,24,27,28,25,29,30,31/E:(26,27)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s15;s16;s17;s18s19;;;s21s22;d9;;s23;;;s9s21;s22;d25s27s28s30;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s26;s27;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-4.5,11.2583,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-4,10.3923,0;-2,6.9282,0;-3.5,9.5263,0;-2.5,7.7942,0;-3,8.6603,0;-6,12.1244,0;-7,13.8564,0;-6.5,12.9904,0;-4,12.1244,0;-8.5,16.4545,0;-7.366,12.4904,0;-7.134,16.0885,0;-8.866,15.0885,0;-5.5,11.2583,0;-7.5,14.7224,0;-8,15.5885,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.567,10.6423,0;-4.433,10.1423,0;-2.433,6.6782,0;-1.567,7.1782,0;-3.067,9.7763,0;-3.933,9.2763,0;-2.933,7.5442,0;-2.067,8.0442,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.567,12.3744,0;-6.433,11.8744,0;-7.433,13.6064,0;-6.567,14.1064,0;-6.067,13.2404,0;-7.366,11.9904,0;-7.134,16.5885,0;-8.866,14.5885,0;
Duplicates	ChEBI184291_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184291_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184291_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184291_s0.sdf