CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44946_s0 (13462)

Formula C₄₀H₇₇O₁₀P

MW 749.02

InChIKey ADYWCMPUNIVOEA-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 44

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 11.78

logP 10.447

PSA 158.63

MR 210.809

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -643.00668

PM7_Total_Energy_ev -9087.52504

PM7_Electronic_Energy_ev -118403.05652

PM7_Dipole_Debye 4.63028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.711

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 682.91

PM7_COSMO_Volue_cubic_ang 1067.8

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.711

PM7_Energy_Gap_ev 9.293

PM7_Global_Hardness_ev 4.6465

PM7_Global_Softness_ev 0.21521575379317767

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -1.161625

PM7_Electrophilicity_ev 2.7600516786828795

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] (~{Z})-octadec-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CCCCCC

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

InChI 1/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/b15-13-/t37-,38+/m0/s1

AuxInfo 1/1/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,14,33,20,31,24,29,28,25,26,21,22,15,16,9,10,35,37,36,38,39,40,3,4,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,14,33,20,31,24,29,28,25,26,21,22,15,16,9,10,35,37,36,38,39,40,3,4,44,45,41,42,46,43,47,49,50,48,51/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32s33;;;;;s35s37;s36s38;d3;d4;;s35;s39;;s3s36;s4s40;s37;s38;d43s46s49s50;s1;s2;s5;s5;s5;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s44;s45;s46;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-3,5.1962,0;-12.866,-17.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-2.5,4.3301,0;-12.866,-16.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-2,3.4641,0;-12.866,-15.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-12.866,-14.5,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-13.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-12.5,0;-12.866,-8.5,0;-12.866,-11.5,0;-12.866,-9.5,0;-12.866,-10.5,0;-8,3,0;-12,-1,0;-10,3,0;-12,1,0;-9,3,0;-12,0,0;-13.732,-2,0;-11,-1.7321,0;-12,4,0;-7,3,0;-9,4,0;-13,3,0;-12,-2,0;-11,0,0;-11,3,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-13.366,-17.5,0;-12.366,-17.5,0;-12.866,-18,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.366,-16.5,0;-13.366,-16.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.366,-15.5,0;-13.366,-15.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-12.366,-14.5,0;-13.366,-14.5,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-13.5,0;-13.366,-13.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-12.5,0;-13.366,-12.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-8,2.5,0;-8,3.5,0;-12.5,-1,0;-11.5,-1,0;-10,3.5,0;-10,2.5,0;-11.5,1,0;-12.5,1,0;-9,2.5,0;-12.5,0,0;-6.75,2.567,0;-8.567,4.25,0;-13.25,3.433,0;

Duplicates ChEBI44946_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44946_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44946_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44946_s0.sdf

Formula	C₄₀H₇₇O₁₀P
MW	749.02
InChIKey	ADYWCMPUNIVOEA-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	44
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	11.78
logP	10.447
PSA	158.63
MR	210.809
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-643.00668
PM7_Total_Energy_ev	-9087.52504
PM7_Electronic_Energy_ev	-118403.05652
PM7_Dipole_Debye	4.63028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.711
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	682.91
PM7_COSMO_Volue_cubic_ang	1067.8
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.711
PM7_Energy_Gap_ev	9.293
PM7_Global_Hardness_ev	4.6465
PM7_Global_Softness_ev	0.21521575379317767
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-1.161625
PM7_Electrophilicity_ev	2.7600516786828795
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] (~{Z})-octadec-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCC)CO[P@@](=O)(OC[C@H](CO)O)O
InChI	1/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/b15-13-/t37-,38+/m0/s1
AuxInfo	1/1/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,14,33,20,31,24,29,28,25,26,21,22,15,16,9,10,35,37,36,38,39,40,3,4,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,34,8,14,33,20,31,24,29,28,25,26,21,22,15,16,9,10,35,37,36,38,39,40,3,4,44,45,41,42,46,43,47,49,50,48,51/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32s33;;;;;s35s37;s36s38;d3;d4;;s35;s39;;s3s36;s4s40;s37;s38;d43s46s49s50;s1;s2;s5;s5;s5;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;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s44;s45;s46;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-3,5.1962,0;-12.866,-17.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-2.5,4.3301,0;-12.866,-16.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-2,3.4641,0;-12.866,-15.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-12.866,-14.5,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-13.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-12.5,0;-12.866,-8.5,0;-12.866,-11.5,0;-12.866,-9.5,0;-12.866,-10.5,0;-8,3,0;-12,-1,0;-10,3,0;-12,1,0;-9,3,0;-12,0,0;-13.732,-2,0;-11,-1.7321,0;-12,4,0;-7,3,0;-9,4,0;-13,3,0;-12,-2,0;-11,0,0;-11,3,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-13.366,-17.5,0;-12.366,-17.5,0;-12.866,-18,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.366,-16.5,0;-13.366,-16.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.366,-15.5,0;-13.366,-15.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-12.366,-14.5,0;-13.366,-14.5,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-13.5,0;-13.366,-13.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-12.5,0;-13.366,-12.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-8,2.5,0;-8,3.5,0;-12.5,-1,0;-11.5,-1,0;-10,3.5,0;-10,2.5,0;-11.5,1,0;-12.5,1,0;-9,2.5,0;-12.5,0,0;-6.75,2.567,0;-8.567,4.25,0;-13.25,3.433,0;
Duplicates	ChEBI44946_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44946_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44946_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44946_s0.sdf