CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184554_s0_p0 (99254)

Formula C₃₀H₅₂NO₁₃P

MW 665.71

InChIKey YTQPDFIMQDVQDS-NVXBNBTMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 35

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 14

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.82

logP 5.5487

PSA 235.86

MR 166.866

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -683.66032

PM7_Total_Energy_ev -8592.69513

PM7_Electronic_Energy_ev -93415.26402

PM7_Dipole_Debye 3.75264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.279

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 616

PM7_COSMO_Volue_cubic_ang 840.97

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 10.279

PM7_Energy_Gap_ev 9.188

PM7_Global_Hardness_ev 4.594

PM7_Global_Softness_ev 0.21767522855899

PM7_Chemical_Potential_ev -5.685

PM7_Electronigativity_ev 5.685

PM7_Back_Donation_Energy_ev -1.1485

PM7_Electrophilicity_ev 3.5175473443622116

OPENEYE_Name (~{E})-8-[(1~{R})-1-[[[(2~{S})-2-amino-2-carboxy-ethoxy]-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)OCC(C(=O)O)N

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)N)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)/f/h33,37,39H

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)/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:8,12,15,17,19,21,23,25,24,22,20,18,16,14,13,9,10,11,1,2,27,28,26,3,30,29,4,5,6,7,31,32,38,33,34,35,39,36,40,37,41,44,43,42,45/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;s40;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,-.768,0;-4.5,.866,0;-3,3.7321,0;-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;-4,4.7321,0;-6,.7321,0;-6,2.732,0;-3,4.7321,0;-6,1.7321,0;-2,4.7321,0;0,1.7321,0;1,-1.7321,0;-7.732,-.268,0;-5,0,0;-2.134,3.2321,0;-6,5.732,0;-.5,-2.5981,0;-3.866,3.2321,0;-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;-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;-3,5.2321,0;-6.5,1.732,0;-1.75,4.299,0;-1.75,5.1651,0;-.25,-3.0311,0;-3.866,2.7321,0;-7.25,5.1651,0;

Duplicates ChEBI184554_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184554_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184554_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184554_s0_p0.sdf

Formula	C₃₀H₅₂NO₁₃P
MW	665.71
InChIKey	YTQPDFIMQDVQDS-NVXBNBTMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	35
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	14
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.82
logP	5.5487
PSA	235.86
MR	166.866
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-683.66032
PM7_Total_Energy_ev	-8592.69513
PM7_Electronic_Energy_ev	-93415.26402
PM7_Dipole_Debye	3.75264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.279
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	616
PM7_COSMO_Volue_cubic_ang	840.97
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	10.279
PM7_Energy_Gap_ev	9.188
PM7_Global_Hardness_ev	4.594
PM7_Global_Softness_ev	0.21767522855899
PM7_Chemical_Potential_ev	-5.685
PM7_Electronigativity_ev	5.685
PM7_Back_Donation_Energy_ev	-1.1485
PM7_Electrophilicity_ev	3.5175473443622116
OPENEYE_Name	(~{E})-8-[(1~{R})-1-[[[(2~{S})-2-amino-2-carboxy-ethoxy]-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)OCC(C(=O)O)N
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)N)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)/f/h33,37,39H
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)/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:8,12,15,17,19,21,23,25,24,22,20,18,16,14,13,9,10,11,1,2,27,28,26,3,30,29,4,5,6,7,31,32,38,33,34,35,39,36,40,37,41,44,43,42,45/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s39;s40;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-6.866,-.768,0;-4.5,.866,0;-3,3.7321,0;-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;-4,4.7321,0;-6,.7321,0;-6,2.732,0;-3,4.7321,0;-6,1.7321,0;-2,4.7321,0;0,1.7321,0;1,-1.7321,0;-7.732,-.268,0;-5,0,0;-2.134,3.2321,0;-6,5.732,0;-.5,-2.5981,0;-3.866,3.2321,0;-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;-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;-3,5.2321,0;-6.5,1.732,0;-1.75,4.299,0;-1.75,5.1651,0;-.25,-3.0311,0;-3.866,2.7321,0;-7.25,5.1651,0;
Duplicates	ChEBI184554_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184554_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184554_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184554_s0_p0.sdf