CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183045_s0_p0 (97927)

Formula C₂₅H₄₆NO₇P

MW 503.61

InChIKey OQKGGFIWKFEWBV-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 79

Rotat_Bonds 26

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.51

logP 6.0528

PSA 138.12

MR 138.017

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.44276

PM7_Total_Energy_ev -6123.45467

PM7_Electronic_Energy_ev -60931.24767

PM7_Dipole_Debye 3.7536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 503.94

PM7_COSMO_Volue_cubic_ang 694.81

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 9.011

PM7_Global_Hardness_ev 4.5055

PM7_Global_Softness_ev 0.2219509488403063

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -1.126375

PM7_Electrophilicity_ev 2.8329548607257795

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hydroxy-ethyl] (11~{Z},14~{Z},17~{Z})-icosa-11,14,17-trienoate

SMILES C(=CCC=CCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN)CC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)CO

InChI 1/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h3-4,6-7,9-10,24,27H,2,5,8,11-23,26H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h3-4,6-7,9-10,24,27H,2,5,8,11-23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-/t24-/m1/s1

AuxInfo 1/1/N:8,11,5,3,9,1,2,10,4,6,12,14,16,18,20,19,17,15,13,21,22,23,24,25,7,26,29,27,28,30,32,33,31,34/E:(29,30)/F:8,11,5,3,9,1,2,10,4,6,12,14,16,18,20,19,17,15,13,21,22,23,24,25,7,26,29,27,30,28,32,33,31,34/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s6;s7;s12;s13;s14;s15;s16;s17;s18s19;;s21;;;s23s24;s21;d7;;s23;;s7s25;s22;s24;d28s30s32s33;s1;s2;s3;s4;s5;s6;s8;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;s26;s26;s29;s30;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;5,-12.1244,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;4.5,-11.2583,0;1,-5.1962,0;4,-10.3923,0;1.5,-6.0622,0;3.5,-9.5263,0;2,-6.9282,0;3,-8.6603,0;2.5,-7.7942,0;7.5981,-8.8923,0;8.0981,-9.7583,0;5.634,-13.4904,0;7.366,-12.4904,0;6.5,-12.9904,0;7.0981,-8.0263,0;4.5,-12.9904,0;9.9641,-10.9904,0;4.7679,-13.9904,0;9.5981,-12.3564,0;6,-12.1244,0;8.5981,-10.6244,0;8.232,-11.9904,0;9.0981,-11.4904,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;4.067,-11.5083,0;4.933,-11.0083,0;1.433,-4.9462,0;.567,-5.4462,0;3.567,-10.6423,0;4.433,-10.1423,0;1.933,-5.8122,0;1.067,-6.3122,0;3.067,-9.7763,0;3.933,-9.2763,0;2.433,-6.6782,0;1.567,-7.1782,0;2.567,-8.9103,0;3.433,-8.4103,0;2.933,-7.5442,0;2.067,-8.0442,0;7.1651,-9.1423,0;8.0311,-8.6423,0;8.5311,-9.5083,0;7.6651,-10.0083,0;5.884,-13.9234,0;5.384,-13.0574,0;7.116,-12.0574,0;7.616,-12.9234,0;6.75,-13.4234,0;6.5981,-8.0263,0;7.3481,-7.5933,0;4.7679,-14.4904,0;10.0981,-12.3564,0;

Duplicates ChEBI183045_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183045_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183045_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183045_s0_p0.sdf

Formula	C₂₅H₄₆NO₇P
MW	503.61
InChIKey	OQKGGFIWKFEWBV-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	79
Rotat_Bonds	26
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.51
logP	6.0528
PSA	138.12
MR	138.017
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.44276
PM7_Total_Energy_ev	-6123.45467
PM7_Electronic_Energy_ev	-60931.24767
PM7_Dipole_Debye	3.7536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	503.94
PM7_COSMO_Volue_cubic_ang	694.81
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	9.011
PM7_Global_Hardness_ev	4.5055
PM7_Global_Softness_ev	0.2219509488403063
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-1.126375
PM7_Electrophilicity_ev	2.8329548607257795
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hydroxy-ethyl] (11~{Z},14~{Z},17~{Z})-icosa-11,14,17-trienoate
SMILES	C(=CCC=CCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)CO
InChI	1/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h3-4,6-7,9-10,24,27H,2,5,8,11-23,26H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h3-4,6-7,9-10,24,27H,2,5,8,11-23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-/t24-/m1/s1
AuxInfo	1/1/N:8,11,5,3,9,1,2,10,4,6,12,14,16,18,20,19,17,15,13,21,22,23,24,25,7,26,29,27,28,30,32,33,31,34/E:(29,30)/F:8,11,5,3,9,1,2,10,4,6,12,14,16,18,20,19,17,15,13,21,22,23,24,25,7,26,29,27,30,28,32,33,31,34/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s6;s7;s12;s13;s14;s15;s16;s17;s18s19;;s21;;;s23s24;s21;d7;;s23;;s7s25;s22;s24;d28s30s32s33;s1;s2;s3;s4;s5;s6;s8;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;s26;s26;s29;s30;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;5,-12.1244,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;4.5,-11.2583,0;1,-5.1962,0;4,-10.3923,0;1.5,-6.0622,0;3.5,-9.5263,0;2,-6.9282,0;3,-8.6603,0;2.5,-7.7942,0;7.5981,-8.8923,0;8.0981,-9.7583,0;5.634,-13.4904,0;7.366,-12.4904,0;6.5,-12.9904,0;7.0981,-8.0263,0;4.5,-12.9904,0;9.9641,-10.9904,0;4.7679,-13.9904,0;9.5981,-12.3564,0;6,-12.1244,0;8.5981,-10.6244,0;8.232,-11.9904,0;9.0981,-11.4904,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;4.067,-11.5083,0;4.933,-11.0083,0;1.433,-4.9462,0;.567,-5.4462,0;3.567,-10.6423,0;4.433,-10.1423,0;1.933,-5.8122,0;1.067,-6.3122,0;3.067,-9.7763,0;3.933,-9.2763,0;2.433,-6.6782,0;1.567,-7.1782,0;2.567,-8.9103,0;3.433,-8.4103,0;2.933,-7.5442,0;2.067,-8.0442,0;7.1651,-9.1423,0;8.0311,-8.6423,0;8.5311,-9.5083,0;7.6651,-10.0083,0;5.884,-13.9234,0;5.384,-13.0574,0;7.116,-12.0574,0;7.616,-12.9234,0;6.75,-13.4234,0;6.5981,-8.0263,0;7.3481,-7.5933,0;4.7679,-14.4904,0;10.0981,-12.3564,0;
Duplicates	ChEBI183045_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183045_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183045_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183045_s0_p0.sdf