CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187834_s0_p7 (102233)

Formula C₃₉H₆₇NO₁₀P

MW 740.93

InChIKey KIZRNTPNVJRDSQ-PJPXASPWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 120

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 39

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.44

logP 8.7268

PSA 183.11

MR 207.993

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -612.41469

PM7_Total_Energy_ev -9016.06245

PM7_Electronic_Energy_ev -119679.64546

PM7_Dipole_Debye 16.30235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.376

PM7_LUMO_Energy_ev 2.692

PM7_COSMO_Area_square_ang 614.16

PM7_COSMO_Volue_cubic_ang 1027.4

PM7_Electron_Affinity_ev -2.692

PM7_Ionization_Energy_ev 6.376

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -1.842

PM7_Electronigativity_ev 1.842

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 0.37416894574327303

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-2-tridecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C39H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23-24,35-36H,3-10,12,14-15,18,21-22,25-34,40H2,1-2H3,(H,43,44)(H,45,46)/p-1/fC39H67NO10P/h40H/q-1

InChI_3D 1S/C39H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23-24,35-36H,3-10,12,14-15,18,21-22,25-34,40H2,1-2H3,(H,43,44)(H,45,46)/p+1/b13-11-,17-16-,20-19-,24-23-/t35-,36+/m1/s1

AuxInfo 1/1/N:12,13,21,22,26,27,24,29,18,31,8,33,6,34,16,4,2,14,1,3,15,32,5,7,30,17,28,23,25,19,20,36,37,35,39,38,9,10,11,40,41,42,43,45,44,46,47,50,49,48,51/E:(43,44)(45,46)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17s19;s18;s20;s21s24;s22;s25;s27;s28;s29;s30;s31;s32s33;;;;s11s35;s36s37;s38;d9;d10;d11;;s11;;s9s36;s10s39;s35;s37;d44s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-1,-5.1962,0;1.866,-5.4282,0;3.134,-12.6244,0;7,3.4641,0;12.2583,.5718,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;-1.5,-4.3301,0;2.7321,-4.9282,0;6,3.4641,0;11.3923,.0718,0;-2,-3.4641,0;4,3.4641,0;3.5981,-4.4282,0;5,3.4641,0;10.5263,-.4282,0;4.4641,-3.9282,0;9.6603,-.9282,0;5.3301,-3.4282,0;8.7942,-1.4282,0;6.1962,-2.9282,0;7.9282,-1.9282,0;7.0622,-2.4282,0;3.5,-11.2583,0;.5,-6.0622,0;1.5,-7.7942,0;4,-12.1244,0;1,-6.9282,0;4.5,-12.9904,0;-1.5,-6.0622,0;1,-4.9282,0;2.2679,-12.1244,0;3.366,-9.0263,0;3.134,-13.6244,0;1.634,-10.0263,0;0,-5.1962,0;1.866,-6.4282,0;3,-10.3923,0;2,-8.6603,0;2.5,-9.5263,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;12.0083,1.0048,0;12.5083,.1388,0;12.6913,.8218,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;2.4821,-4.4952,0;2.9821,-5.3612,0;6,3.9641,0;6,2.9641,0;11.6423,-.3612,0;11.1423,.5048,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;3.3481,-3.9952,0;3.8481,-4.8612,0;5,3.9641,0;5,2.9641,0;10.7763,-.8612,0;10.2763,.0048,0;4.2141,-3.4952,0;4.7141,-4.3612,0;9.9103,-1.3612,0;9.4103,-.4952,0;5.0801,-2.9952,0;5.5801,-3.8612,0;9.0442,-1.8612,0;8.5442,-.9952,0;5.9462,-2.4952,0;6.4462,-3.3612,0;8.1782,-2.3612,0;7.6782,-1.4952,0;6.8122,-1.9952,0;7.3122,-2.8612,0;3.067,-11.5083,0;3.933,-11.0083,0;.067,-6.3122,0;.933,-5.8122,0;1.933,-7.5442,0;1.067,-8.0442,0;4.433,-11.8744,0;.567,-7.1782,0;4.933,-12.7404,0;4.067,-13.2404,0;4.75,-13.4234,0;

Duplicates ChEBI187834_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187834_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187834_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187834_s0_p7.sdf

Formula	C₃₉H₆₇NO₁₀P
MW	740.93
InChIKey	KIZRNTPNVJRDSQ-PJPXASPWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	120
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	39
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.44
logP	8.7268
PSA	183.11
MR	207.993
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-612.41469
PM7_Total_Energy_ev	-9016.06245
PM7_Electronic_Energy_ev	-119679.64546
PM7_Dipole_Debye	16.30235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.376
PM7_LUMO_Energy_ev	2.692
PM7_COSMO_Area_square_ang	614.16
PM7_COSMO_Volue_cubic_ang	1027.4
PM7_Electron_Affinity_ev	-2.692
PM7_Ionization_Energy_ev	6.376
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-1.842
PM7_Electronigativity_ev	1.842
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	0.37416894574327303
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-2-tridecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C39H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23-24,35-36H,3-10,12,14-15,18,21-22,25-34,40H2,1-2H3,(H,43,44)(H,45,46)/p-1/fC39H67NO10P/h40H/q-1
InChI_3D	1S/C39H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23-24,35-36H,3-10,12,14-15,18,21-22,25-34,40H2,1-2H3,(H,43,44)(H,45,46)/p+1/b13-11-,17-16-,20-19-,24-23-/t35-,36+/m1/s1
AuxInfo	1/1/N:12,13,21,22,26,27,24,29,18,31,8,33,6,34,16,4,2,14,1,3,15,32,5,7,30,17,28,23,25,19,20,36,37,35,39,38,9,10,11,40,41,42,43,45,44,46,47,50,49,48,51/E:(43,44)(45,46)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17s19;s18;s20;s21s24;s22;s25;s27;s28;s29;s30;s31;s32s33;;;;s11s35;s36s37;s38;d9;d10;d11;;s11;;s9s36;s10s39;s35;s37;d44s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-1,-5.1962,0;1.866,-5.4282,0;3.134,-12.6244,0;7,3.4641,0;12.2583,.5718,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;-1.5,-4.3301,0;2.7321,-4.9282,0;6,3.4641,0;11.3923,.0718,0;-2,-3.4641,0;4,3.4641,0;3.5981,-4.4282,0;5,3.4641,0;10.5263,-.4282,0;4.4641,-3.9282,0;9.6603,-.9282,0;5.3301,-3.4282,0;8.7942,-1.4282,0;6.1962,-2.9282,0;7.9282,-1.9282,0;7.0622,-2.4282,0;3.5,-11.2583,0;.5,-6.0622,0;1.5,-7.7942,0;4,-12.1244,0;1,-6.9282,0;4.5,-12.9904,0;-1.5,-6.0622,0;1,-4.9282,0;2.2679,-12.1244,0;3.366,-9.0263,0;3.134,-13.6244,0;1.634,-10.0263,0;0,-5.1962,0;1.866,-6.4282,0;3,-10.3923,0;2,-8.6603,0;2.5,-9.5263,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;12.0083,1.0048,0;12.5083,.1388,0;12.6913,.8218,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;2.4821,-4.4952,0;2.9821,-5.3612,0;6,3.9641,0;6,2.9641,0;11.6423,-.3612,0;11.1423,.5048,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;3.3481,-3.9952,0;3.8481,-4.8612,0;5,3.9641,0;5,2.9641,0;10.7763,-.8612,0;10.2763,.0048,0;4.2141,-3.4952,0;4.7141,-4.3612,0;9.9103,-1.3612,0;9.4103,-.4952,0;5.0801,-2.9952,0;5.5801,-3.8612,0;9.0442,-1.8612,0;8.5442,-.9952,0;5.9462,-2.4952,0;6.4462,-3.3612,0;8.1782,-2.3612,0;7.6782,-1.4952,0;6.8122,-1.9952,0;7.3122,-2.8612,0;3.067,-11.5083,0;3.933,-11.0083,0;.067,-6.3122,0;.933,-5.8122,0;1.933,-7.5442,0;1.067,-8.0442,0;4.433,-11.8744,0;.567,-7.1782,0;4.933,-12.7404,0;4.067,-13.2404,0;4.75,-13.4234,0;
Duplicates	ChEBI187834_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187834_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187834_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187834_s0_p7.sdf