CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187788_s0_p0 (102193)

Formula C₂₇H₅₀NO₁₂P

MW 611.67

InChIKey GLCJANLAKISVBJ-SALDAHQFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 33

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.52

logP 5.4234

PSA 218.79

MR 152.719

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -675.64725

PM7_Total_Energy_ev -7902.70877

PM7_Electronic_Energy_ev -86081.42506

PM7_Dipole_Debye 6.40139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev -0.774

PM7_COSMO_Area_square_ang 550.99

PM7_COSMO_Volue_cubic_ang 781.19

PM7_Electron_Affinity_ev 0.774

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev -5.31

PM7_Electronigativity_ev 5.31

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 3.1080357142857142

OPENEYE_Name 5-[(1~{R})-1-[[[(2~{S})-2-amino-2-carboxy-ethoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-5-oxo-pentanoic acid

SMILES C(=O)(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)N)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)/f/h29,33,35H

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)/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:5,9,12,14,16,18,20,22,21,19,17,15,13,11,10,6,7,8,24,25,23,27,26,1,2,3,4,28,34,29,30,31,35,32,36,33,37,40,39,38,41/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s35;s36;/rC:;-1.7679,-6.3301,0;-2,-3.4641,0;-4.0981,.634,0;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;-5.0981,-1.0981,0;-2.634,-4.8301,0;-4.366,-3.8301,0;-4.5981,-.2321,0;-3.5,-4.3301,0;-3.7321,-.7321,0;1,0,0;-2.634,-6.8301,0;-1.5,-4.3301,0;-3.0981,.634,0;-6.9641,-2.3301,0;-.5,.866,0;-4.5981,1.5,0;-6.5981,-3.6962,0;-1.7679,-5.3301,0;-3,-3.4641,0;-5.5981,-1.9641,0;-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;-5.5311,-.8481,0;-4.6651,-1.3481,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-5.0311,.0179,0;-3.75,-4.7631,0;-3.299,-.4821,0;-3.7321,-1.2321,0;-.25,1.299,0;-4.3481,1.933,0;-7.0981,-3.6962,0;

Duplicates ChEBI187788_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187788_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187788_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187788_s0_p0.sdf

Formula	C₂₇H₅₀NO₁₂P
MW	611.67
InChIKey	GLCJANLAKISVBJ-SALDAHQFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	33
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.52
logP	5.4234
PSA	218.79
MR	152.719
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-675.64725
PM7_Total_Energy_ev	-7902.70877
PM7_Electronic_Energy_ev	-86081.42506
PM7_Dipole_Debye	6.40139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	-0.774
PM7_COSMO_Area_square_ang	550.99
PM7_COSMO_Volue_cubic_ang	781.19
PM7_Electron_Affinity_ev	0.774
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	-5.31
PM7_Electronigativity_ev	5.31
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	3.1080357142857142
OPENEYE_Name	5-[(1~{R})-1-[[[(2~{S})-2-amino-2-carboxy-ethoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-5-oxo-pentanoic acid
SMILES	C(=O)(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)N)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)/f/h29,33,35H
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)/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:5,9,12,14,16,18,20,22,21,19,17,15,13,11,10,6,7,8,24,25,23,27,26,1,2,3,4,28,34,29,30,31,35,32,36,33,37,40,39,38,41/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s35;s36;/rC:;-1.7679,-6.3301,0;-2,-3.4641,0;-4.0981,.634,0;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;-5.0981,-1.0981,0;-2.634,-4.8301,0;-4.366,-3.8301,0;-4.5981,-.2321,0;-3.5,-4.3301,0;-3.7321,-.7321,0;1,0,0;-2.634,-6.8301,0;-1.5,-4.3301,0;-3.0981,.634,0;-6.9641,-2.3301,0;-.5,.866,0;-4.5981,1.5,0;-6.5981,-3.6962,0;-1.7679,-5.3301,0;-3,-3.4641,0;-5.5981,-1.9641,0;-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;-5.5311,-.8481,0;-4.6651,-1.3481,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-5.0311,.0179,0;-3.75,-4.7631,0;-3.299,-.4821,0;-3.7321,-1.2321,0;-.25,1.299,0;-4.3481,1.933,0;-7.0981,-3.6962,0;
Duplicates	ChEBI187788_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187788_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187788_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187788_s0_p0.sdf