CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184631_s0_p7 (99334)

Formula C₂₉H₅₁NO₁₁P

MW 620.7

InChIKey YAEFPRJOBSEOBA-BGYYOHEKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 95

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 33

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.33

logP 4.6784

PSA 200.18

MR 161.545

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -650.5853

PM7_Total_Energy_ev -7867.75629

PM7_Electronic_Energy_ev -83703.75964

PM7_Dipole_Debye 17.9814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.678

PM7_LUMO_Energy_ev 1.766

PM7_COSMO_Area_square_ang 595.88

PM7_COSMO_Volue_cubic_ang 802.65

PM7_Electron_Affinity_ev -1.766

PM7_Ionization_Energy_ev 5.678

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -1.956

PM7_Electronigativity_ev 1.956

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 0.5139623858140785

OPENEYE_Name (~{E})-8-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,8-dioxo-oct-2-enoate

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

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C(=O)O)CO[P@](=O)(OCC[NH3+])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)/p-1/fC29H51NO11P/h30H/q-1

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)/p+1/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:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,2.5,0;-4.5,.866,0;-6.866,17.5,0;-1.5,.866,0;-6.866,3.5,0;-3.5,.866,0;-6.866,16.5,0;-2.5,.866,0;-6.866,4.5,0;-6.866,15.5,0;-6.866,5.5,0;-6.866,14.5,0;-6.866,6.5,0;-6.866,13.5,0;-6.866,7.5,0;-6.866,12.5,0;-6.866,8.5,0;-6.866,11.5,0;-6.866,9.5,0;-6.866,10.5,0;-6,-6,0;-6,-5,0;-6,1,0;-6,-1,0;-6,0,0;-6,-7,0;0,1.7321,0;1,-1.7321,0;-7.7321,2,0;-5,1.7321,0;-5,-3,0;-.5,-2.5981,0;-7,-3,0;-6,2,0;-5,0,0;-6,-4,0;-6,-2,0;-6,-3,0;.5,0,0;-1,-.866,0;-7.366,17.5,0;-6.366,17.5,0;-6.866,18,0;-1.5,.366,0;-1.5,1.366,0;-7.366,3.5,0;-6.366,3.5,0;-3.5,1.366,0;-3.5,.366,0;-6.366,16.5,0;-7.366,16.5,0;-2.5,.366,0;-2.5,1.366,0;-7.366,4.5,0;-6.366,4.5,0;-6.366,15.5,0;-7.366,15.5,0;-7.366,5.5,0;-6.366,5.5,0;-6.366,14.5,0;-7.366,14.5,0;-7.366,6.5,0;-6.366,6.5,0;-6.366,13.5,0;-7.366,13.5,0;-7.366,7.5,0;-6.366,7.5,0;-6.366,12.5,0;-7.366,12.5,0;-7.366,8.5,0;-6.366,8.5,0;-6.366,11.5,0;-7.366,11.5,0;-7.366,9.5,0;-6.366,9.5,0;-6.366,10.5,0;-7.366,10.5,0;-5.5,-6,0;-6.5,-6,0;-6.5,-5,0;-5.5,-5,0;-6.5,1,0;-5.5,1,0;-5.5,-1,0;-6.5,-1,0;-6.5,0,0;-5.5,-7,0;-6.5,-7,0;-6,-7.5,0;

Duplicates ChEBI184631_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184631_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184631_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184631_s0_p7.sdf

Formula	C₂₉H₅₁NO₁₁P
MW	620.7
InChIKey	YAEFPRJOBSEOBA-BGYYOHEKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	95
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	33
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.33
logP	4.6784
PSA	200.18
MR	161.545
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-650.5853
PM7_Total_Energy_ev	-7867.75629
PM7_Electronic_Energy_ev	-83703.75964
PM7_Dipole_Debye	17.9814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.678
PM7_LUMO_Energy_ev	1.766
PM7_COSMO_Area_square_ang	595.88
PM7_COSMO_Volue_cubic_ang	802.65
PM7_Electron_Affinity_ev	-1.766
PM7_Ionization_Energy_ev	5.678
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-1.956
PM7_Electronigativity_ev	1.956
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	0.5139623858140785
OPENEYE_Name	(~{E})-8-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,8-dioxo-oct-2-enoate
SMILES	C(=CC(=O)[O-])C(=O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C(=O)O)CO[P@](=O)(OCC[NH3+])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)/p-1/fC29H51NO11P/h30H/q-1
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)/p+1/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:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,2.5,0;-4.5,.866,0;-6.866,17.5,0;-1.5,.866,0;-6.866,3.5,0;-3.5,.866,0;-6.866,16.5,0;-2.5,.866,0;-6.866,4.5,0;-6.866,15.5,0;-6.866,5.5,0;-6.866,14.5,0;-6.866,6.5,0;-6.866,13.5,0;-6.866,7.5,0;-6.866,12.5,0;-6.866,8.5,0;-6.866,11.5,0;-6.866,9.5,0;-6.866,10.5,0;-6,-6,0;-6,-5,0;-6,1,0;-6,-1,0;-6,0,0;-6,-7,0;0,1.7321,0;1,-1.7321,0;-7.7321,2,0;-5,1.7321,0;-5,-3,0;-.5,-2.5981,0;-7,-3,0;-6,2,0;-5,0,0;-6,-4,0;-6,-2,0;-6,-3,0;.5,0,0;-1,-.866,0;-7.366,17.5,0;-6.366,17.5,0;-6.866,18,0;-1.5,.366,0;-1.5,1.366,0;-7.366,3.5,0;-6.366,3.5,0;-3.5,1.366,0;-3.5,.366,0;-6.366,16.5,0;-7.366,16.5,0;-2.5,.366,0;-2.5,1.366,0;-7.366,4.5,0;-6.366,4.5,0;-6.366,15.5,0;-7.366,15.5,0;-7.366,5.5,0;-6.366,5.5,0;-6.366,14.5,0;-7.366,14.5,0;-7.366,6.5,0;-6.366,6.5,0;-6.366,13.5,0;-7.366,13.5,0;-7.366,7.5,0;-6.366,7.5,0;-6.366,12.5,0;-7.366,12.5,0;-7.366,8.5,0;-6.366,8.5,0;-6.366,11.5,0;-7.366,11.5,0;-7.366,9.5,0;-6.366,9.5,0;-6.366,10.5,0;-7.366,10.5,0;-5.5,-6,0;-6.5,-6,0;-6.5,-5,0;-5.5,-5,0;-6.5,1,0;-5.5,1,0;-5.5,-1,0;-6.5,-1,0;-6.5,0,0;-5.5,-7,0;-6.5,-7,0;-6,-7.5,0;
Duplicates	ChEBI184631_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184631_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184631_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184631_s0_p7.sdf