CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187037_s0_p7 (101497)

Formula C₂₈H₅₁NO₁₁P

MW 608.68

InChIKey WILWBFQMVWPUNV-YBZJLOLANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 94

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 93

Rotat_Bonds 33

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.82

logP 4.0801

PSA 203.34

MR 157.7

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -657.02802

PM7_Total_Energy_ev -7744.92861

PM7_Electronic_Energy_ev -81343.41438

PM7_Dipole_Debye 14.38203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.274

PM7_LUMO_Energy_ev 2.85

PM7_COSMO_Area_square_ang 600.72

PM7_COSMO_Volue_cubic_ang 791.84

PM7_Electron_Affinity_ev -2.85

PM7_Ionization_Energy_ev 6.274

PM7_Energy_Gap_ev 9.124

PM7_Global_Hardness_ev 4.562

PM7_Global_Softness_ev 0.21920210434020165

PM7_Chemical_Potential_ev -1.712

PM7_Electronigativity_ev 1.712

PM7_Back_Donation_Energy_ev -1.1405

PM7_Electrophilicity_ev 0.321234546251644

OPENEYE_Name (~{E},4~{R})-7-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-hydroxy-7-oxo-hept-2-enoate

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

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

InChI 1/C28H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h16,18,24-25,30H,2-15,17,19-23,29H2,1H3,(H,31,32)(H,35,36)/p-1/fC28H51NO11P/h29H/q-1

InChI_3D 1S/C28H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h16,18,24-25,30H,2-15,17,19-23,29H2,1H3,(H,31,32)(H,35,36)/p+1/b18-16+/t24-,25+/m0/s1

AuxInfo 1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,7,2,11,1,8,23,24,25,26,27,28,3,4,5,29,35,30,34,31,32,33,36,37,39,40,38,41/E:(31,32)(35,36)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s23;;;s2s11;s25s26;s23;d3;d4;d5;;s3;s27;;s4s25;s5s28;s24;s26;d33s36s39s40;s1;s2;s6;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;s25;s26;s26;s27;s28;s29;s29;s35;s29;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1962,0;8.1962,-2.1962,0;7.3301,-2.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;9.0622,-1.6962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;5.0981,-2.8301,0;0,1.7321,0;-.866,-2.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;6.4641,-3.1962,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1554,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;8.4462,-2.6292,0;7.9462,-1.7631,0;7.5801,-3.1292,0;7.0801,-2.2631,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.25,-5.6292,0;9.3122,-2.1292,0;8.8122,-1.2631,0;-1.299,-1.9821,0;9.4952,-1.4462,0;

Duplicates ChEBI187037_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187037_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187037_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187037_s0_p7.sdf

Formula	C₂₈H₅₁NO₁₁P
MW	608.68
InChIKey	WILWBFQMVWPUNV-YBZJLOLANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	94
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	93
Rotat_Bonds	33
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.82
logP	4.0801
PSA	203.34
MR	157.7
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-657.02802
PM7_Total_Energy_ev	-7744.92861
PM7_Electronic_Energy_ev	-81343.41438
PM7_Dipole_Debye	14.38203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.274
PM7_LUMO_Energy_ev	2.85
PM7_COSMO_Area_square_ang	600.72
PM7_COSMO_Volue_cubic_ang	791.84
PM7_Electron_Affinity_ev	-2.85
PM7_Ionization_Energy_ev	6.274
PM7_Energy_Gap_ev	9.124
PM7_Global_Hardness_ev	4.562
PM7_Global_Softness_ev	0.21920210434020165
PM7_Chemical_Potential_ev	-1.712
PM7_Electronigativity_ev	1.712
PM7_Back_Donation_Energy_ev	-1.1405
PM7_Electrophilicity_ev	0.321234546251644
OPENEYE_Name	(~{E},4~{R})-7-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-hydroxy-7-oxo-hept-2-enoate
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])O)C(=O)[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C28H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h16,18,24-25,30H,2-15,17,19-23,29H2,1H3,(H,31,32)(H,35,36)/p-1/fC28H51NO11P/h29H/q-1
InChI_3D	1S/C28H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h16,18,24-25,30H,2-15,17,19-23,29H2,1H3,(H,31,32)(H,35,36)/p+1/b18-16+/t24-,25+/m0/s1
AuxInfo	1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,7,2,11,1,8,23,24,25,26,27,28,3,4,5,29,35,30,34,31,32,33,36,37,39,40,38,41/E:(31,32)(35,36)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s23;;;s2s11;s25s26;s23;d3;d4;d5;;s3;s27;;s4s25;s5s28;s24;s26;d33s36s39s40;s1;s2;s6;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;s25;s26;s26;s27;s28;s29;s29;s35;s29;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1962,0;8.1962,-2.1962,0;7.3301,-2.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;9.0622,-1.6962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;5.0981,-2.8301,0;0,1.7321,0;-.866,-2.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;6.4641,-3.1962,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1554,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;8.4462,-2.6292,0;7.9462,-1.7631,0;7.5801,-3.1292,0;7.0801,-2.2631,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.25,-5.6292,0;9.3122,-2.1292,0;8.8122,-1.2631,0;-1.299,-1.9821,0;9.4952,-1.4462,0;
Duplicates	ChEBI187037_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187037_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187037_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187037_s0_p7.sdf