CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178761_s0 (94855)

Formula C₄₁H₇₈NO₈P

MW 744.04

InChIKey GYFILLBYNRTMGU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 40

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.53

logP 11.1859

PSA 118.17

MR 215.193

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -486.8365

PM7_Total_Energy_ev -8817.06196

PM7_Electronic_Energy_ev -106859.71045

PM7_Dipole_Debye 16.18748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.175

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 779.2

PM7_COSMO_Volue_cubic_ang 1077.25

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.175

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 2.635248059941129

OPENEYE_Name [(2~{R})-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-2-tridecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC

InChI 1/C41H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-25-17-15-13-11-9-7-2/h14,16,19-20,39H,6-13,15,17-18,21-38H2,1-5H3

InChI_3D 1S/C41H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-25-17-15-13-11-9-7-2/h14,16,19-20,39H,6-13,15,17-18,21-38H2,1-5H3/p+1/b16-14-,20-19-/t39-/m1/s1

AuxInfo 1/0/N:7,8,9,10,11,17,18,23,24,19,28,13,32,3,35,1,36,12,2,4,14,20,25,29,34,33,30,31,26,27,21,22,15,16,37,38,39,40,41,5,6,42,44,45,43,46,47,49,50,48,51/E:(3,4,5)(45,46)/CRV:42+1,45-1/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25;s26;s27;s28;s29s30;s31;s32;s34s35;;s37;;;s39s40;s9s10s11s37;;d5;d6;;s5s39;s6s41;s38;s40;s43d46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s39;s40;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,2.5981,0;12.866,1.9641,0;2,-5.1962,0;12.866,-10.0359,0;20,3.4641,0;19,4.4641,0;19,2.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,2.5981,0;12.866,.9641,0;1.5,-4.3301,0;12.866,-9.0359,0;.5,-2.5981,0;1.5,2.5981,0;7.5,2.5981,0;12.866,-.0359,0;1,-3.4641,0;12.866,-8.0359,0;2.5,2.5981,0;6.5,2.5981,0;12.866,-1.0359,0;12.866,-7.0359,0;3.5,2.5981,0;5.5,2.5981,0;12.866,-2.0359,0;12.866,-6.0359,0;4.5,2.5981,0;12.866,-3.0359,0;12.866,-5.0359,0;12.866,-4.0359,0;18,3.4641,0;17,3.4641,0;11,3.4641,0;13,3.4641,0;12,3.4641,0;19,3.4641,0;15,2.4641,0;10,1.7321,0;13.7321,2.4641,0;15,4.4641,0;10,3.4641,0;12,2.4641,0;16,3.4641,0;14,3.4641,0;15,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.366,-10.0359,0;12.366,-10.0359,0;12.866,-10.5359,0;20,3.9641,0;20,2.9641,0;20.5,3.4641,0;19.5,4.4641,0;18.5,4.4641,0;19,4.9641,0;18.5,2.4641,0;19.5,2.4641,0;19,1.9641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;13.366,.9641,0;12.366,.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;12.366,-9.0359,0;13.366,-9.0359,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;13.366,-.0359,0;12.366,-.0359,0;1.433,-3.2141,0;.567,-3.7141,0;12.366,-8.0359,0;13.366,-8.0359,0;2.5,2.0981,0;2.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;13.366,-1.0359,0;12.366,-1.0359,0;12.366,-7.0359,0;13.366,-7.0359,0;3.5,2.0981,0;3.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;13.366,-2.0359,0;12.366,-2.0359,0;12.366,-6.0359,0;13.366,-6.0359,0;4.5,2.0981,0;4.5,3.0981,0;13.366,-3.0359,0;12.366,-3.0359,0;12.366,-5.0359,0;13.366,-5.0359,0;13.366,-4.0359,0;12.366,-4.0359,0;18,2.9641,0;18,3.9641,0;17,3.9641,0;17,2.9641,0;11,2.9641,0;11,3.9641,0;13,2.9641,0;13,3.9641,0;12,3.9641,0;

Duplicates ChEBI178761_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178761_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178761_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178761_s0.sdf

Formula	C₄₁H₇₈NO₈P
MW	744.04
InChIKey	GYFILLBYNRTMGU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	40
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.53
logP	11.1859
PSA	118.17
MR	215.193
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-486.8365
PM7_Total_Energy_ev	-8817.06196
PM7_Electronic_Energy_ev	-106859.71045
PM7_Dipole_Debye	16.18748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.175
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	779.2
PM7_COSMO_Volue_cubic_ang	1077.25
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.175
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	2.635248059941129
OPENEYE_Name	[(2~{R})-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-2-tridecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C41H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-25-17-15-13-11-9-7-2/h14,16,19-20,39H,6-13,15,17-18,21-38H2,1-5H3
InChI_3D	1S/C41H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-25-17-15-13-11-9-7-2/h14,16,19-20,39H,6-13,15,17-18,21-38H2,1-5H3/p+1/b16-14-,20-19-/t39-/m1/s1
AuxInfo	1/0/N:7,8,9,10,11,17,18,23,24,19,28,13,32,3,35,1,36,12,2,4,14,20,25,29,34,33,30,31,26,27,21,22,15,16,37,38,39,40,41,5,6,42,44,45,43,46,47,49,50,48,51/E:(3,4,5)(45,46)/CRV:42+1,45-1/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25;s26;s27;s28;s29s30;s31;s32;s34s35;;s37;;;s39s40;s9s10s11s37;;d5;d6;;s5s39;s6s41;s38;s40;s43d46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s39;s40;s40;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,2.5981,0;12.866,1.9641,0;2,-5.1962,0;12.866,-10.0359,0;20,3.4641,0;19,4.4641,0;19,2.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,2.5981,0;12.866,.9641,0;1.5,-4.3301,0;12.866,-9.0359,0;.5,-2.5981,0;1.5,2.5981,0;7.5,2.5981,0;12.866,-.0359,0;1,-3.4641,0;12.866,-8.0359,0;2.5,2.5981,0;6.5,2.5981,0;12.866,-1.0359,0;12.866,-7.0359,0;3.5,2.5981,0;5.5,2.5981,0;12.866,-2.0359,0;12.866,-6.0359,0;4.5,2.5981,0;12.866,-3.0359,0;12.866,-5.0359,0;12.866,-4.0359,0;18,3.4641,0;17,3.4641,0;11,3.4641,0;13,3.4641,0;12,3.4641,0;19,3.4641,0;15,2.4641,0;10,1.7321,0;13.7321,2.4641,0;15,4.4641,0;10,3.4641,0;12,2.4641,0;16,3.4641,0;14,3.4641,0;15,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.366,-10.0359,0;12.366,-10.0359,0;12.866,-10.5359,0;20,3.9641,0;20,2.9641,0;20.5,3.4641,0;19.5,4.4641,0;18.5,4.4641,0;19,4.9641,0;18.5,2.4641,0;19.5,2.4641,0;19,1.9641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;13.366,.9641,0;12.366,.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;12.366,-9.0359,0;13.366,-9.0359,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;13.366,-.0359,0;12.366,-.0359,0;1.433,-3.2141,0;.567,-3.7141,0;12.366,-8.0359,0;13.366,-8.0359,0;2.5,2.0981,0;2.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;13.366,-1.0359,0;12.366,-1.0359,0;12.366,-7.0359,0;13.366,-7.0359,0;3.5,2.0981,0;3.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;13.366,-2.0359,0;12.366,-2.0359,0;12.366,-6.0359,0;13.366,-6.0359,0;4.5,2.0981,0;4.5,3.0981,0;13.366,-3.0359,0;12.366,-3.0359,0;12.366,-5.0359,0;13.366,-5.0359,0;13.366,-4.0359,0;12.366,-4.0359,0;18,2.9641,0;18,3.9641,0;17,3.9641,0;17,2.9641,0;11,2.9641,0;11,3.9641,0;13,2.9641,0;13,3.9641,0;12,3.9641,0;
Duplicates	ChEBI178761_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178761_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178761_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178761_s0.sdf