CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184719_s0_t1 (99417)

Formula C₂₉H₄₉O₁₃P

MW 636.67

InChIKey RZJYFZCOVPWATK-FNNGQFQKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 94

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 93

Rotat_Bonds 35

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.31

logP 4.3996

PSA 213

MR 159.904

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -734.38283

PM7_Total_Energy_ev -8245.32866

PM7_Electronic_Energy_ev -86198.27399

PM7_Dipole_Debye 15.36251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.578

PM7_LUMO_Energy_ev 3.663

PM7_COSMO_Area_square_ang 602.13

PM7_COSMO_Volue_cubic_ang 804.85

PM7_Electron_Affinity_ev -3.663

PM7_Ionization_Energy_ev 3.578

PM7_Energy_Gap_ev 7.241

PM7_Global_Hardness_ev 3.6205

PM7_Global_Softness_ev 0.2762049440684988

PM7_Chemical_Potential_ev 0.0425

PM7_Electronigativity_ev -0.0425

PM7_Back_Donation_Energy_ev -0.905125

PM7_Electrophilicity_ev 0.000249447590111863

OPENEYE_Name (~{Z})-7-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-oxido-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,7-dioxo-hept-5-enoate

SMILES C(CC(=O)[O-])C(=O)C=CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O

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

InChI 1/C29H51O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(35)39-22-26(23-41-43(37,38)40-21-25(32)20-30)42-29(36)19-17-24(31)16-18-27(33)34/h17,19,25-26,30,32H,2-16,18,20-23H2,1H3,(H,33,34)(H,37,38)/p-2/fC29H49O13P/q-2

InChI_3D 1S/C29H51O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(35)39-22-26(23-41-43(37,38)40-21-25(32)20-30)42-29(36)19-17-24(31)16-18-27(33)34/h17,19,25-26,30,32H,2-16,18,20-23H2,1H3,(H,33,34)(H,37,38)/b19-17-/t25-,26+/m0/s1

AuxInfo 1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,26,25,27,3,28,29,4,5,6,36,30,37,31,35,32,33,34,38,39,41,42,40,43/E:(33,34)(37,38)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;;s3;s5;s6w8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;;;s24s26;s25s27;d3;d4;d5;d6;;s4;s24;s28;;s5s25;s6s29;s26;s27;d34s38s41s42;s1;s1;s2;s2;s7;s7;s7;s8;s9;s9;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;s29;s36;s37;/rC:;1,0,0;-1,0,0;2,0,0;.232,-6.3301,0;-1.5,-2.5981,0;13.2224,-13.8301,0;-1.5,-.866,0;1.0981,-6.8301,0;-1,-1.7321,0;12.3564,-13.3301,0;1.9641,-7.3301,0;11.4904,-12.8301,0;2.8301,-7.8301,0;10.6244,-12.3301,0;3.6961,-8.3301,0;9.7583,-11.8301,0;4.5622,-8.8301,0;8.8923,-11.3301,0;5.4282,-9.3301,0;8.0263,-10.8301,0;6.2942,-9.8301,0;7.1603,-10.3301,0;-7.5622,-.8301,0;-.634,-4.8301,0;-5.8301,-1.8301,0;-2.366,-3.8301,0;-6.6962,-1.3301,0;-1.5,-4.3301,0;-1.5,.866,0;2.5,-.866,0;-.634,-6.8301,0;-2.5,-2.5981,0;-3.5981,-1.9641,0;2.5,.866,0;-8.4282,-.3301,0;-7.1962,-2.1962,0;-4.5981,-3.6962,0;.232,-5.3301,0;-1,-3.4641,0;-4.9641,-2.3301,0;-3.2321,-3.3301,0;-4.0981,-2.8301,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;12.9724,-14.2631,0;13.4724,-13.3971,0;13.6554,-14.0801,0;-2,-.866,0;.8481,-7.2631,0;1.3481,-6.3971,0;-.5,-1.7321,0;12.6064,-12.8971,0;12.1064,-13.7631,0;1.7141,-7.7631,0;2.2141,-6.8971,0;11.7404,-12.3971,0;11.2404,-13.2631,0;2.5801,-8.2631,0;3.0801,-7.3971,0;10.8744,-11.8971,0;10.3744,-12.7631,0;3.4461,-8.7631,0;3.9461,-7.8971,0;10.0083,-11.3971,0;9.5083,-12.2631,0;4.3122,-9.2631,0;4.8122,-8.3971,0;9.1423,-10.8971,0;8.6423,-11.7631,0;5.1782,-9.7631,0;5.6782,-8.8971,0;8.2763,-10.3971,0;7.7763,-11.2631,0;6.0442,-10.2631,0;6.5442,-9.3971,0;7.4103,-9.8971,0;6.9103,-10.7631,0;-7.3122,-.3971,0;-7.8122,-1.2631,0;-.884,-5.2631,0;-.384,-4.3971,0;-6.0801,-2.2631,0;-5.5801,-1.3971,0;-2.116,-3.3971,0;-2.616,-4.2631,0;-6.4462,-.8971,0;-1.75,-4.7631,0;-8.4282,.1699,0;-7.6962,-2.1962,0;

Duplicates ChEBI184719_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184719_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184719_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184719_s0_t1.sdf

Formula	C₂₉H₄₉O₁₃P
MW	636.67
InChIKey	RZJYFZCOVPWATK-FNNGQFQKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	94
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	93
Rotat_Bonds	35
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.31
logP	4.3996
PSA	213
MR	159.904
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-734.38283
PM7_Total_Energy_ev	-8245.32866
PM7_Electronic_Energy_ev	-86198.27399
PM7_Dipole_Debye	15.36251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.578
PM7_LUMO_Energy_ev	3.663
PM7_COSMO_Area_square_ang	602.13
PM7_COSMO_Volue_cubic_ang	804.85
PM7_Electron_Affinity_ev	-3.663
PM7_Ionization_Energy_ev	3.578
PM7_Energy_Gap_ev	7.241
PM7_Global_Hardness_ev	3.6205
PM7_Global_Softness_ev	0.2762049440684988
PM7_Chemical_Potential_ev	0.0425
PM7_Electronigativity_ev	-0.0425
PM7_Back_Donation_Energy_ev	-0.905125
PM7_Electrophilicity_ev	0.000249447590111863
OPENEYE_Name	(~{Z})-7-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-oxido-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,7-dioxo-hept-5-enoate
SMILES	C(CC(=O)[O-])C(=O)C=CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)/C=CC(=O)CCC(=O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C29H51O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(35)39-22-26(23-41-43(37,38)40-21-25(32)20-30)42-29(36)19-17-24(31)16-18-27(33)34/h17,19,25-26,30,32H,2-16,18,20-23H2,1H3,(H,33,34)(H,37,38)/p-2/fC29H49O13P/q-2
InChI_3D	1S/C29H51O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28(35)39-22-26(23-41-43(37,38)40-21-25(32)20-30)42-29(36)19-17-24(31)16-18-27(33)34/h17,19,25-26,30,32H,2-16,18,20-23H2,1H3,(H,33,34)(H,37,38)/b19-17-/t25-,26+/m0/s1
AuxInfo	1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,26,25,27,3,28,29,4,5,6,36,30,37,31,35,32,33,34,38,39,41,42,40,43/E:(33,34)(37,38)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;;s3;s5;s6w8;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;;;;s24s26;s25s27;d3;d4;d5;d6;;s4;s24;s28;;s5s25;s6s29;s26;s27;d34s38s41s42;s1;s1;s2;s2;s7;s7;s7;s8;s9;s9;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;s29;s36;s37;/rC:;1,0,0;-1,0,0;2,0,0;.232,-6.3301,0;-1.5,-2.5981,0;13.2224,-13.8301,0;-1.5,-.866,0;1.0981,-6.8301,0;-1,-1.7321,0;12.3564,-13.3301,0;1.9641,-7.3301,0;11.4904,-12.8301,0;2.8301,-7.8301,0;10.6244,-12.3301,0;3.6961,-8.3301,0;9.7583,-11.8301,0;4.5622,-8.8301,0;8.8923,-11.3301,0;5.4282,-9.3301,0;8.0263,-10.8301,0;6.2942,-9.8301,0;7.1603,-10.3301,0;-7.5622,-.8301,0;-.634,-4.8301,0;-5.8301,-1.8301,0;-2.366,-3.8301,0;-6.6962,-1.3301,0;-1.5,-4.3301,0;-1.5,.866,0;2.5,-.866,0;-.634,-6.8301,0;-2.5,-2.5981,0;-3.5981,-1.9641,0;2.5,.866,0;-8.4282,-.3301,0;-7.1962,-2.1962,0;-4.5981,-3.6962,0;.232,-5.3301,0;-1,-3.4641,0;-4.9641,-2.3301,0;-3.2321,-3.3301,0;-4.0981,-2.8301,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;12.9724,-14.2631,0;13.4724,-13.3971,0;13.6554,-14.0801,0;-2,-.866,0;.8481,-7.2631,0;1.3481,-6.3971,0;-.5,-1.7321,0;12.6064,-12.8971,0;12.1064,-13.7631,0;1.7141,-7.7631,0;2.2141,-6.8971,0;11.7404,-12.3971,0;11.2404,-13.2631,0;2.5801,-8.2631,0;3.0801,-7.3971,0;10.8744,-11.8971,0;10.3744,-12.7631,0;3.4461,-8.7631,0;3.9461,-7.8971,0;10.0083,-11.3971,0;9.5083,-12.2631,0;4.3122,-9.2631,0;4.8122,-8.3971,0;9.1423,-10.8971,0;8.6423,-11.7631,0;5.1782,-9.7631,0;5.6782,-8.8971,0;8.2763,-10.3971,0;7.7763,-11.2631,0;6.0442,-10.2631,0;6.5442,-9.3971,0;7.4103,-9.8971,0;6.9103,-10.7631,0;-7.3122,-.3971,0;-7.8122,-1.2631,0;-.884,-5.2631,0;-.384,-4.3971,0;-6.0801,-2.2631,0;-5.5801,-1.3971,0;-2.116,-3.3971,0;-2.616,-4.2631,0;-6.4462,-.8971,0;-1.75,-4.7631,0;-8.4282,.1699,0;-7.6962,-2.1962,0;
Duplicates	ChEBI184719_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184719_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184719_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184719_s0_t1.sdf