CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187319_s0 (101751)

Formula C₂₉H₅₃O₁₃P

MW 640.7

InChIKey JLAFXXUEEICKMN-GVNRTFHHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 36

Unbranched_Chain 15

Chiral_Centers 3

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.24

logP 4.1914

PSA 216.16

MR 160.866

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -698.33392

PM7_Total_Energy_ev -8296.85782

PM7_Electronic_Energy_ev -90061.89059

PM7_Dipole_Debye 1.85013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.914

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 604.36

PM7_COSMO_Volue_cubic_ang 817.21

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 9.914

PM7_Energy_Gap_ev 9.157

PM7_Global_Hardness_ev 4.5785

PM7_Global_Softness_ev 0.21841214371519058

PM7_Chemical_Potential_ev -5.3355

PM7_Electronigativity_ev 5.3355

PM7_Back_Donation_Energy_ev -1.144625

PM7_Electrophilicity_ev 3.108830430271923

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

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

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

InChI 1/C29H53O13P/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/h16,18,24-26,30-32H,2-15,17,19-23H2,1H3,(H,33,34)(H,37,38)/f/h33,37H

InChI_3D 1S/C29H53O13P/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/h16,18,24-26,30-32H,2-15,17,19-23H2,1H3,(H,33,34)(H,37,38)/b18-16+/t24-,25-,26+/m0/s1

AuxInfo 1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,7,2,11,1,8,23,25,24,26,27,28,29,3,4,5,35,36,37,30,34,31,32,33,38,39,41,42,40,43/E:(33,34)(37,38)/F:6,9,12,14,16,18,20,22,21,19,17,15,13,10,7,2,11,1,8,23,25,24,26,27,28,29,3,4,5,35,36,37,34,30,31,32,38,33,39,41,42,40,43/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;;;s2s11;s23s25;s24s26;d3;d4;d5;;s3;s23;s27;s28;;s4s24;s5s29;s25;s26;d33s38s41s42;s1;s2;s6;s6;s6;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;s28;s29;s34;s35;s36;s37;s38;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1962,0;3.5981,-.2321,0;2.134,-5.6962,0;4.5981,-1.9641,0;3.866,-4.6962,0;0,-1.7321,0;4.0981,-1.0981,0;3,-5.1962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.4641,-3.1962,0;0,1.7321,0;3.0981,.634,0;-.866,-2.2321,0;4.9641,-.5981,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;5.0981,-2.8301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1554,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;3.1651,-.4821,0;4.0311,.0179,0;2.384,-6.1292,0;1.884,-5.2631,0;5.0311,-1.7141,0;4.1651,-2.2141,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.6651,-1.3481,0;3.25,-5.6292,0;-.25,2.1651,0;2.5981,.634,0;-1.299,-1.9821,0;4.9641,-.0981,0;6.5981,-4.5622,0;

Duplicates ChEBI187319_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187319_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187319_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187319_s0.sdf

Formula	C₂₉H₅₃O₁₃P
MW	640.7
InChIKey	JLAFXXUEEICKMN-GVNRTFHHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	36
Unbranched_Chain	15
Chiral_Centers	3
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.24
logP	4.1914
PSA	216.16
MR	160.866
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-698.33392
PM7_Total_Energy_ev	-8296.85782
PM7_Electronic_Energy_ev	-90061.89059
PM7_Dipole_Debye	1.85013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.914
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	604.36
PM7_COSMO_Volue_cubic_ang	817.21
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	9.914
PM7_Energy_Gap_ev	9.157
PM7_Global_Hardness_ev	4.5785
PM7_Global_Softness_ev	0.21841214371519058
PM7_Chemical_Potential_ev	-5.3355
PM7_Electronigativity_ev	5.3355
PM7_Back_Donation_Energy_ev	-1.144625
PM7_Electrophilicity_ev	3.108830430271923
OPENEYE_Name	(~{E},4~{R})-7-[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-hydroxy-7-oxo-hept-2-enoic acid
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)O)C(=O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C29H53O13P/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/h16,18,24-26,30-32H,2-15,17,19-23H2,1H3,(H,33,34)(H,37,38)/f/h33,37H
InChI_3D	1S/C29H53O13P/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/h16,18,24-26,30-32H,2-15,17,19-23H2,1H3,(H,33,34)(H,37,38)/b18-16+/t24-,25-,26+/m0/s1
AuxInfo	1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,7,2,11,1,8,23,25,24,26,27,28,29,3,4,5,35,36,37,30,34,31,32,33,38,39,41,42,40,43/E:(33,34)(37,38)/F:6,9,12,14,16,18,20,22,21,19,17,15,13,10,7,2,11,1,8,23,25,24,26,27,28,29,3,4,5,35,36,37,34,30,31,32,38,33,39,41,42,40,43/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;;;s2s11;s23s25;s24s26;d3;d4;d5;;s3;s23;s27;s28;;s4s24;s5s29;s25;s26;d33s38s41s42;s1;s2;s6;s6;s6;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;s28;s29;s34;s35;s36;s37;s38;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1962,0;3.5981,-.2321,0;2.134,-5.6962,0;4.5981,-1.9641,0;3.866,-4.6962,0;0,-1.7321,0;4.0981,-1.0981,0;3,-5.1962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.4641,-3.1962,0;0,1.7321,0;3.0981,.634,0;-.866,-2.2321,0;4.9641,-.5981,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;5.0981,-2.8301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1554,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;3.1651,-.4821,0;4.0311,.0179,0;2.384,-6.1292,0;1.884,-5.2631,0;5.0311,-1.7141,0;4.1651,-2.2141,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.6651,-1.3481,0;3.25,-5.6292,0;-.25,2.1651,0;2.5981,.634,0;-1.299,-1.9821,0;4.9641,-.0981,0;6.5981,-4.5622,0;
Duplicates	ChEBI187319_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187319_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187319_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187319_s0.sdf