CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184554_s0_p7 (99255)

Formula C₃₀H₅₀NO₁₃P

MW 663.7

InChIKey YTQPDFIMQDVQDS-UZTBZQDRNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 98

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 35

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 14

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.58

logP 4.1316

PSA 237.48

MR 168.124

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -747.82597

PM7_Total_Energy_ev -8568.76609

PM7_Electronic_Energy_ev -91078.36416

PM7_Dipole_Debye 12.26463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.039

PM7_LUMO_Energy_ev 4.357

PM7_COSMO_Area_square_ang 629.62

PM7_COSMO_Volue_cubic_ang 834.71

PM7_Electron_Affinity_ev -4.357

PM7_Ionization_Energy_ev 4.039

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev 0.159

PM7_Electronigativity_ev -0.159

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 0.003011076703191996

OPENEYE_Name (~{E})-8-[(1~{R})-1-[[[(2~{S})-2-azaniumyl-2-carboxylato-ethoxy]-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(C(=O)[O-])[NH3+]

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

InChI 1/C30H52NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(35)41-21-25(22-42-45(39,40)43-23-26(31)30(37)38)44-29(36)18-15-16-24(32)19-20-27(33)34/h19-20,25-26H,2-18,21-23,31H2,1H3,(H,33,34)(H,37,38)(H,39,40)/p-2/fC30H50NO13P/h31H/q-2

InChI_3D 1S/C30H52NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(35)41-21-25(22-42-45(39,40)43-23-26(31)30(37)38)44-29(36)18-15-16-24(32)19-20-27(33)34/h19-20,25-26H,2-18,21-23,31H2,1H3,(H,33,34)(H,37,38)(H,39,40)/p+1/b20-19+/t25-,26+/m1/s1

AuxInfo 1/1/N:8,12,15,17,19,21,23,25,24,22,20,18,16,14,13,9,10,11,1,2,27,28,26,3,30,29,4,5,6,7,31,32,33,38,34,35,36,39,37,40,41,44,43,42,45/E:(33,34)(37,38)(39,40)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s3;s5;s6;s8;s9s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;;;s7s26;s27s28;s29;d3;d4;d5;d6;d7;;s4;s7;;s5s27;s6s30;s26;s28;d37s40s43s44;s1;s2;s8;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;s31;s31;s31;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,-.768,0;-4.5,.866,0;-7,7.732,0;-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;-6,6.732,0;-6,.7321,0;-6,2.732,0;-6,7.732,0;-6,1.7321,0;-6,8.732,0;0,1.7321,0;1,-1.7321,0;-7.732,-.268,0;-5,0,0;-7.5,6.866,0;-5,4.7321,0;-.5,-2.5981,0;-7.5,8.5981,0;-7,4.732,0;-6,-.2679,0;-5,1.7321,0;-6,5.732,0;-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;-6.5,6.732,0;-5.5,6.732,0;-6.5,.732,0;-5.5,.7321,0;-5.5,2.7321,0;-6.5,2.732,0;-5.5,7.732,0;-6.5,1.732,0;-5.5,8.732,0;-6.5,8.732,0;-6,9.232,0;

Duplicates ChEBI184554_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184554_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184554_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184554_s0_p7.sdf

Formula	C₃₀H₅₀NO₁₃P
MW	663.7
InChIKey	YTQPDFIMQDVQDS-UZTBZQDRNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	98
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	35
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	14
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.58
logP	4.1316
PSA	237.48
MR	168.124
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-747.82597
PM7_Total_Energy_ev	-8568.76609
PM7_Electronic_Energy_ev	-91078.36416
PM7_Dipole_Debye	12.26463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.039
PM7_LUMO_Energy_ev	4.357
PM7_COSMO_Area_square_ang	629.62
PM7_COSMO_Volue_cubic_ang	834.71
PM7_Electron_Affinity_ev	-4.357
PM7_Ionization_Energy_ev	4.039
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	0.159
PM7_Electronigativity_ev	-0.159
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	0.003011076703191996
OPENEYE_Name	(~{E})-8-[(1~{R})-1-[[[(2~{S})-2-azaniumyl-2-carboxylato-ethoxy]-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(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C(=O)O)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C30H52NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(35)41-21-25(22-42-45(39,40)43-23-26(31)30(37)38)44-29(36)18-15-16-24(32)19-20-27(33)34/h19-20,25-26H,2-18,21-23,31H2,1H3,(H,33,34)(H,37,38)(H,39,40)/p-2/fC30H50NO13P/h31H/q-2
InChI_3D	1S/C30H52NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(35)41-21-25(22-42-45(39,40)43-23-26(31)30(37)38)44-29(36)18-15-16-24(32)19-20-27(33)34/h19-20,25-26H,2-18,21-23,31H2,1H3,(H,33,34)(H,37,38)(H,39,40)/p+1/b20-19+/t25-,26+/m1/s1
AuxInfo	1/1/N:8,12,15,17,19,21,23,25,24,22,20,18,16,14,13,9,10,11,1,2,27,28,26,3,30,29,4,5,6,7,31,32,33,38,34,35,36,39,37,40,41,44,43,42,45/E:(33,34)(37,38)(39,40)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s3;s5;s6;s8;s9s11;s10;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;;;;s7s26;s27s28;s29;d3;d4;d5;d6;d7;;s4;s7;;s5s27;s6s30;s26;s28;d37s40s43s44;s1;s2;s8;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;s31;s31;s31;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,-.768,0;-4.5,.866,0;-7,7.732,0;-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;-6,6.732,0;-6,.7321,0;-6,2.732,0;-6,7.732,0;-6,1.7321,0;-6,8.732,0;0,1.7321,0;1,-1.7321,0;-7.732,-.268,0;-5,0,0;-7.5,6.866,0;-5,4.7321,0;-.5,-2.5981,0;-7.5,8.5981,0;-7,4.732,0;-6,-.2679,0;-5,1.7321,0;-6,5.732,0;-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;-6.5,6.732,0;-5.5,6.732,0;-6.5,.732,0;-5.5,.7321,0;-5.5,2.7321,0;-6.5,2.732,0;-5.5,7.732,0;-6.5,1.732,0;-5.5,8.732,0;-6.5,8.732,0;-6,9.232,0;
Duplicates	ChEBI184554_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184554_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184554_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184554_s0_p7.sdf