CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184141_s0_p7 (98866)

Formula C₂₈H₄₇NO₉P

MW 572.65

InChIKey JTHCCKGEGXLBGO-GMWMTRESNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 88

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 29

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 1.43

logP 4.6451

PSA 177.04

MR 154.993

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -512.0191

PM7_Total_Energy_ev -7098.29593

PM7_Electronic_Energy_ev -74897.70973

PM7_Dipole_Debye 6.95398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.347

PM7_LUMO_Energy_ev 2.822

PM7_COSMO_Area_square_ang 532.45

PM7_COSMO_Volue_cubic_ang 761.66

PM7_Electron_Affinity_ev -2.822

PM7_Ionization_Energy_ev 6.347

PM7_Energy_Gap_ev 9.169

PM7_Global_Hardness_ev 4.5845

PM7_Global_Softness_ev 0.2181262951248773

PM7_Chemical_Potential_ev -1.7625

PM7_Electronigativity_ev 1.7625

PM7_Back_Donation_Energy_ev -1.146125

PM7_Electrophilicity_ev 0.3387944432326317

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C28H48NO9P/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/h6-7,9-10,12-13,15-16,25-26,30H,2-5,8,11,14,17-24,29H2,1H3,(H,32,33)(H,34,35)/p-1/fC28H47NO9P/h29H/q-1

InChI_3D 1S/C28H48NO9P/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/h6-7,9-10,12-13,15-16,25-26,30H,2-5,8,11,14,17-24,29H2,1H3,(H,32,33)(H,34,35)/p+1/b7-6-,10-9-,13-12-,16-15-/t25-,26+/m1/s1

AuxInfo 1/1/N:11,18,22,19,15,7,5,13,3,1,12,2,4,14,6,8,16,20,23,21,17,25,26,24,28,27,9,10,29,34,30,31,33,32,35,36,38,37,39/E:(32,33)(34,35)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s15;s16;s17;s18s19;s20s21;;;;s10s24;s25s26;s27;d9;d10;;s10;s28;;s9s25;s24;s26;d32s35s37s38;s1;s2;s3;s4;s5;s6;s7;s8;s11;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;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;5,5.1962,0;13.5,5.3301,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;0,5.1962,0;4,5.1962,0;-1,-5.1962,0;-2,-3.4641,0;1,5.1962,0;3,5.1962,0;-1.5,-4.3301,0;2,5.1962,0;12.5,4.3301,0;6.5,4.3301,0;8.5,4.3301,0;13.5,4.3301,0;7.5,4.3301,0;14.5,4.3301,0;5.5,6.0622,0;12.634,5.8301,0;10.5,3.3301,0;14.366,5.8301,0;7.5,3.3301,0;10.5,5.3301,0;5.5,4.3301,0;11.5,4.3301,0;9.5,4.3301,0;10.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-1.25,5.6292,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;0,4.6962,0;0,5.6962,0;4,5.6962,0;4,4.6962,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;1,4.6962,0;1,5.6962,0;3,5.6962,0;3,4.6962,0;-1.933,-4.5801,0;-1.067,-4.0801,0;2,4.6962,0;2,5.6962,0;12.5,4.8301,0;12.5,3.8301,0;6.5,4.8301,0;6.5,3.8301,0;8.5,3.8301,0;8.5,4.8301,0;13.5,3.8301,0;7.5,4.8301,0;14.5,3.8301,0;14.5,4.8301,0;7.067,3.0801,0;15,4.3301,0;

Duplicates ChEBI184141_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184141_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184141_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184141_s0_p7.sdf

Formula	C₂₈H₄₇NO₉P
MW	572.65
InChIKey	JTHCCKGEGXLBGO-GMWMTRESNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	88
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	29
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	1.43
logP	4.6451
PSA	177.04
MR	154.993
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-512.0191
PM7_Total_Energy_ev	-7098.29593
PM7_Electronic_Energy_ev	-74897.70973
PM7_Dipole_Debye	6.95398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.347
PM7_LUMO_Energy_ev	2.822
PM7_COSMO_Area_square_ang	532.45
PM7_COSMO_Volue_cubic_ang	761.66
PM7_Electron_Affinity_ev	-2.822
PM7_Ionization_Energy_ev	6.347
PM7_Energy_Gap_ev	9.169
PM7_Global_Hardness_ev	4.5845
PM7_Global_Softness_ev	0.2181262951248773
PM7_Chemical_Potential_ev	-1.7625
PM7_Electronigativity_ev	1.7625
PM7_Back_Donation_Energy_ev	-1.146125
PM7_Electrophilicity_ev	0.3387944432326317
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-hydroxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C28H48NO9P/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/h6-7,9-10,12-13,15-16,25-26,30H,2-5,8,11,14,17-24,29H2,1H3,(H,32,33)(H,34,35)/p-1/fC28H47NO9P/h29H/q-1
InChI_3D	1S/C28H48NO9P/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/h6-7,9-10,12-13,15-16,25-26,30H,2-5,8,11,14,17-24,29H2,1H3,(H,32,33)(H,34,35)/p+1/b7-6-,10-9-,13-12-,16-15-/t25-,26+/m1/s1
AuxInfo	1/1/N:11,18,22,19,15,7,5,13,3,1,12,2,4,14,6,8,16,20,23,21,17,25,26,24,28,27,9,10,29,34,30,31,33,32,35,36,38,37,39/E:(32,33)(34,35)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s15;s16;s17;s18s19;s20s21;;;;s10s24;s25s26;s27;d9;d10;;s10;s28;;s9s25;s24;s26;d32s35s37s38;s1;s2;s3;s4;s5;s6;s7;s8;s11;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;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;5,5.1962,0;13.5,5.3301,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;0,5.1962,0;4,5.1962,0;-1,-5.1962,0;-2,-3.4641,0;1,5.1962,0;3,5.1962,0;-1.5,-4.3301,0;2,5.1962,0;12.5,4.3301,0;6.5,4.3301,0;8.5,4.3301,0;13.5,4.3301,0;7.5,4.3301,0;14.5,4.3301,0;5.5,6.0622,0;12.634,5.8301,0;10.5,3.3301,0;14.366,5.8301,0;7.5,3.3301,0;10.5,5.3301,0;5.5,4.3301,0;11.5,4.3301,0;9.5,4.3301,0;10.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-1.25,5.6292,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;0,4.6962,0;0,5.6962,0;4,5.6962,0;4,4.6962,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;1,4.6962,0;1,5.6962,0;3,5.6962,0;3,4.6962,0;-1.933,-4.5801,0;-1.067,-4.0801,0;2,4.6962,0;2,5.6962,0;12.5,4.8301,0;12.5,3.8301,0;6.5,4.8301,0;6.5,3.8301,0;8.5,3.8301,0;8.5,4.8301,0;13.5,3.8301,0;7.5,4.8301,0;14.5,3.8301,0;14.5,4.8301,0;7.067,3.0801,0;15,4.3301,0;
Duplicates	ChEBI184141_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184141_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184141_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184141_s0_p7.sdf