CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184632_s0_p0 (99335)

Formula C₂₆H₅₀NO₁₀P

MW 567.66

InChIKey FKRARUNJJAIMOK-OTIVJZDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 31

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.98

logP 5.9702

PSA 181.49

MR 146.141

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -587.12374

PM7_Total_Energy_ev -7188.85208

PM7_Electronic_Energy_ev -77329.84066

PM7_Dipole_Debye 2.27384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.733

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 522.42

PM7_COSMO_Volue_cubic_ang 742.88

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 9.733

PM7_Energy_Gap_ev 9.112

PM7_Global_Hardness_ev 4.556

PM7_Global_Softness_ev 0.21949078138718173

PM7_Chemical_Potential_ev -5.177

PM7_Electronigativity_ev 5.177

PM7_Back_Donation_Energy_ev -1.139

PM7_Electrophilicity_ev 2.941322322212467

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

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

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

InChI 1/C26H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)34-21-23(22-36-38(32,33)35-20-19-27)37-26(31)18-15-16-24(28)29/h23H,2-22,27H2,1H3,(H,28,29)(H,32,33)/f/h28,32H

InChI_3D 1S/C26H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)34-21-23(22-36-38(32,33)35-20-19-27)37-26(31)18-15-16-24(28)29/h23H,2-22,27H2,1H3,(H,28,29)(H,32,33)/t23-/m1/s1

AuxInfo 1/1/N:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,22,23,24,25,26,1,2,3,27,28,32,29,30,31,33,34,36,37,35,38/E:(28,29)(32,33)/F:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,22,23,24,25,26,1,2,3,27,32,28,29,30,33,31,34,36,37,35,38/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s22;;;s24s25;s22;d1;d2;d3;;s1;;s2s24;s3s26;s23;s25;d31s33s36s37;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;s25;s26;s27;s27;s32;s33;/rC:;-1.7679,-6.3301,0;-2,-3.4641,0;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;-7.5981,-5.4282,0;-7.0981,-4.5622,0;-2.634,-4.8301,0;-4.366,-3.8301,0;-3.5,-4.3301,0;-8.0981,-6.2942,0;1,0,0;-2.634,-6.8301,0;-1.5,-4.3301,0;-6.9641,-2.3301,0;-.5,.866,0;-5.5981,-1.9641,0;-1.7679,-5.3301,0;-3,-3.4641,0;-6.5981,-3.6962,0;-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;-7.1651,-5.6782,0;-8.0311,-5.1782,0;-7.5311,-4.3122,0;-6.6651,-4.8122,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-3.75,-4.7631,0;-7.8481,-6.7272,0;-8.5981,-6.2942,0;-.25,1.299,0;-5.8481,-1.5311,0;

Duplicates ChEBI184632_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184632_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184632_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184632_s0_p0.sdf

Formula	C₂₆H₅₀NO₁₀P
MW	567.66
InChIKey	FKRARUNJJAIMOK-OTIVJZDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	31
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.98
logP	5.9702
PSA	181.49
MR	146.141
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-587.12374
PM7_Total_Energy_ev	-7188.85208
PM7_Electronic_Energy_ev	-77329.84066
PM7_Dipole_Debye	2.27384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.733
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	522.42
PM7_COSMO_Volue_cubic_ang	742.88
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	9.733
PM7_Energy_Gap_ev	9.112
PM7_Global_Hardness_ev	4.556
PM7_Global_Softness_ev	0.21949078138718173
PM7_Chemical_Potential_ev	-5.177
PM7_Electronigativity_ev	5.177
PM7_Back_Donation_Energy_ev	-1.139
PM7_Electrophilicity_ev	2.941322322212467
OPENEYE_Name	5-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-5-oxo-pentanoic acid
SMILES	C(=O)(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)O)CO[P@](=O)(OCCN)O
InChI	1/C26H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)34-21-23(22-36-38(32,33)35-20-19-27)37-26(31)18-15-16-24(28)29/h23H,2-22,27H2,1H3,(H,28,29)(H,32,33)/f/h28,32H
InChI_3D	1S/C26H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)34-21-23(22-36-38(32,33)35-20-19-27)37-26(31)18-15-16-24(28)29/h23H,2-22,27H2,1H3,(H,28,29)(H,32,33)/t23-/m1/s1
AuxInfo	1/1/N:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,22,23,24,25,26,1,2,3,27,28,32,29,30,31,33,34,36,37,35,38/E:(28,29)(32,33)/F:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,22,23,24,25,26,1,2,3,27,32,28,29,30,33,31,34,36,37,35,38/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s22;;;s24s25;s22;d1;d2;d3;;s1;;s2s24;s3s26;s23;s25;d31s33s36s37;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;s25;s26;s27;s27;s32;s33;/rC:;-1.7679,-6.3301,0;-2,-3.4641,0;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;-7.5981,-5.4282,0;-7.0981,-4.5622,0;-2.634,-4.8301,0;-4.366,-3.8301,0;-3.5,-4.3301,0;-8.0981,-6.2942,0;1,0,0;-2.634,-6.8301,0;-1.5,-4.3301,0;-6.9641,-2.3301,0;-.5,.866,0;-5.5981,-1.9641,0;-1.7679,-5.3301,0;-3,-3.4641,0;-6.5981,-3.6962,0;-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;-7.1651,-5.6782,0;-8.0311,-5.1782,0;-7.5311,-4.3122,0;-6.6651,-4.8122,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-4.116,-3.3971,0;-4.616,-4.2631,0;-3.75,-4.7631,0;-7.8481,-6.7272,0;-8.5981,-6.2942,0;-.25,1.299,0;-5.8481,-1.5311,0;
Duplicates	ChEBI184632_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184632_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184632_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184632_s0_p0.sdf