CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184706_s0_p7 (99403)

Formula C₂₆H₄₇NO₉P

MW 548.63

InChIKey ZLBMVWNMXQYAGW-QNBGUKDENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 86

Number_Heavy_Atoms 37

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 29

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 1.75

logP 4.3129

PSA 177.04

MR 146.327

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -548.68563

PM7_Total_Energy_ev -6853.38311

PM7_Electronic_Energy_ev -72350.76577

PM7_Dipole_Debye 11.4321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.308

PM7_LUMO_Energy_ev 2.54

PM7_COSMO_Area_square_ang 484.93

PM7_COSMO_Volue_cubic_ang 720.49

PM7_Electron_Affinity_ev -2.54

PM7_Ionization_Energy_ev 6.308

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -1.884

PM7_Electronigativity_ev 1.884

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 0.4011591320072333

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C26H48NO9P/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/h6-7,9-10,23-24,28H,2-5,8,11-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/fC26H47NO9P/h27H/q-1

InChI_3D 1S/C26H48NO9P/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/h6-7,9-10,23-24,28H,2-5,8,11-22,27H2,1H3,(H,30,31)(H,32,33)/p+1/b7-6-,10-9-/t23-,24+/m1/s1

AuxInfo 1/1/N:7,12,16,13,9,3,1,8,2,4,10,14,17,19,21,20,18,15,11,23,24,22,26,25,5,6,27,32,28,29,31,30,33,34,36,35,37/E:(30,31)(32,33)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s7;s9;s10;s11;s12s13;s14;s15;s17;s18;s19s20;;;;s6s22;s23s24;s25;d5;d6;;s6;s26;;s5s23;s22;s24;d30s33s35s36;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;s26;s27;s27;s32;s27;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5.5,11.2583,0;-9.634,3.8301,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-5,10.3923,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-4.5,9.5263,0;1,-3.4641,0;-2,5.1962,0;-4,8.6603,0;-2.5,6.0622,0;-3.5,7.7942,0;-3,6.9282,0;-10,5.1962,0;-7,10.3923,0;-8,8.6603,0;-10.5,4.3301,0;-7.5,9.5263,0;-11,3.4641,0;-5,12.1244,0;-8.7679,4.3301,0;-9.866,7.4282,0;-9.634,2.8301,0;-8.366,10.0263,0;-8.134,6.4282,0;-6.5,11.2583,0;-9.5,6.0622,0;-8.5,7.7942,0;-9,6.9282,0;.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;-4.567,10.6423,0;-5.433,10.1423,0;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;-4.067,9.7763,0;-4.933,9.2763,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.067,8.0442,0;-3.933,7.5442,0;-3.433,6.6782,0;-2.567,7.1782,0;-9.567,4.9462,0;-10.433,5.4462,0;-6.567,10.1423,0;-7.433,10.6423,0;-8.433,8.9103,0;-7.567,8.4103,0;-10.933,4.5801,0;-7.067,9.2763,0;-11.433,3.7141,0;-10.567,3.2141,0;-8.366,10.5263,0;-11.25,3.0311,0;

Duplicates ChEBI184706_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184706_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184706_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184706_s0_p7.sdf

Formula	C₂₆H₄₇NO₉P
MW	548.63
InChIKey	ZLBMVWNMXQYAGW-QNBGUKDENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	86
Number_Heavy_Atoms	37
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	29
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	1.75
logP	4.3129
PSA	177.04
MR	146.327
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-548.68563
PM7_Total_Energy_ev	-6853.38311
PM7_Electronic_Energy_ev	-72350.76577
PM7_Dipole_Debye	11.4321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.308
PM7_LUMO_Energy_ev	2.54
PM7_COSMO_Area_square_ang	484.93
PM7_COSMO_Volue_cubic_ang	720.49
PM7_Electron_Affinity_ev	-2.54
PM7_Ionization_Energy_ev	6.308
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-1.884
PM7_Electronigativity_ev	1.884
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	0.4011591320072333
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-hydroxy-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	CCCCC/C=C/C/C=CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)O
InChI	1/C26H48NO9P/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/h6-7,9-10,23-24,28H,2-5,8,11-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/fC26H47NO9P/h27H/q-1
InChI_3D	1S/C26H48NO9P/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/h6-7,9-10,23-24,28H,2-5,8,11-22,27H2,1H3,(H,30,31)(H,32,33)/p+1/b7-6-,10-9-/t23-,24+/m1/s1
AuxInfo	1/1/N:7,12,16,13,9,3,1,8,2,4,10,14,17,19,21,20,18,15,11,23,24,22,26,25,5,6,27,32,28,29,31,30,33,34,36,35,37/E:(30,31)(32,33)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s7;s9;s10;s11;s12s13;s14;s15;s17;s18;s19s20;;;;s6s22;s23s24;s25;d5;d6;;s6;s26;;s5s23;s22;s24;d30s33s35s36;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;s26;s27;s27;s32;s27;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5.5,11.2583,0;-9.634,3.8301,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-5,10.3923,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-4.5,9.5263,0;1,-3.4641,0;-2,5.1962,0;-4,8.6603,0;-2.5,6.0622,0;-3.5,7.7942,0;-3,6.9282,0;-10,5.1962,0;-7,10.3923,0;-8,8.6603,0;-10.5,4.3301,0;-7.5,9.5263,0;-11,3.4641,0;-5,12.1244,0;-8.7679,4.3301,0;-9.866,7.4282,0;-9.634,2.8301,0;-8.366,10.0263,0;-8.134,6.4282,0;-6.5,11.2583,0;-9.5,6.0622,0;-8.5,7.7942,0;-9,6.9282,0;.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;-4.567,10.6423,0;-5.433,10.1423,0;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;-4.067,9.7763,0;-4.933,9.2763,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.067,8.0442,0;-3.933,7.5442,0;-3.433,6.6782,0;-2.567,7.1782,0;-9.567,4.9462,0;-10.433,5.4462,0;-6.567,10.1423,0;-7.433,10.6423,0;-8.433,8.9103,0;-7.567,8.4103,0;-10.933,4.5801,0;-7.067,9.2763,0;-11.433,3.7141,0;-10.567,3.2141,0;-8.366,10.5263,0;-11.25,3.0311,0;
Duplicates	ChEBI184706_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184706_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184706_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184706_s0_p7.sdf