CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179027_s0 (95077)

Formula C₄₂H₈₀NO₈P

MW 758.07

InChIKey NVWYLRLKCCCUBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 41

Unbranched_Chain 17

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 12.03

logP 11.576

PSA 118.17

MR 220

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -501.40648

PM7_Total_Energy_ev -8967.07934

PM7_Electronic_Energy_ev -121933.93429

PM7_Dipole_Debye 18.56529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.079

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 717.73

PM7_COSMO_Volue_cubic_ang 1076.64

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.079

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -4.462

PM7_Electronigativity_ev 4.462

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 2.7522040364943323

OPENEYE_Name [(2~{R})-3-hexadecanoyloxy-2-[(6~{Z},9~{Z})-octadeca-6,9-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CC=CCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,25,27,40H,6-19,22-24,26,28-39H2,1-5H3

InChI_3D 1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,25,27,40H,6-19,22-24,26,28-39H2,1-5H3/p+1/b21-20-,27-25-/t40-/m1/s1

AuxInfo 1/0/N:7,8,9,10,11,17,18,23,24,27,28,29,31,25,33,20,35,14,37,4,2,36,12,34,1,32,3,30,13,26,19,21,22,15,16,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16s19;s17;s18;s20;s21;s23;s24;s25s27;s26;s28;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s40;s6s42;s39;s41;s44d47s50s51;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;s41;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-7.866,-2.5,0;-5.5,-.866,0;-4.5,9.5263,0;-7.866,-17.5,0;-7,8,0;-8,7,0;-6,7,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-7.866,-3.5,0;-4.5,-.866,0;-4,8.6603,0;-7.866,-16.5,0;-2.5,-.866,0;-1.5,4.3301,0;-7.866,-4.5,0;-3.5,-.866,0;-3.5,7.7942,0;-7.866,-15.5,0;-2,5.1962,0;-7.866,-5.5,0;-3,6.9282,0;-7.866,-14.5,0;-2.5,6.0622,0;-7.866,-6.5,0;-7.866,-13.5,0;-7.866,-7.5,0;-7.866,-12.5,0;-7.866,-8.5,0;-7.866,-11.5,0;-7.866,-9.5,0;-7.866,-10.5,0;-7,6,0;-7,5,0;-7,-1,0;-7,1,0;-7,0,0;-7,7,0;-6,3,0;-8.7321,-2,0;-6,-1.7321,0;-8,3,0;-7,-2,0;-6,0,0;-7,4,0;-7,2,0;-7,3,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-4.933,9.2763,0;-4.067,9.7763,0;-4.75,9.9593,0;-8.366,-17.5,0;-7.366,-17.5,0;-7.866,-18,0;-6.5,8,0;-7.5,8,0;-7,8.5,0;-8,7.5,0;-8,6.5,0;-8.5,7,0;-6,6.5,0;-6,7.5,0;-5.5,7,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-8.366,-3.5,0;-7.366,-3.5,0;-4.5,-1.366,0;-4.5,-.366,0;-3.567,8.9103,0;-4.433,8.4103,0;-7.366,-16.5,0;-8.366,-16.5,0;-2.5,-.366,0;-2.5,-1.366,0;-1.933,4.0801,0;-1.067,4.5801,0;-8.366,-4.5,0;-7.366,-4.5,0;-3.5,-1.366,0;-3.5,-.366,0;-3.067,8.0442,0;-3.933,7.5442,0;-7.366,-15.5,0;-8.366,-15.5,0;-2.433,4.9462,0;-1.567,5.4462,0;-8.366,-5.5,0;-7.366,-5.5,0;-2.567,7.1782,0;-3.433,6.6782,0;-7.366,-14.5,0;-8.366,-14.5,0;-2.933,5.8122,0;-2.067,6.3122,0;-8.366,-6.5,0;-7.366,-6.5,0;-7.366,-13.5,0;-8.366,-13.5,0;-8.366,-7.5,0;-7.366,-7.5,0;-7.366,-12.5,0;-8.366,-12.5,0;-8.366,-8.5,0;-7.366,-8.5,0;-7.366,-11.5,0;-8.366,-11.5,0;-8.366,-9.5,0;-7.366,-9.5,0;-7.366,-10.5,0;-8.366,-10.5,0;-6.5,6,0;-7.5,6,0;-7.5,5,0;-6.5,5,0;-7.5,-1,0;-6.5,-1,0;-6.5,1,0;-7.5,1,0;-7.5,0,0;

Duplicates ChEBI179027_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179027_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179027_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179027_s0.sdf

Formula	C₄₂H₈₀NO₈P
MW	758.07
InChIKey	NVWYLRLKCCCUBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	41
Unbranched_Chain	17
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	12.03
logP	11.576
PSA	118.17
MR	220
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-501.40648
PM7_Total_Energy_ev	-8967.07934
PM7_Electronic_Energy_ev	-121933.93429
PM7_Dipole_Debye	18.56529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.079
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	717.73
PM7_COSMO_Volue_cubic_ang	1076.64
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.079
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-4.462
PM7_Electronigativity_ev	4.462
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	2.7522040364943323
OPENEYE_Name	[(2~{R})-3-hexadecanoyloxy-2-[(6~{Z},9~{Z})-octadeca-6,9-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CC=CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,25,27,40H,6-19,22-24,26,28-39H2,1-5H3
InChI_3D	1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,25,27,40H,6-19,22-24,26,28-39H2,1-5H3/p+1/b21-20-,27-25-/t40-/m1/s1
AuxInfo	1/0/N:7,8,9,10,11,17,18,23,24,27,28,29,31,25,33,20,35,14,37,4,2,36,12,34,1,32,3,30,13,26,19,21,22,15,16,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16s19;s17;s18;s20;s21;s23;s24;s25s27;s26;s28;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s40;s6s42;s39;s41;s44d47s50s51;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;s41;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-7.866,-2.5,0;-5.5,-.866,0;-4.5,9.5263,0;-7.866,-17.5,0;-7,8,0;-8,7,0;-6,7,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-7.866,-3.5,0;-4.5,-.866,0;-4,8.6603,0;-7.866,-16.5,0;-2.5,-.866,0;-1.5,4.3301,0;-7.866,-4.5,0;-3.5,-.866,0;-3.5,7.7942,0;-7.866,-15.5,0;-2,5.1962,0;-7.866,-5.5,0;-3,6.9282,0;-7.866,-14.5,0;-2.5,6.0622,0;-7.866,-6.5,0;-7.866,-13.5,0;-7.866,-7.5,0;-7.866,-12.5,0;-7.866,-8.5,0;-7.866,-11.5,0;-7.866,-9.5,0;-7.866,-10.5,0;-7,6,0;-7,5,0;-7,-1,0;-7,1,0;-7,0,0;-7,7,0;-6,3,0;-8.7321,-2,0;-6,-1.7321,0;-8,3,0;-7,-2,0;-6,0,0;-7,4,0;-7,2,0;-7,3,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-4.933,9.2763,0;-4.067,9.7763,0;-4.75,9.9593,0;-8.366,-17.5,0;-7.366,-17.5,0;-7.866,-18,0;-6.5,8,0;-7.5,8,0;-7,8.5,0;-8,7.5,0;-8,6.5,0;-8.5,7,0;-6,6.5,0;-6,7.5,0;-5.5,7,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-8.366,-3.5,0;-7.366,-3.5,0;-4.5,-1.366,0;-4.5,-.366,0;-3.567,8.9103,0;-4.433,8.4103,0;-7.366,-16.5,0;-8.366,-16.5,0;-2.5,-.366,0;-2.5,-1.366,0;-1.933,4.0801,0;-1.067,4.5801,0;-8.366,-4.5,0;-7.366,-4.5,0;-3.5,-1.366,0;-3.5,-.366,0;-3.067,8.0442,0;-3.933,7.5442,0;-7.366,-15.5,0;-8.366,-15.5,0;-2.433,4.9462,0;-1.567,5.4462,0;-8.366,-5.5,0;-7.366,-5.5,0;-2.567,7.1782,0;-3.433,6.6782,0;-7.366,-14.5,0;-8.366,-14.5,0;-2.933,5.8122,0;-2.067,6.3122,0;-8.366,-6.5,0;-7.366,-6.5,0;-7.366,-13.5,0;-8.366,-13.5,0;-8.366,-7.5,0;-7.366,-7.5,0;-7.366,-12.5,0;-8.366,-12.5,0;-8.366,-8.5,0;-7.366,-8.5,0;-7.366,-11.5,0;-8.366,-11.5,0;-8.366,-9.5,0;-7.366,-9.5,0;-7.366,-10.5,0;-8.366,-10.5,0;-6.5,6,0;-7.5,6,0;-7.5,5,0;-6.5,5,0;-7.5,-1,0;-6.5,-1,0;-6.5,1,0;-7.5,1,0;-7.5,0,0;
Duplicates	ChEBI179027_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179027_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179027_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179027_s0.sdf