CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184631_s0_p0 (99333)

Formula C₂₉H₅₂NO₁₁P

MW 621.7

InChIKey YAEFPRJOBSEOBA-WBLKQFCRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 93

Rotat_Bonds 33

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.28

logP 6.0955

PSA 198.56

MR 160.288

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -602.68708

PM7_Total_Energy_ev -7879.08014

PM7_Electronic_Energy_ev -83289.30593

PM7_Dipole_Debye 2.61168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 598.01

PM7_COSMO_Volue_cubic_ang 807.22

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -5.534

PM7_Electronigativity_ev 5.534

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 3.660668897920153

OPENEYE_Name (~{E})-8-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,8-dioxo-oct-2-enoic acid

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

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

InChI 1/C29H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-26(24-40-42(36,37)39-22-21-30)41-29(35)18-15-16-25(31)19-20-27(32)33/h19-20,26H,2-18,21-24,30H2,1H3,(H,32,33)(H,36,37)/f/h32,36H

InChI_3D 1S/C29H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-26(24-40-42(36,37)39-22-21-30)41-29(35)18-15-16-25(31)19-20-27(32)33/h19-20,26H,2-18,21-24,30H2,1H3,(H,32,33)(H,36,37)/b20-19+/t26-/m1/s1

AuxInfo 1/1/N:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,8,9,10,1,2,25,26,27,28,3,29,4,5,6,30,31,32,36,33,34,35,37,38,40,41,39,42/E:(32,33)(36,37)/F:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,8,9,10,1,2,25,26,27,28,3,29,4,5,6,30,31,36,32,33,34,37,35,38,40,41,39,42/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;s25;;;s27s28;s25;d3;d4;d5;d6;;s4;;s5s27;s6s29;s26;s28;d35s37s40s41;s1;s2;s7;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;s27;s28;s28;s29;s30;s30;s36;s37;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,-.768,0;-4.5,.866,0;-6.866,-15.768,0;-1.5,.866,0;-6.866,-1.768,0;-3.5,.866,0;-6.866,-14.768,0;-2.5,.866,0;-6.866,-2.768,0;-6.866,-13.768,0;-6.866,-3.768,0;-6.866,-12.768,0;-6.866,-4.768,0;-6.866,-11.768,0;-6.866,-5.768,0;-6.866,-10.768,0;-6.866,-6.768,0;-6.866,-9.768,0;-6.866,-7.768,0;-6.866,-8.768,0;-3,4.7321,0;-4,4.7321,0;-6,.7321,0;-6,2.732,0;-6,1.7321,0;-2,4.7321,0;0,1.7321,0;1,-1.7321,0;-7.732,-.268,0;-5,0,0;-6,5.732,0;-.5,-2.5981,0;-7,4.732,0;-6,-.2679,0;-5,1.7321,0;-5,4.7321,0;-6,3.732,0;-6,4.732,0;.5,0,0;-1,-.866,0;-7.366,-15.768,0;-6.366,-15.768,0;-6.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-7.366,-1.768,0;-6.366,-1.7679,0;-3.5,.366,0;-3.5,1.366,0;-6.366,-14.768,0;-7.366,-14.768,0;-2.5,1.366,0;-2.5,.366,0;-7.366,-2.768,0;-6.366,-2.7679,0;-6.366,-13.768,0;-7.366,-13.768,0;-7.366,-3.768,0;-6.366,-3.7679,0;-6.366,-12.768,0;-7.366,-12.768,0;-7.366,-4.768,0;-6.366,-4.768,0;-6.366,-11.768,0;-7.366,-11.768,0;-7.366,-5.768,0;-6.366,-5.7679,0;-6.366,-10.768,0;-7.366,-10.768,0;-7.366,-6.768,0;-6.366,-6.7679,0;-6.366,-9.768,0;-7.366,-9.768,0;-7.366,-7.768,0;-6.366,-7.7679,0;-6.366,-8.768,0;-7.366,-8.768,0;-3,4.2321,0;-3,5.2321,0;-4,5.2321,0;-4,4.2321,0;-6.5,.732,0;-5.5,.7321,0;-5.5,2.7321,0;-6.5,2.732,0;-6.5,1.732,0;-1.75,4.299,0;-1.75,5.1651,0;-.25,-3.0311,0;-7.25,5.1651,0;

Duplicates ChEBI184631_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184631_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184631_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184631_s0_p0.sdf

Formula	C₂₉H₅₂NO₁₁P
MW	621.7
InChIKey	YAEFPRJOBSEOBA-WBLKQFCRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	93
Rotat_Bonds	33
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.28
logP	6.0955
PSA	198.56
MR	160.288
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-602.68708
PM7_Total_Energy_ev	-7879.08014
PM7_Electronic_Energy_ev	-83289.30593
PM7_Dipole_Debye	2.61168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	598.01
PM7_COSMO_Volue_cubic_ang	807.22
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-5.534
PM7_Electronigativity_ev	5.534
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	3.660668897920153
OPENEYE_Name	(~{E})-8-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,8-dioxo-oct-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C(=O)O)CO[P@](=O)(OCCN)O
InChI	1/C29H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-26(24-40-42(36,37)39-22-21-30)41-29(35)18-15-16-25(31)19-20-27(32)33/h19-20,26H,2-18,21-24,30H2,1H3,(H,32,33)(H,36,37)/f/h32,36H
InChI_3D	1S/C29H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-26(24-40-42(36,37)39-22-21-30)41-29(35)18-15-16-25(31)19-20-27(32)33/h19-20,26H,2-18,21-24,30H2,1H3,(H,32,33)(H,36,37)/b20-19+/t26-/m1/s1
AuxInfo	1/1/N:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,8,9,10,1,2,25,26,27,28,3,29,4,5,6,30,31,32,36,33,34,35,37,38,40,41,39,42/E:(32,33)(36,37)/F:7,11,14,16,18,20,22,24,23,21,19,17,15,13,12,8,9,10,1,2,25,26,27,28,3,29,4,5,6,30,31,36,32,33,34,37,35,38,40,41,39,42/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6;s7;s8s10;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;s25;;;s27s28;s25;d3;d4;d5;d6;;s4;;s5s27;s6s29;s26;s28;d35s37s40s41;s1;s2;s7;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;s27;s28;s28;s29;s30;s30;s36;s37;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,-.768,0;-4.5,.866,0;-6.866,-15.768,0;-1.5,.866,0;-6.866,-1.768,0;-3.5,.866,0;-6.866,-14.768,0;-2.5,.866,0;-6.866,-2.768,0;-6.866,-13.768,0;-6.866,-3.768,0;-6.866,-12.768,0;-6.866,-4.768,0;-6.866,-11.768,0;-6.866,-5.768,0;-6.866,-10.768,0;-6.866,-6.768,0;-6.866,-9.768,0;-6.866,-7.768,0;-6.866,-8.768,0;-3,4.7321,0;-4,4.7321,0;-6,.7321,0;-6,2.732,0;-6,1.7321,0;-2,4.7321,0;0,1.7321,0;1,-1.7321,0;-7.732,-.268,0;-5,0,0;-6,5.732,0;-.5,-2.5981,0;-7,4.732,0;-6,-.2679,0;-5,1.7321,0;-5,4.7321,0;-6,3.732,0;-6,4.732,0;.5,0,0;-1,-.866,0;-7.366,-15.768,0;-6.366,-15.768,0;-6.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-7.366,-1.768,0;-6.366,-1.7679,0;-3.5,.366,0;-3.5,1.366,0;-6.366,-14.768,0;-7.366,-14.768,0;-2.5,1.366,0;-2.5,.366,0;-7.366,-2.768,0;-6.366,-2.7679,0;-6.366,-13.768,0;-7.366,-13.768,0;-7.366,-3.768,0;-6.366,-3.7679,0;-6.366,-12.768,0;-7.366,-12.768,0;-7.366,-4.768,0;-6.366,-4.768,0;-6.366,-11.768,0;-7.366,-11.768,0;-7.366,-5.768,0;-6.366,-5.7679,0;-6.366,-10.768,0;-7.366,-10.768,0;-7.366,-6.768,0;-6.366,-6.7679,0;-6.366,-9.768,0;-7.366,-9.768,0;-7.366,-7.768,0;-6.366,-7.7679,0;-6.366,-8.768,0;-7.366,-8.768,0;-3,4.2321,0;-3,5.2321,0;-4,5.2321,0;-4,4.2321,0;-6.5,.732,0;-5.5,.7321,0;-5.5,2.7321,0;-6.5,2.732,0;-6.5,1.732,0;-1.75,4.299,0;-1.75,5.1651,0;-.25,-3.0311,0;-7.25,5.1651,0;
Duplicates	ChEBI184631_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184631_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184631_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184631_s0_p0.sdf