CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187187_s0 (101629)

Formula C₃₁H₅₇O₁₁P

MW 636.76

InChIKey PJPSNMGIUHJDAO-AFHDQWIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 36

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.51

logP 6.7644

PSA 186.7

MR 168.233

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -645.31111

PM7_Total_Energy_ev -8007.32516

PM7_Electronic_Energy_ev -82912.2427

PM7_Dipole_Debye 5.06494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.304

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 656.16

PM7_COSMO_Volue_cubic_ang 854.68

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 10.304

PM7_Energy_Gap_ev 9.647

PM7_Global_Hardness_ev 4.8235

PM7_Global_Softness_ev 0.2073183373069348

PM7_Chemical_Potential_ev -5.4805

PM7_Electronigativity_ev 5.4805

PM7_Back_Donation_Energy_ev -1.205875

PM7_Electrophilicity_ev 3.1134943764901006

OPENEYE_Name (~{E},4~{R})-12-[(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonooxy-ethoxy]-4-hydroxy-12-oxo-dodec-2-enoic acid

SMILES C(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O)O)C(=O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C(=O)O)O)COP(=O)(O)O

InChI 1/C31H57O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)40-25-28(26-41-43(37,38)39)42-31(36)22-19-16-13-14-17-20-27(32)23-24-29(33)34/h23-24,27-28,32H,2-22,25-26H2,1H3,(H,33,34)(H2,37,38,39)/f/h33,37-38H

InChI_3D 1S/C31H57O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)40-25-28(26-41-43(37,38)39)42-31(36)22-19-16-13-14-17-20-27(32)23-24-29(33)34/h23-24,27-28,32H,2-22,25-26H2,1H3,(H,33,34)(H2,37,38,39)/b24-23+/t27-,28-/m1/s1

AuxInfo 1/1/N:6,9,12,15,18,20,22,24,23,21,19,16,17,25,13,14,26,10,11,27,7,8,2,1,28,29,30,31,3,4,5,37,32,36,33,34,35,38,39,40,42,41,43/E:(33,34)(37,38,39)/F:6,9,12,15,18,20,22,24,23,21,19,16,17,25,13,14,26,10,11,27,7,8,2,1,28,29,30,31,3,4,5,37,36,32,33,34,38,39,35,40,42,41,43/E:(37,38)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22s23;s17;s25;s26;;;s2s27;s28s29;d3;d4;d5;;s3;s30;;;s4s28;s5s31;s29;d35s38s39s42;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;s27;s28;s28;s29;s29;s30;s31;s36;s37;s38;s39;/rC:;-.5,-.866,0;-.5,.866,0;3.768,-11.5263,0;4,-8.6603,0;-9.2224,-19.0263,0;2.9019,-12.0263,0;3.5,-7.7942,0;-8.3564,-18.5263,0;2.0359,-12.5263,0;3,-6.9282,0;-7.4904,-18.0263,0;1.1699,-13.0263,0;2.5,-6.0622,0;-6.6244,-17.5263,0;.3038,-13.5263,0;2,-5.1962,0;-5.7583,-17.0263,0;-.5622,-14.0263,0;-4.8923,-16.5263,0;-1.4282,-14.5263,0;-4.0263,-16.0263,0;-2.2942,-15.0263,0;-3.1603,-15.5263,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;4.634,-10.0263,0;6.366,-9.0263,0;0,-1.7321,0;5.5,-9.5263,0;-1.5,.866,0;4.634,-12.0263,0;3.5,-9.5263,0;8.9641,-7.5263,0;0,1.7321,0;.866,-1.2321,0;8.5981,-8.8923,0;7.5981,-7.1603,0;3.7679,-10.5263,0;5,-8.6603,0;7.2321,-8.5263,0;8.0981,-8.0263,0;.5,0,0;-1,-.866,0;-9.4724,-18.5933,0;-8.9724,-19.4593,0;-9.6554,-19.2763,0;3.1519,-12.4593,0;2.6519,-11.5933,0;3.067,-8.0442,0;3.933,-7.5442,0;-8.1064,-18.9593,0;-8.6064,-18.0933,0;2.2859,-12.9593,0;1.7859,-12.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;-7.2404,-18.4593,0;-7.7404,-17.5933,0;1.4199,-13.4593,0;.9199,-12.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-6.3744,-17.9593,0;-6.8744,-17.0933,0;.5538,-13.9593,0;.0538,-13.0933,0;1.567,-5.4462,0;2.433,-4.9462,0;-5.5083,-17.4593,0;-6.0083,-16.5933,0;-.3122,-14.4593,0;-.8122,-13.5933,0;-4.6423,-16.9593,0;-5.1423,-16.0933,0;-1.1782,-14.9593,0;-1.6782,-14.0933,0;-3.7763,-16.4593,0;-4.2763,-15.5933,0;-2.0442,-15.4593,0;-2.5442,-14.5933,0;-2.9103,-15.9593,0;-3.4103,-15.0933,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;4.884,-10.4593,0;4.384,-9.5933,0;6.116,-8.5933,0;6.616,-9.4593,0;-.433,-1.9821,0;5.75,-9.9593,0;-.25,2.1651,0;1.299,-1.4821,0;9.0981,-8.8923,0;7.0981,-7.1603,0;

Duplicates ChEBI187187_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187187_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187187_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187187_s0.sdf

Formula	C₃₁H₅₇O₁₁P
MW	636.76
InChIKey	PJPSNMGIUHJDAO-AFHDQWIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	36
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.51
logP	6.7644
PSA	186.7
MR	168.233
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-645.31111
PM7_Total_Energy_ev	-8007.32516
PM7_Electronic_Energy_ev	-82912.2427
PM7_Dipole_Debye	5.06494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.304
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	656.16
PM7_COSMO_Volue_cubic_ang	854.68
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	10.304
PM7_Energy_Gap_ev	9.647
PM7_Global_Hardness_ev	4.8235
PM7_Global_Softness_ev	0.2073183373069348
PM7_Chemical_Potential_ev	-5.4805
PM7_Electronigativity_ev	5.4805
PM7_Back_Donation_Energy_ev	-1.205875
PM7_Electrophilicity_ev	3.1134943764901006
OPENEYE_Name	(~{E},4~{R})-12-[(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonooxy-ethoxy]-4-hydroxy-12-oxo-dodec-2-enoic acid
SMILES	C(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O)O)C(=O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C(=O)O)O)COP(=O)(O)O
InChI	1/C31H57O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)40-25-28(26-41-43(37,38)39)42-31(36)22-19-16-13-14-17-20-27(32)23-24-29(33)34/h23-24,27-28,32H,2-22,25-26H2,1H3,(H,33,34)(H2,37,38,39)/f/h33,37-38H
InChI_3D	1S/C31H57O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)40-25-28(26-41-43(37,38)39)42-31(36)22-19-16-13-14-17-20-27(32)23-24-29(33)34/h23-24,27-28,32H,2-22,25-26H2,1H3,(H,33,34)(H2,37,38,39)/b24-23+/t27-,28-/m1/s1
AuxInfo	1/1/N:6,9,12,15,18,20,22,24,23,21,19,16,17,25,13,14,26,10,11,27,7,8,2,1,28,29,30,31,3,4,5,37,32,36,33,34,35,38,39,40,42,41,43/E:(33,34)(37,38,39)/F:6,9,12,15,18,20,22,24,23,21,19,16,17,25,13,14,26,10,11,27,7,8,2,1,28,29,30,31,3,4,5,37,36,32,33,34,38,39,35,40,42,41,43/E:(37,38)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22s23;s17;s25;s26;;;s2s27;s28s29;d3;d4;d5;;s3;s30;;;s4s28;s5s31;s29;d35s38s39s42;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;s27;s28;s28;s29;s29;s30;s31;s36;s37;s38;s39;/rC:;-.5,-.866,0;-.5,.866,0;3.768,-11.5263,0;4,-8.6603,0;-9.2224,-19.0263,0;2.9019,-12.0263,0;3.5,-7.7942,0;-8.3564,-18.5263,0;2.0359,-12.5263,0;3,-6.9282,0;-7.4904,-18.0263,0;1.1699,-13.0263,0;2.5,-6.0622,0;-6.6244,-17.5263,0;.3038,-13.5263,0;2,-5.1962,0;-5.7583,-17.0263,0;-.5622,-14.0263,0;-4.8923,-16.5263,0;-1.4282,-14.5263,0;-4.0263,-16.0263,0;-2.2942,-15.0263,0;-3.1603,-15.5263,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;4.634,-10.0263,0;6.366,-9.0263,0;0,-1.7321,0;5.5,-9.5263,0;-1.5,.866,0;4.634,-12.0263,0;3.5,-9.5263,0;8.9641,-7.5263,0;0,1.7321,0;.866,-1.2321,0;8.5981,-8.8923,0;7.5981,-7.1603,0;3.7679,-10.5263,0;5,-8.6603,0;7.2321,-8.5263,0;8.0981,-8.0263,0;.5,0,0;-1,-.866,0;-9.4724,-18.5933,0;-8.9724,-19.4593,0;-9.6554,-19.2763,0;3.1519,-12.4593,0;2.6519,-11.5933,0;3.067,-8.0442,0;3.933,-7.5442,0;-8.1064,-18.9593,0;-8.6064,-18.0933,0;2.2859,-12.9593,0;1.7859,-12.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;-7.2404,-18.4593,0;-7.7404,-17.5933,0;1.4199,-13.4593,0;.9199,-12.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-6.3744,-17.9593,0;-6.8744,-17.0933,0;.5538,-13.9593,0;.0538,-13.0933,0;1.567,-5.4462,0;2.433,-4.9462,0;-5.5083,-17.4593,0;-6.0083,-16.5933,0;-.3122,-14.4593,0;-.8122,-13.5933,0;-4.6423,-16.9593,0;-5.1423,-16.0933,0;-1.1782,-14.9593,0;-1.6782,-14.0933,0;-3.7763,-16.4593,0;-4.2763,-15.5933,0;-2.0442,-15.4593,0;-2.5442,-14.5933,0;-2.9103,-15.9593,0;-3.4103,-15.0933,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;4.884,-10.4593,0;4.384,-9.5933,0;6.116,-8.5933,0;6.616,-9.4593,0;-.433,-1.9821,0;5.75,-9.9593,0;-.25,2.1651,0;1.299,-1.4821,0;9.0981,-8.8923,0;7.0981,-7.1603,0;
Duplicates	ChEBI187187_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187187_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187187_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187187_s0.sdf