CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178668_s0 (94780)

Formula C₄₀H₇₉O₁₀P

MW 751.03

InChIKey FFWBVTHGHZROME-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 45

Unbranched_Chain 20

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 12.84

logP 10.671

PSA 158.63

MR 211.283

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -662.6231

PM7_Total_Energy_ev -9114.96097

PM7_Electronic_Energy_ev -121763.49765

PM7_Dipole_Debye 7.95426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.866

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 706.56

PM7_COSMO_Volue_cubic_ang 1076.72

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 9.866

PM7_Energy_Gap_ev 9.618

PM7_Global_Hardness_ev 4.809

PM7_Global_Softness_ev 0.20794343938448742

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -1.20225

PM7_Electrophilicity_ev 2.6588946766479515

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] henicosanoate

SMILES C(=O)(CCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCCCCCCC

InChI 1/C40H79O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C40H79O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1

AuxInfo 1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,27,25,29,31,33,34,32,30,28,26,21,22,17,18,13,14,9,10,5,6,35,37,36,38,39,40,1,2,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:4,3,8,7,12,11,16,15,20,19,24,23,27,25,29,31,33,34,32,30,28,26,21,22,17,18,13,14,9,10,5,6,35,37,36,38,39,40,1,2,44,45,41,42,46,43,47,49,50,48,51/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32s33;;;;;s35s37;s36s38;d1;d2;;s35;s39;;s1s36;s2s40;s37;s38;d43s46s49s50;s3;s3;s3;s4;s4;s4;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;s40;s44;s45;s46;/rC:;-1.2321,2.5981,0;-6,-10.3923,0;-11.5981,-13.3564,0;-.5,-.866,0;-2.0981,3.0981,0;-5.5,-9.5263,0;-11.0981,-12.4904,0;-1,-1.7321,0;-2.5981,2.2321,0;-5,-8.6603,0;-10.5981,-11.6244,0;-1.5,-2.5981,0;-3.0981,1.366,0;-4.5,-7.7942,0;-10.0981,-10.7583,0;-2,-3.4641,0;-3.5981,.5,0;-4,-6.9282,0;-9.5981,-9.8923,0;-2.5,-4.3301,0;-4.0981,-.366,0;-3.5,-6.0622,0;-9.0981,-9.0263,0;-3,-5.1962,0;-4.5981,-1.2321,0;-8.5981,-8.1603,0;-5.0981,-2.0981,0;-8.0981,-7.2942,0;-5.5981,-2.9641,0;-7.5981,-6.4282,0;-6.0981,-3.8301,0;-7.0981,-5.5622,0;-6.5981,-4.6962,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;-2.3301,7.6962,0;-.0981,7.5622,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-11.1651,-13.6064,0;-12.0311,-13.1064,0;-11.8481,-13.7894,0;-.933,-.616,0;-.067,-1.116,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-11.5311,-12.2404,0;-10.6651,-12.7404,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.1651,1.9821,0;-3.0311,2.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.6651,1.116,0;-3.5311,1.616,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-10.5311,-10.5083,0;-9.6651,-11.0083,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.1651,.25,0;-4.0311,.75,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.6651,-.616,0;-4.5311,-.116,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-6.1651,-4.9462,0;-7.0311,-4.4461,0;-1.7141,6.7631,0;-1.2141,7.6292,0;.433,1.4821,0;-.433,1.9821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;

Duplicates ChEBI178668_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178668_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178668_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178668_s0.sdf

Formula	C₄₀H₇₉O₁₀P
MW	751.03
InChIKey	FFWBVTHGHZROME-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	45
Unbranched_Chain	20
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	12.84
logP	10.671
PSA	158.63
MR	211.283
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-662.6231
PM7_Total_Energy_ev	-9114.96097
PM7_Electronic_Energy_ev	-121763.49765
PM7_Dipole_Debye	7.95426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.866
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	706.56
PM7_COSMO_Volue_cubic_ang	1076.72
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	9.866
PM7_Energy_Gap_ev	9.618
PM7_Global_Hardness_ev	4.809
PM7_Global_Softness_ev	0.20794343938448742
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-1.20225
PM7_Electrophilicity_ev	2.6588946766479515
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] henicosanoate
SMILES	C(=O)(CCCCCCCCCCCC)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCCCCCCC
InChI	1/C40H79O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C40H79O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1
AuxInfo	1/1/N:4,3,8,7,12,11,16,15,20,19,24,23,27,25,29,31,33,34,32,30,28,26,21,22,17,18,13,14,9,10,5,6,35,37,36,38,39,40,1,2,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:4,3,8,7,12,11,16,15,20,19,24,23,27,25,29,31,33,34,32,30,28,26,21,22,17,18,13,14,9,10,5,6,35,37,36,38,39,40,1,2,44,45,41,42,46,43,47,49,50,48,51/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s26;s27;s28;s29;s30;s31;s32s33;;;;;s35s37;s36s38;d1;d2;;s35;s39;;s1s36;s2s40;s37;s38;d43s46s49s50;s3;s3;s3;s4;s4;s4;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;s40;s44;s45;s46;/rC:;-1.2321,2.5981,0;-6,-10.3923,0;-11.5981,-13.3564,0;-.5,-.866,0;-2.0981,3.0981,0;-5.5,-9.5263,0;-11.0981,-12.4904,0;-1,-1.7321,0;-2.5981,2.2321,0;-5,-8.6603,0;-10.5981,-11.6244,0;-1.5,-2.5981,0;-3.0981,1.366,0;-4.5,-7.7942,0;-10.0981,-10.7583,0;-2,-3.4641,0;-3.5981,.5,0;-4,-6.9282,0;-9.5981,-9.8923,0;-2.5,-4.3301,0;-4.0981,-.366,0;-3.5,-6.0622,0;-9.0981,-9.0263,0;-3,-5.1962,0;-4.5981,-1.2321,0;-8.5981,-8.1603,0;-5.0981,-2.0981,0;-8.0981,-7.2942,0;-5.5981,-2.9641,0;-7.5981,-6.4282,0;-6.0981,-3.8301,0;-7.0981,-5.5622,0;-6.5981,-4.6962,0;-1.4641,7.1962,0;0,1.7321,0;.268,6.1962,0;1,3.4641,0;-.5981,6.6962,0;.5,2.5981,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;-2.3301,7.6962,0;-.0981,7.5622,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;-11.1651,-13.6064,0;-12.0311,-13.1064,0;-11.8481,-13.7894,0;-.933,-.616,0;-.067,-1.116,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-11.5311,-12.2404,0;-10.6651,-12.7404,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.1651,1.9821,0;-3.0311,2.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.6651,1.116,0;-3.5311,1.616,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-10.5311,-10.5083,0;-9.6651,-11.0083,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.1651,.25,0;-4.0311,.75,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.6651,-.616,0;-4.5311,-.116,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-6.1651,-4.9462,0;-7.0311,-4.4461,0;-1.7141,6.7631,0;-1.2141,7.6292,0;.433,1.4821,0;-.433,1.9821,0;.518,6.6292,0;.018,5.7631,0;.567,3.7141,0;1.433,3.2141,0;-.8481,6.2631,0;.933,2.3481,0;-2.7631,7.4462,0;-.3481,7.9952,0;3.299,4.9462,0;
Duplicates	ChEBI178668_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178668_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178668_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178668_s0.sdf