CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189571_s0_p7 (103773)

Formula C₄₁H₇₈NO₈P

MW 744.04

InChIKey CJVLBVKIFVTUPS-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 42

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 11.98

logP 10.8919

PSA 145.81

MR 216.783

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -515.81723

PM7_Total_Energy_ev -8817.95132

PM7_Electronic_Energy_ev -113028.95184

PM7_Dipole_Debye 7.09282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev 0.289

PM7_COSMO_Area_square_ang 751.45

PM7_COSMO_Volue_cubic_ang 1048.56

PM7_Electron_Affinity_ev -0.289

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 9.477

PM7_Global_Hardness_ev 4.7385

PM7_Global_Softness_ev 0.21103724807428512

PM7_Chemical_Potential_ev -4.4495

PM7_Electronigativity_ev 4.4495

PM7_Back_Donation_Energy_ev -1.184625

PM7_Electrophilicity_ev 2.089063020998206

OPENEYE_Name 2-azaniumylethyl [(2~{S})-2-[(4~{Z},7~{Z})-octadeca-4,7-dienoyl]oxy-3-octadecanoyloxy-propyl] phosphate

SMILES C(=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CCCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/f/h42H

InChI_3D 1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/p+1/b24-22-,30-28-/t39-/m0/s1

AuxInfo 1/1/N:8,7,15,14,19,18,23,22,27,26,30,28,32,24,34,20,36,16,35,11,33,4,31,2,29,9,25,1,21,3,17,10,12,13,37,38,39,40,41,5,6,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6s10;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d5;d6;;;s5s39;s6s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;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;s39;s40;s40;s41;s42;s42;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5.866,-2.5,0;-3.5,-.866,0;9.5,2.5981,0;-5.866,-19.5,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-5.866,-3.5,0;-2.5,-.866,0;8.5,2.5981,0;-5.866,-18.5,0;1.5,2.5981,0;-5.866,-4.5,0;7.5,2.5981,0;-5.866,-17.5,0;2.5,2.5981,0;-5.866,-5.5,0;6.5,2.5981,0;-5.866,-16.5,0;3.5,2.5981,0;-5.866,-6.5,0;5.5,2.5981,0;-5.866,-15.5,0;4.5,2.5981,0;-5.866,-7.5,0;-5.866,-14.5,0;-5.866,-8.5,0;-5.866,-13.5,0;-5.866,-9.5,0;-5.866,-12.5,0;-5.866,-10.5,0;-5.866,-11.5,0;-5,6,0;-5,5,0;-5,-1,0;-5,1,0;-5,0,0;-5,7,0;-6.7321,-2,0;-4,-1.7321,0;-4,3,0;-6,3,0;-5,-2,0;-4,0,0;-5,4,0;-5,2,0;-5,3,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;9.5,2.0981,0;9.5,3.0981,0;10,2.5981,0;-6.366,-19.5,0;-5.366,-19.5,0;-5.866,-20,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-6.366,-3.5,0;-5.366,-3.5,0;-2.5,-1.366,0;-2.5,-.366,0;8.5,3.0981,0;8.5,2.0981,0;-5.366,-18.5,0;-6.366,-18.5,0;1.5,2.0981,0;1.5,3.0981,0;-6.366,-4.5,0;-5.366,-4.5,0;7.5,3.0981,0;7.5,2.0981,0;-5.366,-17.5,0;-6.366,-17.5,0;2.5,2.0981,0;2.5,3.0981,0;-6.366,-5.5,0;-5.366,-5.5,0;6.5,3.0981,0;6.5,2.0981,0;-5.366,-16.5,0;-6.366,-16.5,0;3.5,2.0981,0;3.5,3.0981,0;-6.366,-6.5,0;-5.366,-6.5,0;5.5,3.0981,0;5.5,2.0981,0;-5.366,-15.5,0;-6.366,-15.5,0;4.5,2.0981,0;4.5,3.0981,0;-6.366,-7.5,0;-5.366,-7.5,0;-5.366,-14.5,0;-6.366,-14.5,0;-6.366,-8.5,0;-5.366,-8.5,0;-5.366,-13.5,0;-6.366,-13.5,0;-6.366,-9.5,0;-5.366,-9.5,0;-5.366,-12.5,0;-6.366,-12.5,0;-6.366,-10.5,0;-5.366,-10.5,0;-5.366,-11.5,0;-6.366,-11.5,0;-4.5,6,0;-5.5,6,0;-5.5,5,0;-4.5,5,0;-5.5,-1,0;-4.5,-1,0;-4.5,1,0;-5.5,1,0;-5.5,0,0;-4.5,7,0;-5.5,7,0;-5,7.5,0;

Duplicates ChEBI189571_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189571_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189571_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189571_s0_p7.sdf

Formula	C₄₁H₇₈NO₈P
MW	744.04
InChIKey	CJVLBVKIFVTUPS-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	42
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	11.98
logP	10.8919
PSA	145.81
MR	216.783
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-515.81723
PM7_Total_Energy_ev	-8817.95132
PM7_Electronic_Energy_ev	-113028.95184
PM7_Dipole_Debye	7.09282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	0.289
PM7_COSMO_Area_square_ang	751.45
PM7_COSMO_Volue_cubic_ang	1048.56
PM7_Electron_Affinity_ev	-0.289
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	9.477
PM7_Global_Hardness_ev	4.7385
PM7_Global_Softness_ev	0.21103724807428512
PM7_Chemical_Potential_ev	-4.4495
PM7_Electronigativity_ev	4.4495
PM7_Back_Donation_Energy_ev	-1.184625
PM7_Electrophilicity_ev	2.089063020998206
OPENEYE_Name	2-azaniumylethyl [(2~{S})-2-[(4~{Z},7~{Z})-octadeca-4,7-dienoyl]oxy-3-octadecanoyloxy-propyl] phosphate
SMILES	C(=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CCCCCCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/f/h42H
InChI_3D	1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/p+1/b24-22-,30-28-/t39-/m0/s1
AuxInfo	1/1/N:8,7,15,14,19,18,23,22,27,26,30,28,32,24,34,20,36,16,35,11,33,4,31,2,29,9,25,1,21,3,17,10,12,13,37,38,39,40,41,5,6,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6s10;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d5;d6;;;s5s39;s6s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;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;s39;s40;s40;s41;s42;s42;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5.866,-2.5,0;-3.5,-.866,0;9.5,2.5981,0;-5.866,-19.5,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-5.866,-3.5,0;-2.5,-.866,0;8.5,2.5981,0;-5.866,-18.5,0;1.5,2.5981,0;-5.866,-4.5,0;7.5,2.5981,0;-5.866,-17.5,0;2.5,2.5981,0;-5.866,-5.5,0;6.5,2.5981,0;-5.866,-16.5,0;3.5,2.5981,0;-5.866,-6.5,0;5.5,2.5981,0;-5.866,-15.5,0;4.5,2.5981,0;-5.866,-7.5,0;-5.866,-14.5,0;-5.866,-8.5,0;-5.866,-13.5,0;-5.866,-9.5,0;-5.866,-12.5,0;-5.866,-10.5,0;-5.866,-11.5,0;-5,6,0;-5,5,0;-5,-1,0;-5,1,0;-5,0,0;-5,7,0;-6.7321,-2,0;-4,-1.7321,0;-4,3,0;-6,3,0;-5,-2,0;-4,0,0;-5,4,0;-5,2,0;-5,3,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;9.5,2.0981,0;9.5,3.0981,0;10,2.5981,0;-6.366,-19.5,0;-5.366,-19.5,0;-5.866,-20,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-6.366,-3.5,0;-5.366,-3.5,0;-2.5,-1.366,0;-2.5,-.366,0;8.5,3.0981,0;8.5,2.0981,0;-5.366,-18.5,0;-6.366,-18.5,0;1.5,2.0981,0;1.5,3.0981,0;-6.366,-4.5,0;-5.366,-4.5,0;7.5,3.0981,0;7.5,2.0981,0;-5.366,-17.5,0;-6.366,-17.5,0;2.5,2.0981,0;2.5,3.0981,0;-6.366,-5.5,0;-5.366,-5.5,0;6.5,3.0981,0;6.5,2.0981,0;-5.366,-16.5,0;-6.366,-16.5,0;3.5,2.0981,0;3.5,3.0981,0;-6.366,-6.5,0;-5.366,-6.5,0;5.5,3.0981,0;5.5,2.0981,0;-5.366,-15.5,0;-6.366,-15.5,0;4.5,2.0981,0;4.5,3.0981,0;-6.366,-7.5,0;-5.366,-7.5,0;-5.366,-14.5,0;-6.366,-14.5,0;-6.366,-8.5,0;-5.366,-8.5,0;-5.366,-13.5,0;-6.366,-13.5,0;-6.366,-9.5,0;-5.366,-9.5,0;-5.366,-12.5,0;-6.366,-12.5,0;-6.366,-10.5,0;-5.366,-10.5,0;-5.366,-11.5,0;-6.366,-11.5,0;-4.5,6,0;-5.5,6,0;-5.5,5,0;-4.5,5,0;-5.5,-1,0;-4.5,-1,0;-4.5,1,0;-5.5,1,0;-5.5,0,0;-4.5,7,0;-5.5,7,0;-5,7.5,0;
Duplicates	ChEBI189571_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189571_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189571_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189571_s0_p7.sdf