CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183012_s0_p0 (97898)

Formula C₂₅H₄₈NO₉P

MW 537.63

InChIKey QYVWBNOJLAKOKN-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 29

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.15

logP 5.6944

PSA 161.26

MR 139.762

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.38656

PM7_Total_Energy_ev -6742.86448

PM7_Electronic_Energy_ev -66167.14936

PM7_Dipole_Debye 2.42368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 556.16

PM7_COSMO_Volue_cubic_ang 709.69

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 9.269

PM7_Global_Hardness_ev 4.6345

PM7_Global_Softness_ev 0.21577300679684971

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -1.158625

PM7_Electrophilicity_ev 2.755190662423131

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(4-oxobutanoyloxy)propyl] hexadecanoate

SMILES C(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN

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

InChI 1/C25H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(28)32-21-23(35-25(29)17-15-19-27)22-34-36(30,31)33-20-18-26/h19,23H,2-18,20-22,26H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C25H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(28)32-21-23(35-25(29)17-15-19-27)22-34-36(30,31)33-20-18-26/h19,23H,2-18,20-22,26H2,1H3,(H,30,31)/t23-/m1/s1

AuxInfo 1/1/N:4,8,10,12,14,16,18,20,19,17,15,13,11,9,5,6,7,21,1,22,23,24,25,2,3,26,27,28,29,30,31,32,34,35,33,36/E:(30,31)/F:4,8,10,12,14,16,18,20,19,17,15,13,11,9,5,6,7,21,1,22,23,24,25,2,3,26,27,28,29,31,30,32,34,35,33,36/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;;s21;;;s23s24;s21;d1;d2;d3;;;s2s23;s3s25;s22;s24;d30s31s34s35;s1;s4;s4;s4;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;s26;s31;/rC:;-1.2679,-5.4641,0;-1.5,-2.5981,0;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;-4.0981,.634,0;-4.5981,-.2321,0;-2.134,-3.9641,0;-3.866,-2.9641,0;-3,-3.4641,0;-3.5981,1.5,0;1,0,0;-2.134,-5.9641,0;-1,-3.4641,0;-6.4641,-1.4641,0;-6.0981,-2.8301,0;-1.2679,-4.4641,0;-2.5,-2.5981,0;-5.0981,-1.0981,0;-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;-3.6651,.384,0;-4.5311,.884,0;-5.0311,.0179,0;-4.1651,-.4821,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-3.616,-2.5311,0;-4.116,-3.3971,0;-3.25,-3.8971,0;-3.0981,1.5,0;-3.8481,1.933,0;-6.5981,-2.8301,0;

Duplicates ChEBI183012_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183012_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183012_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183012_s0_p0.sdf

Formula	C₂₅H₄₈NO₉P
MW	537.63
InChIKey	QYVWBNOJLAKOKN-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	29
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.15
logP	5.6944
PSA	161.26
MR	139.762
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.38656
PM7_Total_Energy_ev	-6742.86448
PM7_Electronic_Energy_ev	-66167.14936
PM7_Dipole_Debye	2.42368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	556.16
PM7_COSMO_Volue_cubic_ang	709.69
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	9.269
PM7_Global_Hardness_ev	4.6345
PM7_Global_Softness_ev	0.21577300679684971
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-1.158625
PM7_Electrophilicity_ev	2.755190662423131
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(4-oxobutanoyloxy)propyl] hexadecanoate
SMILES	C(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC=O)CO[P@](=O)(OCCN)O
InChI	1/C25H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(28)32-21-23(35-25(29)17-15-19-27)22-34-36(30,31)33-20-18-26/h19,23H,2-18,20-22,26H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C25H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(28)32-21-23(35-25(29)17-15-19-27)22-34-36(30,31)33-20-18-26/h19,23H,2-18,20-22,26H2,1H3,(H,30,31)/t23-/m1/s1
AuxInfo	1/1/N:4,8,10,12,14,16,18,20,19,17,15,13,11,9,5,6,7,21,1,22,23,24,25,2,3,26,27,28,29,30,31,32,34,35,33,36/E:(30,31)/F:4,8,10,12,14,16,18,20,19,17,15,13,11,9,5,6,7,21,1,22,23,24,25,2,3,26,27,28,29,31,30,32,34,35,33,36/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;;s21;;;s23s24;s21;d1;d2;d3;;;s2s23;s3s25;s22;s24;d30s31s34s35;s1;s4;s4;s4;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;s26;s31;/rC:;-1.2679,-5.4641,0;-1.5,-2.5981,0;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;-4.0981,.634,0;-4.5981,-.2321,0;-2.134,-3.9641,0;-3.866,-2.9641,0;-3,-3.4641,0;-3.5981,1.5,0;1,0,0;-2.134,-5.9641,0;-1,-3.4641,0;-6.4641,-1.4641,0;-6.0981,-2.8301,0;-1.2679,-4.4641,0;-2.5,-2.5981,0;-5.0981,-1.0981,0;-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;-3.6651,.384,0;-4.5311,.884,0;-5.0311,.0179,0;-4.1651,-.4821,0;-2.384,-4.3971,0;-1.884,-3.5311,0;-3.616,-2.5311,0;-4.116,-3.3971,0;-3.25,-3.8971,0;-3.0981,1.5,0;-3.8481,1.933,0;-6.5981,-2.8301,0;
Duplicates	ChEBI183012_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183012_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183012_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183012_s0_p0.sdf