CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184719_s0_t0 (99416)

Formula C₂₉H₅₁O₁₃P

MW 638.69

InChIKey HFRLZWODHFDKDW-GVNRTFHHNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.26

logP 4.3996

PSA 213

MR 159.904

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -683.0315

PM7_Total_Energy_ev -8269.47844

PM7_Electronic_Energy_ev -90814.09876

PM7_Dipole_Debye 11.69045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 568.31

PM7_COSMO_Volue_cubic_ang 803.95

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -5.5665

PM7_Electronigativity_ev 5.5665

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 3.546517368662012

OPENEYE_Name (~{E})-7-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,7-dioxo-hept-2-enoic acid

SMILES C(=CC(=O)O)C(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C(=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/h16,18,25-26,30,32H,2-15,17,19-23H2,1H3,(H,33,34)(H,37,38)/f/h33,37H

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/h16,18,25-26,30,32H,2-15,17,19-23H2,1H3,(H,33,34)(H,37,38)/b18-16+/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:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,26,25,27,3,28,29,4,5,6,36,30,37,35,31,32,33,38,34,39,41,42,40,43/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6s8;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;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;s35;s36;s37;s38;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-5.866,-.7679,0;-3.5,.866,0;-5.866,-15.768,0;-1.5,.866,0;-5.866,-1.7679,0;-2.5,.866,0;-5.866,-14.768,0;-5.866,-2.7679,0;-5.866,-13.768,0;-5.866,-3.7679,0;-5.866,-12.768,0;-5.866,-4.7679,0;-5.866,-11.768,0;-5.866,-5.7679,0;-5.866,-10.768,0;-5.866,-6.7679,0;-5.866,-9.768,0;-5.866,-7.7679,0;-5.866,-8.768,0;-1,4.7321,0;-5,.7321,0;-3,4.7321,0;-5,2.7321,0;-2,4.7321,0;-5,1.7321,0;0,1.7321,0;1,-1.7321,0;-6.7321,-.2679,0;-4,0,0;-5,5.7321,0;-.5,-2.5981,0;0,4.7321,0;-2,5.7321,0;-6,4.732,0;-5,-.2679,0;-4,1.7321,0;-4,4.7321,0;-5,3.7321,0;-5,4.7321,0;.5,0,0;-1,-.866,0;-6.366,-15.768,0;-5.366,-15.768,0;-5.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-6.366,-1.7679,0;-5.366,-1.7679,0;-2.5,.366,0;-2.5,1.366,0;-5.366,-14.768,0;-6.366,-14.768,0;-6.366,-2.7679,0;-5.366,-2.7679,0;-5.366,-13.768,0;-6.366,-13.768,0;-6.366,-3.7679,0;-5.366,-3.7679,0;-5.366,-12.768,0;-6.366,-12.768,0;-6.366,-4.7679,0;-5.366,-4.7679,0;-5.366,-11.768,0;-6.366,-11.768,0;-6.366,-5.7679,0;-5.366,-5.7679,0;-5.366,-10.768,0;-6.366,-10.768,0;-6.366,-6.768,0;-5.366,-6.7679,0;-5.366,-9.768,0;-6.366,-9.768,0;-6.366,-7.768,0;-5.366,-7.7679,0;-5.366,-8.768,0;-6.366,-8.768,0;-1,4.2321,0;-1,5.2321,0;-5.5,.7321,0;-4.5,.7321,0;-3,5.2321,0;-3,4.2321,0;-4.5,2.7321,0;-5.5,2.7321,0;-2,4.2321,0;-5.5,1.7321,0;-.25,-3.0311,0;.25,4.299,0;-1.567,5.9821,0;-6.25,5.1651,0;

Duplicates ChEBI184719_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184719_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184719_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184719_s0_t0.sdf

Formula	C₂₉H₅₁O₁₃P
MW	638.69
InChIKey	HFRLZWODHFDKDW-GVNRTFHHNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.26
logP	4.3996
PSA	213
MR	159.904
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-683.0315
PM7_Total_Energy_ev	-8269.47844
PM7_Electronic_Energy_ev	-90814.09876
PM7_Dipole_Debye	11.69045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	568.31
PM7_COSMO_Volue_cubic_ang	803.95
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-5.5665
PM7_Electronigativity_ev	5.5665
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	3.546517368662012
OPENEYE_Name	(~{E})-7-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4,7-dioxo-hept-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C(=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/h16,18,25-26,30,32H,2-15,17,19-23H2,1H3,(H,33,34)(H,37,38)/f/h33,37H
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/h16,18,25-26,30,32H,2-15,17,19-23H2,1H3,(H,33,34)(H,37,38)/b18-16+/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:7,11,13,15,17,19,21,23,22,20,18,16,14,12,9,1,8,2,10,24,26,25,27,3,28,29,4,5,6,36,30,37,35,31,32,33,38,34,39,41,42,40,43/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6s8;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;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;s35;s36;s37;s38;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-5.866,-.7679,0;-3.5,.866,0;-5.866,-15.768,0;-1.5,.866,0;-5.866,-1.7679,0;-2.5,.866,0;-5.866,-14.768,0;-5.866,-2.7679,0;-5.866,-13.768,0;-5.866,-3.7679,0;-5.866,-12.768,0;-5.866,-4.7679,0;-5.866,-11.768,0;-5.866,-5.7679,0;-5.866,-10.768,0;-5.866,-6.7679,0;-5.866,-9.768,0;-5.866,-7.7679,0;-5.866,-8.768,0;-1,4.7321,0;-5,.7321,0;-3,4.7321,0;-5,2.7321,0;-2,4.7321,0;-5,1.7321,0;0,1.7321,0;1,-1.7321,0;-6.7321,-.2679,0;-4,0,0;-5,5.7321,0;-.5,-2.5981,0;0,4.7321,0;-2,5.7321,0;-6,4.732,0;-5,-.2679,0;-4,1.7321,0;-4,4.7321,0;-5,3.7321,0;-5,4.7321,0;.5,0,0;-1,-.866,0;-6.366,-15.768,0;-5.366,-15.768,0;-5.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-6.366,-1.7679,0;-5.366,-1.7679,0;-2.5,.366,0;-2.5,1.366,0;-5.366,-14.768,0;-6.366,-14.768,0;-6.366,-2.7679,0;-5.366,-2.7679,0;-5.366,-13.768,0;-6.366,-13.768,0;-6.366,-3.7679,0;-5.366,-3.7679,0;-5.366,-12.768,0;-6.366,-12.768,0;-6.366,-4.7679,0;-5.366,-4.7679,0;-5.366,-11.768,0;-6.366,-11.768,0;-6.366,-5.7679,0;-5.366,-5.7679,0;-5.366,-10.768,0;-6.366,-10.768,0;-6.366,-6.768,0;-5.366,-6.7679,0;-5.366,-9.768,0;-6.366,-9.768,0;-6.366,-7.768,0;-5.366,-7.7679,0;-5.366,-8.768,0;-6.366,-8.768,0;-1,4.2321,0;-1,5.2321,0;-5.5,.7321,0;-4.5,.7321,0;-3,5.2321,0;-3,4.2321,0;-4.5,2.7321,0;-5.5,2.7321,0;-2,4.2321,0;-5.5,1.7321,0;-.25,-3.0311,0;.25,4.299,0;-1.567,5.9821,0;-6.25,5.1651,0;
Duplicates	ChEBI184719_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184719_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184719_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184719_s0_t0.sdf