CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187251_s0_p0 (101689)

Formula C₃₆H₆₃O₁₀P

MW 686.86

InChIKey WKNBDLLOCPAUPD-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 37

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.84

logP 8.2146

PSA 158.63

MR 190.159

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -547.20402

PM7_Total_Energy_ev -8404.35892

PM7_Electronic_Energy_ev -102110.70611

PM7_Dipole_Debye 5.692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 629.37

PM7_COSMO_Volue_cubic_ang 936.18

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 8.944

PM7_Global_Hardness_ev 4.472

PM7_Global_Softness_ev 0.22361359570661896

PM7_Chemical_Potential_ev -5.107

PM7_Electronigativity_ev 5.107

PM7_Back_Donation_Energy_ev -1.118

PM7_Electrophilicity_ev 2.9160832960644005

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-dodecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-,20-18-/t33-,34+/m0/s1

AuxInfo 1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,13,2,4,15,6,29,8,17,27,21,25,22,23,18,19,31,33,32,34,35,36,9,10,40,41,37,38,39,42,43,45,46,44,47/E:(41,42)/F:11,12,16,20,7,24,5,26,14,28,3,30,1,13,2,4,15,6,29,8,17,27,21,25,22,23,18,19,31,33,32,34,35,36,9,10,40,41,37,38,42,39,43,45,46,44,47/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18s21;s19;s20;s23;s24;s25;s26;s27;s28s29;;;;;s31s33;s32s34;d9;d10;;s31;s35;;s9s32;s10s36;s33;s34;d39s42s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s40;s41;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.5,9.5263,0;-6.366,9.7583,0;-2,-3.4641,0;-15.8923,4.2583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-7.232,9.2583,0;-15.0263,4.7583,0;-2,6.9282,0;-2.5,7.7942,0;-8.0981,8.7583,0;-14.1603,5.2583,0;-8.9641,8.2583,0;-13.2942,5.7583,0;-9.8301,7.7583,0;-12.4282,6.2583,0;-10.6962,7.2583,0;-11.5622,6.7583,0;-10.4641,11.8564,0;-5,10.3923,0;-8.732,12.8564,0;-6,12.1244,0;-9.5981,12.3564,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,9.2583,0;-7.5,14.7224,0;-11.3301,11.3564,0;-10.0981,13.2224,0;-6.134,14.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-7.866,13.3564,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-15.6423,3.8253,0;-16.1423,4.6914,0;-16.3253,4.0083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-15.2763,5.1913,0;-14.7763,4.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-14.4103,5.6913,0;-13.9103,4.8253,0;-8.7141,7.8253,0;-9.2141,8.6913,0;-13.5442,6.1913,0;-13.0442,5.3253,0;-9.5801,7.3253,0;-10.0801,8.1913,0;-12.6782,6.6913,0;-12.1782,5.8253,0;-10.4462,6.8253,0;-10.9462,7.6913,0;-11.8122,7.1913,0;-11.3122,6.3253,0;-10.2141,11.4234,0;-10.7141,12.2894,0;-4.567,10.6423,0;-5.433,10.1423,0;-8.982,13.2894,0;-8.482,12.4234,0;-6.433,11.8744,0;-5.567,12.3744,0;-9.3481,11.9234,0;-5.067,11.5083,0;-11.3301,10.8564,0;-10.5981,13.2224,0;-6.134,14.8564,0;

Duplicates ChEBI187251_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187251_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187251_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187251_s0_p0.sdf

Formula	C₃₆H₆₃O₁₀P
MW	686.86
InChIKey	WKNBDLLOCPAUPD-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	37
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.84
logP	8.2146
PSA	158.63
MR	190.159
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-547.20402
PM7_Total_Energy_ev	-8404.35892
PM7_Electronic_Energy_ev	-102110.70611
PM7_Dipole_Debye	5.692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	629.37
PM7_COSMO_Volue_cubic_ang	936.18
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	8.944
PM7_Global_Hardness_ev	4.472
PM7_Global_Softness_ev	0.22361359570661896
PM7_Chemical_Potential_ev	-5.107
PM7_Electronigativity_ev	5.107
PM7_Back_Donation_Energy_ev	-1.118
PM7_Electrophilicity_ev	2.9160832960644005
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-dodecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-,20-18-/t33-,34+/m0/s1
AuxInfo	1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,13,2,4,15,6,29,8,17,27,21,25,22,23,18,19,31,33,32,34,35,36,9,10,40,41,37,38,39,42,43,45,46,44,47/E:(41,42)/F:11,12,16,20,7,24,5,26,14,28,3,30,1,13,2,4,15,6,29,8,17,27,21,25,22,23,18,19,31,33,32,34,35,36,9,10,40,41,37,38,42,39,43,45,46,44,47/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18s21;s19;s20;s23;s24;s25;s26;s27;s28s29;;;;;s31s33;s32s34;d9;d10;;s31;s35;;s9s32;s10s36;s33;s34;d39s42s45s46;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s40;s41;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.5,9.5263,0;-6.366,9.7583,0;-2,-3.4641,0;-15.8923,4.2583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-7.232,9.2583,0;-15.0263,4.7583,0;-2,6.9282,0;-2.5,7.7942,0;-8.0981,8.7583,0;-14.1603,5.2583,0;-8.9641,8.2583,0;-13.2942,5.7583,0;-9.8301,7.7583,0;-12.4282,6.2583,0;-10.6962,7.2583,0;-11.5622,6.7583,0;-10.4641,11.8564,0;-5,10.3923,0;-8.732,12.8564,0;-6,12.1244,0;-9.5981,12.3564,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,9.2583,0;-7.5,14.7224,0;-11.3301,11.3564,0;-10.0981,13.2224,0;-6.134,14.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-7.866,13.3564,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-15.6423,3.8253,0;-16.1423,4.6914,0;-16.3253,4.0083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-15.2763,5.1913,0;-14.7763,4.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-14.4103,5.6913,0;-13.9103,4.8253,0;-8.7141,7.8253,0;-9.2141,8.6913,0;-13.5442,6.1913,0;-13.0442,5.3253,0;-9.5801,7.3253,0;-10.0801,8.1913,0;-12.6782,6.6913,0;-12.1782,5.8253,0;-10.4462,6.8253,0;-10.9462,7.6913,0;-11.8122,7.1913,0;-11.3122,6.3253,0;-10.2141,11.4234,0;-10.7141,12.2894,0;-4.567,10.6423,0;-5.433,10.1423,0;-8.982,13.2894,0;-8.482,12.4234,0;-6.433,11.8744,0;-5.567,12.3744,0;-9.3481,11.9234,0;-5.067,11.5083,0;-11.3301,10.8564,0;-10.5981,13.2224,0;-6.134,14.8564,0;
Duplicates	ChEBI187251_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187251_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187251_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187251_s0_p0.sdf