CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183190 (98048)

Formula C₃₉H₇₇O₇P

MW 689.01

InChIKey NYRJVTSYSYBQAL-HCXDKFGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 41

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 14.14

logP 12.3231

PSA 112.1

MR 203.555

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -523.43431

PM7_Total_Energy_ev -8079.18586

PM7_Electronic_Energy_ev -92401.64255

PM7_Dipole_Debye 3.72159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 768.12

PM7_COSMO_Volue_cubic_ang 994.91

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 9.428

PM7_Global_Hardness_ev 4.714

PM7_Global_Softness_ev 0.21213406873143828

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -1.1785

PM7_Electrophilicity_ev 2.5926109461179467

OPENEYE_Name [(1~{R})-1-(hexadecoxymethyl)-2-phosphonooxy-ethyl] (~{Z})-icos-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)O)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COP(=O)(O)O

InChI 1/C39H77O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,38H,3-16,18,20-37H2,1-2H3,(H2,41,42,43)/f/h41-42H

InChI_3D 1S/C39H77O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,38H,3-16,18,20-37H2,1-2H3,(H2,41,42,43)/b19-17-/t38-/m1/s1

AuxInfo 1/1/N:4,5,9,10,14,15,19,20,21,24,16,26,11,27,6,28,1,29,2,7,12,17,30,22,31,25,32,23,33,18,34,13,35,8,36,37,38,39,3,40,41,42,43,45,46,44,47/E:(41,42,43)/F:4,5,9,10,14,15,19,20,21,24,16,26,11,27,6,28,1,29,2,7,12,17,30,22,31,25,32,23,33,18,34,13,35,8,36,37,38,39,3,40,42,43,41,45,46,44,47/E:(41,42)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s19;s17;s18;s20;s22s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;;s37s38;d3;;;;s3s39;s36s37;s38;d41s42s43s46;s1;s2;s4;s4;s4;s5;s5;s5;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s42;s43;/rC:;-.5,-.866,0;-10.5,-.866,0;-4,6.9282,0;-12,-18,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-3.5,6.0622,0;-12,-17,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-3,5.1962,0;-12,-16,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-2.5,4.3301,0;-12,-15,0;-2,3.4641,0;-4.5,-.866,0;-6.5,-.866,0;-12,-14,0;-5.5,-.866,0;-12,-13,0;-12,-12,0;-12,-11,0;-12,-10,0;-12,-9,0;-12,-8,0;-12,-7,0;-12,-6,0;-12,-5,0;-12,-4,0;-12,-3,0;-12,-1,0;-12,1,0;-12,0,0;-11,-1.7321,0;-12,4,0;-13,3,0;-11,3,0;-11,0,0;-12,-2,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-11.5,-18,0;-12.5,-18,0;-12,-18.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.5,-17,0;-11.5,-17,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.5,-16,0;-11.5,-16,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-11.5,-15,0;-12.5,-15,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-11.5,-14,0;-12.5,-14,0;-5.5,-.366,0;-5.5,-1.366,0;-11.5,-13,0;-12.5,-13,0;-11.5,-12,0;-12.5,-12,0;-11.5,-11,0;-12.5,-11,0;-11.5,-10,0;-12.5,-10,0;-11.5,-9,0;-12.5,-9,0;-11.5,-8,0;-12.5,-8,0;-11.5,-7,0;-12.5,-7,0;-11.5,-6,0;-12.5,-6,0;-11.5,-5,0;-12.5,-5,0;-11.5,-4,0;-12.5,-4,0;-11.5,-3,0;-12.5,-3,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-13.25,3.433,0;-10.75,2.567,0;

Duplicates ChEBI183190

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183190.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183190.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183190.sdf

Formula	C₃₉H₇₇O₇P
MW	689.01
InChIKey	NYRJVTSYSYBQAL-HCXDKFGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	41
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	14.14
logP	12.3231
PSA	112.1
MR	203.555
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-523.43431
PM7_Total_Energy_ev	-8079.18586
PM7_Electronic_Energy_ev	-92401.64255
PM7_Dipole_Debye	3.72159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	768.12
PM7_COSMO_Volue_cubic_ang	994.91
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	9.428
PM7_Global_Hardness_ev	4.714
PM7_Global_Softness_ev	0.21213406873143828
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-1.1785
PM7_Electrophilicity_ev	2.5926109461179467
OPENEYE_Name	[(1~{R})-1-(hexadecoxymethyl)-2-phosphonooxy-ethyl] (~{Z})-icos-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COP(=O)(O)O
InChI	1/C39H77O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,38H,3-16,18,20-37H2,1-2H3,(H2,41,42,43)/f/h41-42H
InChI_3D	1S/C39H77O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,38H,3-16,18,20-37H2,1-2H3,(H2,41,42,43)/b19-17-/t38-/m1/s1
AuxInfo	1/1/N:4,5,9,10,14,15,19,20,21,24,16,26,11,27,6,28,1,29,2,7,12,17,30,22,31,25,32,23,33,18,34,13,35,8,36,37,38,39,3,40,41,42,43,45,46,44,47/E:(41,42,43)/F:4,5,9,10,14,15,19,20,21,24,16,26,11,27,6,28,1,29,2,7,12,17,30,22,31,25,32,23,33,18,34,13,35,8,36,37,38,39,3,40,42,43,41,45,46,44,47/E:(41,42)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s19;s17;s18;s20;s22s23;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;;s37s38;d3;;;;s3s39;s36s37;s38;d41s42s43s46;s1;s2;s4;s4;s4;s5;s5;s5;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s42;s43;/rC:;-.5,-.866,0;-10.5,-.866,0;-4,6.9282,0;-12,-18,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-3.5,6.0622,0;-12,-17,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-3,5.1962,0;-12,-16,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-2.5,4.3301,0;-12,-15,0;-2,3.4641,0;-4.5,-.866,0;-6.5,-.866,0;-12,-14,0;-5.5,-.866,0;-12,-13,0;-12,-12,0;-12,-11,0;-12,-10,0;-12,-9,0;-12,-8,0;-12,-7,0;-12,-6,0;-12,-5,0;-12,-4,0;-12,-3,0;-12,-1,0;-12,1,0;-12,0,0;-11,-1.7321,0;-12,4,0;-13,3,0;-11,3,0;-11,0,0;-12,-2,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-11.5,-18,0;-12.5,-18,0;-12,-18.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.5,-17,0;-11.5,-17,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.5,-16,0;-11.5,-16,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-11.5,-15,0;-12.5,-15,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-11.5,-14,0;-12.5,-14,0;-5.5,-.366,0;-5.5,-1.366,0;-11.5,-13,0;-12.5,-13,0;-11.5,-12,0;-12.5,-12,0;-11.5,-11,0;-12.5,-11,0;-11.5,-10,0;-12.5,-10,0;-11.5,-9,0;-12.5,-9,0;-11.5,-8,0;-12.5,-8,0;-11.5,-7,0;-12.5,-7,0;-11.5,-6,0;-12.5,-6,0;-11.5,-5,0;-12.5,-5,0;-11.5,-4,0;-12.5,-4,0;-11.5,-3,0;-12.5,-3,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-13.25,3.433,0;-10.75,2.567,0;
Duplicates	ChEBI183190
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183190.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183190.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183190.sdf