CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187117_s0_p0_t1 (101563)

Formula C₂₈H₄₉NO₁₁P

MW 606.67

InChIKey KYVBDKLPPNXNFH-XNGHVRRENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 92

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 32

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 2

XLogP3 0

XLogP 4.84

logP 4.2883

PSA 200.18

MR 156.738

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -654.4737

PM7_Total_Energy_ev -7718.00859

PM7_Electronic_Energy_ev -80665.6127

PM7_Dipole_Debye 15.88901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.256

PM7_LUMO_Energy_ev 1.777

PM7_COSMO_Area_square_ang 569.07

PM7_COSMO_Volue_cubic_ang 754.68

PM7_Electron_Affinity_ev -1.777

PM7_Ionization_Energy_ev 6.256

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -2.2395

PM7_Electronigativity_ev 2.2395

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 0.6243446097348437

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

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

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)/C=C/C(=O)CCC(=O)O)CO[P@](=O)(OCC[NH3+])O

InChI 1/C28H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h17,19,25H,2-16,18,20-23,29H2,1H3,(H,31,32)(H,35,36)/p-1/fC28H49NO11P/h29H/q-1

InChI_3D 1S/C28H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h17,19,25H,2-16,18,20-23,29H2,1H3,(H,31,32)(H,35,36)/p+1/b19-17+/t25-/m1/s1

AuxInfo 1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,10,8,1,9,2,24,25,26,27,3,28,5,6,4,29,32,30,34,35,33,31,36,38,39,40,37,41/E:(31,32)(35,36)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5s8;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;s24;;;s26s27;s24;s5;;d3;d4;d5;d6;;s4s28;s6s26;s25;s27;s31d36s39s40;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;s29;s29;s29;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,3.4641,0;-1.7321,-5.4641,0;-14.7224,-12.9641,0;0,1.7321,0;.5,2.5981,0;-2.5981,-5.9641,0;-13.8564,-12.4641,0;-3.4641,-6.4641,0;-12.9904,-11.9641,0;-4.3301,-6.9641,0;-12.1244,-11.4641,0;-5.1962,-7.4641,0;-11.2583,-10.9641,0;-6.0622,-7.9641,0;-10.3923,-10.4641,0;-6.9282,-8.4641,0;-9.5263,-9.9641,0;-7.7942,-8.9641,0;-8.6603,-9.4641,0;5.1962,-.4641,0;4.3301,-.9641,0;-.866,-3.9641,0;.866,-2.9641,0;0,-3.4641,0;6.0622,.0359,0;.5,4.3301,0;3.0981,-2.8301,0;-1.5,.866,0;1,-1.7321,0;2,3.4641,0;-.866,-5.9641,0;2.0981,-1.0981,0;-.5,-2.5981,0;-1.7321,-4.4641,0;3.4641,-1.4641,0;1.7321,-2.4641,0;2.5981,-1.9641,0;.5,0,0;-1,-.866,0;-14.4724,-13.3971,0;-14.9724,-12.5311,0;-15.1554,-13.2141,0;-.433,1.9821,0;.433,1.4821,0;.933,2.3481,0;.067,2.8481,0;-2.3481,-6.3971,0;-2.8481,-5.5311,0;-14.1064,-12.0311,0;-13.6064,-12.8971,0;-3.2141,-6.8971,0;-3.7141,-6.0311,0;-13.2404,-11.5311,0;-12.7404,-12.3971,0;-4.0801,-7.3971,0;-4.5801,-6.5311,0;-12.3744,-11.0311,0;-11.8744,-11.8971,0;-4.9462,-7.8971,0;-5.4462,-7.0311,0;-11.5083,-10.5311,0;-11.0083,-11.3971,0;-5.8122,-8.3971,0;-6.3122,-7.5311,0;-10.6423,-10.0311,0;-10.1423,-10.8971,0;-6.6782,-8.8971,0;-7.1782,-8.0311,0;-9.7763,-9.5311,0;-9.2763,-10.3971,0;-7.5442,-9.3971,0;-8.0442,-8.5311,0;-8.9103,-9.0311,0;-8.4103,-9.8971,0;5.4462,-.8971,0;4.9462,-.0311,0;4.0801,-.5311,0;4.5801,-1.3971,0;-.616,-4.3971,0;-1.116,-3.5311,0;.616,-2.5311,0;1.116,-3.3971,0;.25,-3.8971,0;6.3122,-.3971,0;5.8122,.4689,0;6.4952,.2859,0;

Duplicates ChEBI187117_s0_p0_t1;ChEBI187117_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187117_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187117_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187117_s0_p0_t1.sdf

Formula	C₂₈H₄₉NO₁₁P
MW	606.67
InChIKey	KYVBDKLPPNXNFH-XNGHVRRENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	92
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	32
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	2
XLogP3	0
XLogP	4.84
logP	4.2883
PSA	200.18
MR	156.738
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-654.4737
PM7_Total_Energy_ev	-7718.00859
PM7_Electronic_Energy_ev	-80665.6127
PM7_Dipole_Debye	15.88901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.256
PM7_LUMO_Energy_ev	1.777
PM7_COSMO_Area_square_ang	569.07
PM7_COSMO_Volue_cubic_ang	754.68
PM7_Electron_Affinity_ev	-1.777
PM7_Ionization_Energy_ev	6.256
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-2.2395
PM7_Electronigativity_ev	2.2395
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	0.6243446097348437
OPENEYE_Name	(~{E})-7-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,7-dioxo-hept-5-enoate
SMILES	C(=CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])C(=O)CCC(=O)[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)/C=C/C(=O)CCC(=O)O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C28H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h17,19,25H,2-16,18,20-23,29H2,1H3,(H,31,32)(H,35,36)/p-1/fC28H49NO11P/h29H/q-1
InChI_3D	1S/C28H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(33)37-22-25(23-39-41(35,36)38-21-20-29)40-28(34)19-17-24(30)16-18-26(31)32/h17,19,25H,2-16,18,20-23,29H2,1H3,(H,31,32)(H,35,36)/p+1/b19-17+/t25-/m1/s1
AuxInfo	1/1/N:7,11,13,15,17,19,21,23,22,20,18,16,14,12,10,8,1,9,2,24,25,26,27,3,28,5,6,4,29,32,30,34,35,33,31,36,38,39,40,37,41/E:(31,32)(35,36)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5s8;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;;s24;;;s26s27;s24;s5;;d3;d4;d5;d6;;s4s28;s6s26;s25;s27;s31d36s39s40;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;s29;s29;s29;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,3.4641,0;-1.7321,-5.4641,0;-14.7224,-12.9641,0;0,1.7321,0;.5,2.5981,0;-2.5981,-5.9641,0;-13.8564,-12.4641,0;-3.4641,-6.4641,0;-12.9904,-11.9641,0;-4.3301,-6.9641,0;-12.1244,-11.4641,0;-5.1962,-7.4641,0;-11.2583,-10.9641,0;-6.0622,-7.9641,0;-10.3923,-10.4641,0;-6.9282,-8.4641,0;-9.5263,-9.9641,0;-7.7942,-8.9641,0;-8.6603,-9.4641,0;5.1962,-.4641,0;4.3301,-.9641,0;-.866,-3.9641,0;.866,-2.9641,0;0,-3.4641,0;6.0622,.0359,0;.5,4.3301,0;3.0981,-2.8301,0;-1.5,.866,0;1,-1.7321,0;2,3.4641,0;-.866,-5.9641,0;2.0981,-1.0981,0;-.5,-2.5981,0;-1.7321,-4.4641,0;3.4641,-1.4641,0;1.7321,-2.4641,0;2.5981,-1.9641,0;.5,0,0;-1,-.866,0;-14.4724,-13.3971,0;-14.9724,-12.5311,0;-15.1554,-13.2141,0;-.433,1.9821,0;.433,1.4821,0;.933,2.3481,0;.067,2.8481,0;-2.3481,-6.3971,0;-2.8481,-5.5311,0;-14.1064,-12.0311,0;-13.6064,-12.8971,0;-3.2141,-6.8971,0;-3.7141,-6.0311,0;-13.2404,-11.5311,0;-12.7404,-12.3971,0;-4.0801,-7.3971,0;-4.5801,-6.5311,0;-12.3744,-11.0311,0;-11.8744,-11.8971,0;-4.9462,-7.8971,0;-5.4462,-7.0311,0;-11.5083,-10.5311,0;-11.0083,-11.3971,0;-5.8122,-8.3971,0;-6.3122,-7.5311,0;-10.6423,-10.0311,0;-10.1423,-10.8971,0;-6.6782,-8.8971,0;-7.1782,-8.0311,0;-9.7763,-9.5311,0;-9.2763,-10.3971,0;-7.5442,-9.3971,0;-8.0442,-8.5311,0;-8.9103,-9.0311,0;-8.4103,-9.8971,0;5.4462,-.8971,0;4.9462,-.0311,0;4.0801,-.5311,0;4.5801,-1.3971,0;-.616,-4.3971,0;-1.116,-3.5311,0;.616,-2.5311,0;1.116,-3.3971,0;.25,-3.8971,0;6.3122,-.3971,0;5.8122,.4689,0;6.4952,.2859,0;
Duplicates	ChEBI187117_s0_p0_t1;ChEBI187117_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187117_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187117_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187117_s0_p0_t1.sdf