CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184165_s0_p7 (98897)

Formula C₂₈H₅₁NO₉P

MW 576.69

InChIKey DSUKBLPUEMZQIX-LQGDTLAKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 92

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 31

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.74

logP 5.0931

PSA 177.04

MR 155.941

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -568.42192

PM7_Total_Energy_ev -7153.5029

PM7_Electronic_Energy_ev -81192.62086

PM7_Dipole_Debye 16.01351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.011

PM7_LUMO_Energy_ev 2.858

PM7_COSMO_Area_square_ang 490.78

PM7_COSMO_Volue_cubic_ang 762.04

PM7_Electron_Affinity_ev -2.858

PM7_Ionization_Energy_ev 6.011

PM7_Energy_Gap_ev 8.869

PM7_Global_Hardness_ev 4.4345

PM7_Global_Softness_ev 0.22550456646747097

PM7_Chemical_Potential_ev -1.5765

PM7_Electronigativity_ev 1.5765

PM7_Back_Donation_Energy_ev -1.108625

PM7_Electrophilicity_ev 0.28022914082760175

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-hydroxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O

InChI 1/C28H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h6-7,9-10,25-26,30H,2-5,8,11-24,29H2,1H3,(H,32,33)(H,34,35)/p-1/fC28H51NO9P/h29H/q-1

InChI_3D 1S/C28H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h6-7,9-10,25-26,30H,2-5,8,11-24,29H2,1H3,(H,32,33)(H,34,35)/p+1/b7-6-,10-9-/t25-,26+/m1/s1

AuxInfo 1/1/N:7,12,16,13,9,3,1,8,2,4,10,14,17,19,21,23,22,20,18,15,11,25,26,24,28,27,5,6,29,34,30,31,33,32,35,36,38,37,39/E:(32,33)(34,35)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s7;s9;s10;s11;s12s13;s14;s15;s17;s18;s19;s20;s21s22;;;;s6s24;s25s26;s27;d5;d6;;s6;s28;;s5s25;s24;s26;d32s35s37s38;s1;s2;s3;s4;s7;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;s29;s29;s34;s29;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6.5,12.9904,0;-10.866,20.2846,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-6,12.1244,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-5.5,11.2583,0;1,-3.4641,0;-2,5.1962,0;-5,10.3923,0;-2.5,6.0622,0;-4.5,9.5263,0;-3,6.9282,0;-4,8.6603,0;-3.5,7.7942,0;-9.5,19.9186,0;-6.5,14.7224,0;-7.5,16.4545,0;-10,20.7846,0;-7,15.5885,0;-10.5,21.6506,0;-7.5,12.9904,0;-10.866,19.2846,0;-7.634,18.6865,0;-11.732,20.7846,0;-6.134,16.0885,0;-9.366,17.6865,0;-6,13.8564,0;-9,19.0526,0;-8,17.3205,0;-8.5,18.1865,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-6.433,11.8744,0;-5.567,12.3744,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-5.933,11.0083,0;-5.067,11.5083,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-5.433,10.1423,0;-4.567,10.6423,0;-2.933,5.8122,0;-2.067,6.3122,0;-4.933,9.2763,0;-4.067,9.7763,0;-3.433,6.6782,0;-2.567,7.1782,0;-4.433,8.4103,0;-3.567,8.9103,0;-3.933,7.5442,0;-3.067,8.0442,0;-9.933,19.6686,0;-9.067,20.1686,0;-6.933,14.4724,0;-6.067,14.9724,0;-7.067,16.7045,0;-7.933,16.2045,0;-9.567,21.0346,0;-7.433,15.3385,0;-10.067,21.9006,0;-10.933,21.4006,0;-5.701,15.8385,0;-10.75,22.0837,0;

Duplicates ChEBI184165_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184165_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184165_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184165_s0_p7.sdf

Formula	C₂₈H₅₁NO₉P
MW	576.69
InChIKey	DSUKBLPUEMZQIX-LQGDTLAKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	92
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	31
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.74
logP	5.0931
PSA	177.04
MR	155.941
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-568.42192
PM7_Total_Energy_ev	-7153.5029
PM7_Electronic_Energy_ev	-81192.62086
PM7_Dipole_Debye	16.01351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.011
PM7_LUMO_Energy_ev	2.858
PM7_COSMO_Area_square_ang	490.78
PM7_COSMO_Volue_cubic_ang	762.04
PM7_Electron_Affinity_ev	-2.858
PM7_Ionization_Energy_ev	6.011
PM7_Energy_Gap_ev	8.869
PM7_Global_Hardness_ev	4.4345
PM7_Global_Softness_ev	0.22550456646747097
PM7_Chemical_Potential_ev	-1.5765
PM7_Electronigativity_ev	1.5765
PM7_Back_Donation_Energy_ev	-1.108625
PM7_Electrophilicity_ev	0.28022914082760175
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-hydroxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C28H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h6-7,9-10,25-26,30H,2-5,8,11-24,29H2,1H3,(H,32,33)(H,34,35)/p-1/fC28H51NO9P/h29H/q-1
InChI_3D	1S/C28H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)36-22-25(30)23-37-39(34,35)38-24-26(29)28(32)33/h6-7,9-10,25-26,30H,2-5,8,11-24,29H2,1H3,(H,32,33)(H,34,35)/p+1/b7-6-,10-9-/t25-,26+/m1/s1
AuxInfo	1/1/N:7,12,16,13,9,3,1,8,2,4,10,14,17,19,21,23,22,20,18,15,11,25,26,24,28,27,5,6,29,34,30,31,33,32,35,36,38,37,39/E:(32,33)(34,35)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s7;s9;s10;s11;s12s13;s14;s15;s17;s18;s19;s20;s21s22;;;;s6s24;s25s26;s27;d5;d6;;s6;s28;;s5s25;s24;s26;d32s35s37s38;s1;s2;s3;s4;s7;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;s29;s29;s34;s29;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6.5,12.9904,0;-10.866,20.2846,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-6,12.1244,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-5.5,11.2583,0;1,-3.4641,0;-2,5.1962,0;-5,10.3923,0;-2.5,6.0622,0;-4.5,9.5263,0;-3,6.9282,0;-4,8.6603,0;-3.5,7.7942,0;-9.5,19.9186,0;-6.5,14.7224,0;-7.5,16.4545,0;-10,20.7846,0;-7,15.5885,0;-10.5,21.6506,0;-7.5,12.9904,0;-10.866,19.2846,0;-7.634,18.6865,0;-11.732,20.7846,0;-6.134,16.0885,0;-9.366,17.6865,0;-6,13.8564,0;-9,19.0526,0;-8,17.3205,0;-8.5,18.1865,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-6.433,11.8744,0;-5.567,12.3744,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-5.933,11.0083,0;-5.067,11.5083,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-5.433,10.1423,0;-4.567,10.6423,0;-2.933,5.8122,0;-2.067,6.3122,0;-4.933,9.2763,0;-4.067,9.7763,0;-3.433,6.6782,0;-2.567,7.1782,0;-4.433,8.4103,0;-3.567,8.9103,0;-3.933,7.5442,0;-3.067,8.0442,0;-9.933,19.6686,0;-9.067,20.1686,0;-6.933,14.4724,0;-6.067,14.9724,0;-7.067,16.7045,0;-7.933,16.2045,0;-9.567,21.0346,0;-7.433,15.3385,0;-10.067,21.9006,0;-10.933,21.4006,0;-5.701,15.8385,0;-10.75,22.0837,0;
Duplicates	ChEBI184165_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184165_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184165_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184165_s0_p7.sdf