CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187788_s0_p7 (102194)

Formula C₂₇H₄₈NO₁₂P

MW 609.65

InChIKey GLCJANLAKISVBJ-ZZFLQPFTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 92

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 33

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.28

logP 4.0063

PSA 220.41

MR 153.977

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -720.79925

PM7_Total_Energy_ev -7877.99828

PM7_Electronic_Energy_ev -83222.29322

PM7_Dipole_Debye 7.52623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.298

PM7_LUMO_Energy_ev 4.743

PM7_COSMO_Area_square_ang 566.68

PM7_COSMO_Volue_cubic_ang 782.1

PM7_Electron_Affinity_ev -4.743

PM7_Ionization_Energy_ev 3.298

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev 0.7225

PM7_Electronigativity_ev -0.7225

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 0.06491807610993658

OPENEYE_Name 5-[(1~{R})-1-[[[(2~{S})-2-azaniumyl-2-carboxylato-ethoxy]-oxido-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-5-oxo-pentanoate

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

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

InChI 1/C27H50NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)37-19-22(40-26(32)18-15-16-24(29)30)20-38-41(35,36)39-21-23(28)27(33)34/h22-23H,2-21,28H2,1H3,(H,29,30)(H,33,34)(H,35,36)/p-2/fC27H48NO12P/h28H/q-2

InChI_3D 1S/C27H50NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)37-19-22(40-26(32)18-15-16-24(29)30)20-38-41(35,36)39-21-23(28)27(33)34/h22-23H,2-21,28H2,1H3,(H,29,30)(H,33,34)(H,35,36)/p+1/t22-,23+/m1/s1

AuxInfo 1/1/N:5,9,12,14,16,18,20,22,21,19,17,15,13,11,10,6,7,8,24,25,23,27,26,1,2,3,4,28,29,34,30,31,32,35,33,36,37,40,39,38,41/E:(29,30)(33,34)(35,36)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-O-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;;s4s23;s24s25;s26;d1;d2;d3;d4;;s1;s4;;s2s24;s3s27;s23;s25;d33s36s39s40;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;s25;s26;s27;s28;s28;s28;/rC:;-1.7679,-6.3301,0;-2,-3.4641,0;-9.1962,-2.1962,0;11.2224,-13.8301,0;-.5,-.866,0;-.9019,-6.8301,0;-1.5,-2.5981,0;10.3564,-13.3301,0;-1,-1.7321,0;-.0359,-7.3301,0;9.4904,-12.8301,0;.8301,-7.8301,0;8.6244,-12.3301,0;1.6962,-8.3301,0;7.7583,-11.8301,0;2.5622,-8.8301,0;6.8923,-11.3301,0;3.4282,-9.3301,0;6.0263,-10.8301,0;4.2942,-9.8301,0;5.1603,-10.3301,0;-7.8301,-1.8301,0;-2.634,-4.8301,0;-4.366,-3.8301,0;-8.6962,-1.3301,0;-3.5,-4.3301,0;-9.5622,-.8301,0;1,0,0;-2.634,-6.8301,0;-1.5,-4.3301,0;-8.6962,-3.0622,0;-5.5981,-1.9641,0;-.5,.866,0;-10.1962,-2.1962,0;-6.5981,-3.6962,0;-1.7679,-5.3301,0;-3,-3.4641,0;-6.9641,-2.3301,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;10.9724,-14.2631,0;11.4724,-13.3971,0;11.6554,-14.0801,0;-.933,-.616,0;-.067,-1.116,0;-1.1519,-7.2631,0;-.6519,-6.3971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.6064,-12.8971,0;10.1064,-13.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.2859,-7.7631,0;.2141,-6.8971,0;9.7404,-12.3971,0;9.2404,-13.2631,0;.5801,-8.2631,0;1.0801,-7.3971,0;8.8744,-11.8971,0;8.3744,-12.7631,0;1.4462,-8.7631,0;1.9462,-7.8971,0;8.0083,-11.3971,0;7.5083,-12.2631,0;2.3122,-9.2631,0;2.8122,-8.3971,0;7.1423,-10.8971,0;6.6423,-11.7631,0;3.1782,-9.7631,0;3.6782,-8.8971,0;6.2763,-10.3971,0;5.7763,-11.2631,0;4.0442,-10.2631,0;4.5442,-9.3971,0;5.4103,-9.8971,0;4.9103,-10.7631,0;-8.0801,-2.2631,0;-7.5801,-1.3971,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-8.4462,-.8971,0;-3.75,-4.7631,0;-9.3122,-.3971,0;-9.8122,-1.2631,0;-9.9952,-.5801,0;

Duplicates ChEBI187788_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187788_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187788_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187788_s0_p7.sdf

Formula	C₂₇H₄₈NO₁₂P
MW	609.65
InChIKey	GLCJANLAKISVBJ-ZZFLQPFTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	92
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	33
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.28
logP	4.0063
PSA	220.41
MR	153.977
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-720.79925
PM7_Total_Energy_ev	-7877.99828
PM7_Electronic_Energy_ev	-83222.29322
PM7_Dipole_Debye	7.52623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.298
PM7_LUMO_Energy_ev	4.743
PM7_COSMO_Area_square_ang	566.68
PM7_COSMO_Volue_cubic_ang	782.1
PM7_Electron_Affinity_ev	-4.743
PM7_Ionization_Energy_ev	3.298
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	0.7225
PM7_Electronigativity_ev	-0.7225
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	0.06491807610993658
OPENEYE_Name	5-[(1~{R})-1-[[[(2~{S})-2-azaniumyl-2-carboxylato-ethoxy]-oxido-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-5-oxo-pentanoate
SMILES	C(=O)(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C27H50NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)37-19-22(40-26(32)18-15-16-24(29)30)20-38-41(35,36)39-21-23(28)27(33)34/h22-23H,2-21,28H2,1H3,(H,29,30)(H,33,34)(H,35,36)/p-2/fC27H48NO12P/h28H/q-2
InChI_3D	1S/C27H50NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)37-19-22(40-26(32)18-15-16-24(29)30)20-38-41(35,36)39-21-23(28)27(33)34/h22-23H,2-21,28H2,1H3,(H,29,30)(H,33,34)(H,35,36)/p+1/t22-,23+/m1/s1
AuxInfo	1/1/N:5,9,12,14,16,18,20,22,21,19,17,15,13,11,10,6,7,8,24,25,23,27,26,1,2,3,4,28,29,34,30,31,32,35,33,36,37,40,39,38,41/E:(29,30)(33,34)(35,36)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-O-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s5;s6s8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;;s4s23;s24s25;s26;d1;d2;d3;d4;;s1;s4;;s2s24;s3s27;s23;s25;d33s36s39s40;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;s25;s26;s27;s28;s28;s28;/rC:;-1.7679,-6.3301,0;-2,-3.4641,0;-9.1962,-2.1962,0;11.2224,-13.8301,0;-.5,-.866,0;-.9019,-6.8301,0;-1.5,-2.5981,0;10.3564,-13.3301,0;-1,-1.7321,0;-.0359,-7.3301,0;9.4904,-12.8301,0;.8301,-7.8301,0;8.6244,-12.3301,0;1.6962,-8.3301,0;7.7583,-11.8301,0;2.5622,-8.8301,0;6.8923,-11.3301,0;3.4282,-9.3301,0;6.0263,-10.8301,0;4.2942,-9.8301,0;5.1603,-10.3301,0;-7.8301,-1.8301,0;-2.634,-4.8301,0;-4.366,-3.8301,0;-8.6962,-1.3301,0;-3.5,-4.3301,0;-9.5622,-.8301,0;1,0,0;-2.634,-6.8301,0;-1.5,-4.3301,0;-8.6962,-3.0622,0;-5.5981,-1.9641,0;-.5,.866,0;-10.1962,-2.1962,0;-6.5981,-3.6962,0;-1.7679,-5.3301,0;-3,-3.4641,0;-6.9641,-2.3301,0;-5.2321,-3.3301,0;-6.0981,-2.8301,0;10.9724,-14.2631,0;11.4724,-13.3971,0;11.6554,-14.0801,0;-.933,-.616,0;-.067,-1.116,0;-1.1519,-7.2631,0;-.6519,-6.3971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;10.6064,-12.8971,0;10.1064,-13.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.2859,-7.7631,0;.2141,-6.8971,0;9.7404,-12.3971,0;9.2404,-13.2631,0;.5801,-8.2631,0;1.0801,-7.3971,0;8.8744,-11.8971,0;8.3744,-12.7631,0;1.4462,-8.7631,0;1.9462,-7.8971,0;8.0083,-11.3971,0;7.5083,-12.2631,0;2.3122,-9.2631,0;2.8122,-8.3971,0;7.1423,-10.8971,0;6.6423,-11.7631,0;3.1782,-9.7631,0;3.6782,-8.8971,0;6.2763,-10.3971,0;5.7763,-11.2631,0;4.0442,-10.2631,0;4.5442,-9.3971,0;5.4103,-9.8971,0;4.9103,-10.7631,0;-8.0801,-2.2631,0;-7.5801,-1.3971,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-8.4462,-.8971,0;-3.75,-4.7631,0;-9.3122,-.3971,0;-9.8122,-1.2631,0;-9.9952,-.5801,0;
Duplicates	ChEBI187788_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187788_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187788_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187788_s0_p7.sdf