CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184277_s0_p7 (99015)

Formula C₂₆H₄₉NO₉P

MW 550.65

InChIKey WQWSUENXYNSINA-NPPNUNOMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 88

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 30

Unbranched_Chain 19

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 2.4

logP 4.5369

PSA 177.04

MR 146.801

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -569.79634

PM7_Total_Energy_ev -6881.54073

PM7_Electronic_Energy_ev -65274.07289

PM7_Dipole_Debye 29.33507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.207

PM7_LUMO_Energy_ev 2.197

PM7_COSMO_Area_square_ang 571.67

PM7_COSMO_Volue_cubic_ang 722.37

PM7_Electron_Affinity_ev -2.197

PM7_Ionization_Energy_ev 6.207

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -2.005

PM7_Electronigativity_ev 2.005

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 0.4783466206568301

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(~{Z})-icos-11-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O

InChI 1/C26H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h9-10,23-24,28H,2-8,11-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/fC26H49NO9P/h27H/q-1

InChI_3D 1S/C26H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h9-10,23-24,28H,2-8,11-22,27H2,1H3,(H,30,31)(H,32,33)/p+1/b10-9-/t23-,24+/m1/s1

AuxInfo 1/1/N:5,9,13,17,18,14,10,6,1,2,7,11,15,19,21,20,16,12,8,23,24,22,26,25,3,4,27,32,28,29,31,30,33,34,36,35,37/E:(30,31)(32,33)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15;s16;s19s20;;;;s4s22;s23s24;s25;d3;d4;;s4;s26;;s3s23;s22;s24;d30s33s35s36;s1;s2;s5;s5;s5;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;s26;s27;s27;s32;s27;/rC:;-.5,-.866,0;4.5,-9.5263,0;8.634,-2.0981,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;9,-3.4641,0;6,-8.6603,0;7,-6.9282,0;9.5,-2.5981,0;6.5,-7.7942,0;10,-1.7321,0;4,-10.3923,0;7.7679,-2.5981,0;8.866,-5.6962,0;8.634,-1.0981,0;7.366,-8.2942,0;7.134,-4.6962,0;5.5,-9.5263,0;8.5,-4.3301,0;7.5,-6.0622,0;8,-5.1962,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;8.567,-3.2141,0;9.433,-3.7141,0;5.567,-8.4103,0;6.433,-8.9103,0;7.433,-7.1782,0;6.567,-6.6782,0;9.933,-2.8481,0;6.067,-7.5442,0;10.433,-1.9821,0;9.567,-1.4821,0;7.366,-8.7942,0;10.25,-1.299,0;

Duplicates ChEBI184277_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184277_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184277_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184277_s0_p7.sdf

Formula	C₂₆H₄₉NO₉P
MW	550.65
InChIKey	WQWSUENXYNSINA-NPPNUNOMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	88
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	30
Unbranched_Chain	19
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	2.4
logP	4.5369
PSA	177.04
MR	146.801
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-569.79634
PM7_Total_Energy_ev	-6881.54073
PM7_Electronic_Energy_ev	-65274.07289
PM7_Dipole_Debye	29.33507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.207
PM7_LUMO_Energy_ev	2.197
PM7_COSMO_Area_square_ang	571.67
PM7_COSMO_Volue_cubic_ang	722.37
PM7_Electron_Affinity_ev	-2.197
PM7_Ionization_Energy_ev	6.207
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-2.005
PM7_Electronigativity_ev	2.005
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	0.4783466206568301
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(~{Z})-icos-11-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C26H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h9-10,23-24,28H,2-8,11-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/fC26H49NO9P/h27H/q-1
InChI_3D	1S/C26H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h9-10,23-24,28H,2-8,11-22,27H2,1H3,(H,30,31)(H,32,33)/p+1/b10-9-/t23-,24+/m1/s1
AuxInfo	1/1/N:5,9,13,17,18,14,10,6,1,2,7,11,15,19,21,20,16,12,8,23,24,22,26,25,3,4,27,32,28,29,31,30,33,34,36,35,37/E:(30,31)(32,33)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15;s16;s19s20;;;;s4s22;s23s24;s25;d3;d4;;s4;s26;;s3s23;s22;s24;d30s33s35s36;s1;s2;s5;s5;s5;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;s26;s27;s27;s32;s27;/rC:;-.5,-.866,0;4.5,-9.5263,0;8.634,-2.0981,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;4,-8.6603,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;3.5,-7.7942,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;3,-6.9282,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2.5,-6.0622,0;2,-5.1962,0;9,-3.4641,0;6,-8.6603,0;7,-6.9282,0;9.5,-2.5981,0;6.5,-7.7942,0;10,-1.7321,0;4,-10.3923,0;7.7679,-2.5981,0;8.866,-5.6962,0;8.634,-1.0981,0;7.366,-8.2942,0;7.134,-4.6962,0;5.5,-9.5263,0;8.5,-4.3301,0;7.5,-6.0622,0;8,-5.1962,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;3.067,-8.0442,0;3.933,-7.5442,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;8.567,-3.2141,0;9.433,-3.7141,0;5.567,-8.4103,0;6.433,-8.9103,0;7.433,-7.1782,0;6.567,-6.6782,0;9.933,-2.8481,0;6.067,-7.5442,0;10.433,-1.9821,0;9.567,-1.4821,0;7.366,-8.7942,0;10.25,-1.299,0;
Duplicates	ChEBI184277_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184277_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184277_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184277_s0_p7.sdf