CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185470_s0_p7 (100099)

Formula C₂₆H₄₇NO₁₁P

MW 580.63

InChIKey IMHWZIBEXZSLHP-FNALAXNMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 88

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 31

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.73

logP 3.7305

PSA 200.18

MR 147.598

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -657.11004

PM7_Total_Energy_ev -7445.6558

PM7_Electronic_Energy_ev -74155.27445

PM7_Dipole_Debye 13.00367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.48

PM7_LUMO_Energy_ev 2.801

PM7_COSMO_Area_square_ang 574.77

PM7_COSMO_Volue_cubic_ang 733.59

PM7_Electron_Affinity_ev -2.801

PM7_Ionization_Energy_ev 6.48

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -1.8395

PM7_Electronigativity_ev 1.8395

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 0.3645900495636246

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC=O)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C26H48NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(29)35-19-22(38-25(30)17-15-18-28)20-36-39(33,34)37-21-23(27)26(31)32/h18,22-23H,2-17,19-21,27H2,1H3,(H,31,32)(H,33,34)/p-1/fC26H47NO11P/h27H/q-1

InChI_3D 1S/C26H48NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(29)35-19-22(38-25(30)17-15-18-28)20-36-39(33,34)37-21-23(27)26(31)32/h18,22-23H,2-17,19-21,27H2,1H3,(H,31,32)(H,33,34)/p+1/t22-,23+/m1/s1

AuxInfo 1/1/N:5,9,11,13,15,17,19,21,20,18,16,14,12,10,6,7,8,1,23,24,22,26,25,2,3,4,27,28,29,30,31,33,32,34,35,38,37,36,39/E:(31,32)(33,34)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3s6;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;s4s22;s23s24;s25;d1;d2;d3;d4;;s4;;s2s23;s3s26;s22;s24;d32s34s37s38;s1;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;s27;/rC:;-1.2679,-5.4641,0;-1.5,-2.5981,0;-7.6962,.4019,0;11.7224,-12.9641,0;-.5,-.866,0;-.4019,-5.9641,0;-1,-1.7321,0;10.8564,-12.4641,0;.4641,-6.4641,0;9.9904,-11.9641,0;1.3301,-6.9641,0;9.1244,-11.4641,0;2.1962,-7.4641,0;8.2583,-10.9641,0;3.0622,-7.9641,0;7.3923,-10.4641,0;3.9282,-8.4641,0;6.5263,-9.9641,0;4.7942,-8.9641,0;5.6603,-9.4641,0;-7.3301,-.9641,0;-2.134,-3.9641,0;-3.866,-2.9641,0;-8.1962,-.4641,0;-3,-3.4641,0;-9.0622,.0359,0;1,0,0;-2.134,-5.9641,0;-1,-3.4641,0;-6.6962,.4019,0;-5.0981,-1.0981,0;-8.1962,1.2679,0;-6.0981,-2.8301,0;-1.2679,-4.4641,0;-2.5,-2.5981,0;-6.4641,-1.4641,0;-4.7321,-2.4641,0;-5.5981,-1.9641,0;-.25,.433,0;11.4724,-13.3971,0;11.9724,-12.5311,0;12.1554,-13.2141,0;-.933,-.616,0;-.067,-1.116,0;-.6519,-6.3971,0;-.1519,-5.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.1064,-12.0311,0;10.6064,-12.8971,0;.2141,-6.8971,0;.7141,-6.0311,0;10.2404,-11.5311,0;9.7404,-12.3971,0;1.0801,-7.3971,0;1.5801,-6.5311,0;9.3744,-11.0311,0;8.8744,-11.8971,0;1.9462,-7.8971,0;2.4462,-7.0311,0;8.5083,-10.5311,0;8.0083,-11.3971,0;2.8122,-8.3971,0;3.3122,-7.5311,0;7.6423,-10.0311,0;7.1423,-10.8971,0;3.6782,-8.8971,0;4.1782,-8.0311,0;6.7763,-9.5311,0;6.2763,-10.3971,0;4.5442,-9.3971,0;5.0442,-8.5311,0;5.9103,-9.0311,0;5.4103,-9.8971,0;-7.5801,-1.3971,0;-7.0801,-.5311,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-3.616,-2.5311,0;-4.116,-3.3971,0;-8.4462,-.8971,0;-3.25,-3.8971,0;-9.3122,-.3971,0;-8.8122,.4689,0;-9.4952,.2859,0;

Duplicates ChEBI185470_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185470_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185470_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185470_s0_p7.sdf

Formula	C₂₆H₄₇NO₁₁P
MW	580.63
InChIKey	IMHWZIBEXZSLHP-FNALAXNMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	88
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	31
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.73
logP	3.7305
PSA	200.18
MR	147.598
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-657.11004
PM7_Total_Energy_ev	-7445.6558
PM7_Electronic_Energy_ev	-74155.27445
PM7_Dipole_Debye	13.00367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.48
PM7_LUMO_Energy_ev	2.801
PM7_COSMO_Area_square_ang	574.77
PM7_COSMO_Volue_cubic_ang	733.59
PM7_Electron_Affinity_ev	-2.801
PM7_Ionization_Energy_ev	6.48
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-1.8395
PM7_Electronigativity_ev	1.8395
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	0.3645900495636246
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC=O)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C26H48NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(29)35-19-22(38-25(30)17-15-18-28)20-36-39(33,34)37-21-23(27)26(31)32/h18,22-23H,2-17,19-21,27H2,1H3,(H,31,32)(H,33,34)/p-1/fC26H47NO11P/h27H/q-1
InChI_3D	1S/C26H48NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(29)35-19-22(38-25(30)17-15-18-28)20-36-39(33,34)37-21-23(27)26(31)32/h18,22-23H,2-17,19-21,27H2,1H3,(H,31,32)(H,33,34)/p+1/t22-,23+/m1/s1
AuxInfo	1/1/N:5,9,11,13,15,17,19,21,20,18,16,14,12,10,6,7,8,1,23,24,22,26,25,2,3,4,27,28,29,30,31,33,32,34,35,38,37,36,39/E:(31,32)(33,34)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3s6;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;;s4s22;s23s24;s25;d1;d2;d3;d4;;s4;;s2s23;s3s26;s22;s24;d32s34s37s38;s1;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;s27;/rC:;-1.2679,-5.4641,0;-1.5,-2.5981,0;-7.6962,.4019,0;11.7224,-12.9641,0;-.5,-.866,0;-.4019,-5.9641,0;-1,-1.7321,0;10.8564,-12.4641,0;.4641,-6.4641,0;9.9904,-11.9641,0;1.3301,-6.9641,0;9.1244,-11.4641,0;2.1962,-7.4641,0;8.2583,-10.9641,0;3.0622,-7.9641,0;7.3923,-10.4641,0;3.9282,-8.4641,0;6.5263,-9.9641,0;4.7942,-8.9641,0;5.6603,-9.4641,0;-7.3301,-.9641,0;-2.134,-3.9641,0;-3.866,-2.9641,0;-8.1962,-.4641,0;-3,-3.4641,0;-9.0622,.0359,0;1,0,0;-2.134,-5.9641,0;-1,-3.4641,0;-6.6962,.4019,0;-5.0981,-1.0981,0;-8.1962,1.2679,0;-6.0981,-2.8301,0;-1.2679,-4.4641,0;-2.5,-2.5981,0;-6.4641,-1.4641,0;-4.7321,-2.4641,0;-5.5981,-1.9641,0;-.25,.433,0;11.4724,-13.3971,0;11.9724,-12.5311,0;12.1554,-13.2141,0;-.933,-.616,0;-.067,-1.116,0;-.6519,-6.3971,0;-.1519,-5.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;11.1064,-12.0311,0;10.6064,-12.8971,0;.2141,-6.8971,0;.7141,-6.0311,0;10.2404,-11.5311,0;9.7404,-12.3971,0;1.0801,-7.3971,0;1.5801,-6.5311,0;9.3744,-11.0311,0;8.8744,-11.8971,0;1.9462,-7.8971,0;2.4462,-7.0311,0;8.5083,-10.5311,0;8.0083,-11.3971,0;2.8122,-8.3971,0;3.3122,-7.5311,0;7.6423,-10.0311,0;7.1423,-10.8971,0;3.6782,-8.8971,0;4.1782,-8.0311,0;6.7763,-9.5311,0;6.2763,-10.3971,0;4.5442,-9.3971,0;5.0442,-8.5311,0;5.9103,-9.0311,0;5.4103,-9.8971,0;-7.5801,-1.3971,0;-7.0801,-.5311,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-3.616,-2.5311,0;-4.116,-3.3971,0;-8.4462,-.8971,0;-3.25,-3.8971,0;-9.3122,-.3971,0;-8.8122,.4689,0;-9.4952,.2859,0;
Duplicates	ChEBI185470_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185470_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185470_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185470_s0_p7.sdf