CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187078_s0_p7 (101527)

Formula C₃₉H₇₀NO₈P

MW 711.96

InChIKey PCNMLNCECLPPIO-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 38

Unbranched_Chain 19

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 9.68

logP 9.6637

PSA 145.81

MR 206.221

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.0336

PM7_Total_Energy_ev -8462.32193

PM7_Electronic_Energy_ev -110697.21599

PM7_Dipole_Debye 7.05661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev 0.28

PM7_COSMO_Area_square_ang 641.97

PM7_COSMO_Volue_cubic_ang 998.34

PM7_Electron_Affinity_ev -0.28

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 9.453

PM7_Global_Hardness_ev 4.7265

PM7_Global_Softness_ev 0.21157304559399132

PM7_Chemical_Potential_ev -4.4465

PM7_Electronigativity_ev 4.4465

PM7_Back_Donation_Energy_ev -1.181625

PM7_Electrophilicity_ev 2.0915436633872844

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxy-propyl] phosphate

SMILES C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCC=CCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,24,26,37H,3-10,12,14-15,18,21-23,25,27-36,40H2,1-2H3,(H,43,44)/f/h40H

InChI_3D 1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,24,26,37H,3-10,12,14-15,18,21-23,25,27-36,40H2,1-2H3,(H,43,44)/p+1/b13-11-,17-16-,20-19-,26-24-/t37-/m1/s1

AuxInfo 1/1/N:11,12,20,21,25,26,23,28,17,30,8,32,6,34,15,4,2,13,1,3,33,14,31,5,29,7,27,16,24,22,18,19,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16s19;s17;s18;s20s23;s21;s24;s26;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s35;d9;d10;;;s9s37;s10s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s40;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;-6.366,-5.0981,0;-4,-3.4641,0;7,3.4641,0;-6.366,-18.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;-6.366,-6.0981,0;-3,-3.4641,0;6,3.4641,0;-6.366,-17.0981,0;-2,-3.4641,0;4,3.4641,0;-6.366,-7.0981,0;5,3.4641,0;-6.366,-16.0981,0;-6.366,-8.0981,0;-6.366,-15.0981,0;-6.366,-9.0981,0;-6.366,-14.0981,0;-6.366,-10.0981,0;-6.366,-13.0981,0;-6.366,-11.0981,0;-6.366,-12.0981,0;-5.5,3.4019,0;-5.5,2.4019,0;-5.5,-3.5981,0;-5.5,-1.5981,0;-5.5,-2.5981,0;-5.5,4.4019,0;-7.2321,-4.5981,0;-4.5,-4.3301,0;-4.5,.4019,0;-6.5,.4019,0;-5.5,-4.5981,0;-4.5,-2.5981,0;-5.5,1.4019,0;-5.5,-.5981,0;-5.5,.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-6.866,-18.0981,0;-5.866,-18.0981,0;-6.366,-18.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;-6.866,-6.0981,0;-5.866,-6.0981,0;-3,-3.9641,0;-3,-2.9641,0;6,3.9641,0;6,2.9641,0;-5.866,-17.0981,0;-6.866,-17.0981,0;-2,-2.9641,0;-2,-3.9641,0;4,2.9641,0;4,3.9641,0;-6.866,-7.0981,0;-5.866,-7.0981,0;5,3.9641,0;5,2.9641,0;-5.866,-16.0981,0;-6.866,-16.0981,0;-6.866,-8.0981,0;-5.866,-8.0981,0;-5.866,-15.0981,0;-6.866,-15.0981,0;-6.866,-9.0981,0;-5.866,-9.0981,0;-5.866,-14.0981,0;-6.866,-14.0981,0;-6.866,-10.0981,0;-5.866,-10.0981,0;-5.866,-13.0981,0;-6.866,-13.0981,0;-6.866,-11.0981,0;-5.866,-11.0981,0;-5.866,-12.0981,0;-6.866,-12.0981,0;-5,3.4019,0;-6,3.4019,0;-6,2.4019,0;-5,2.4019,0;-6,-3.5981,0;-5,-3.5981,0;-5,-1.5981,0;-6,-1.5981,0;-6,-2.5981,0;-5,4.4019,0;-6,4.4019,0;-5.5,4.9019,0;

Duplicates ChEBI187078_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187078_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187078_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187078_s0_p7.sdf

Formula	C₃₉H₇₀NO₈P
MW	711.96
InChIKey	PCNMLNCECLPPIO-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	38
Unbranched_Chain	19
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	9.68
logP	9.6637
PSA	145.81
MR	206.221
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.0336
PM7_Total_Energy_ev	-8462.32193
PM7_Electronic_Energy_ev	-110697.21599
PM7_Dipole_Debye	7.05661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	0.28
PM7_COSMO_Area_square_ang	641.97
PM7_COSMO_Volue_cubic_ang	998.34
PM7_Electron_Affinity_ev	-0.28
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	9.453
PM7_Global_Hardness_ev	4.7265
PM7_Global_Softness_ev	0.21157304559399132
PM7_Chemical_Potential_ev	-4.4465
PM7_Electronigativity_ev	4.4465
PM7_Back_Donation_Energy_ev	-1.181625
PM7_Electrophilicity_ev	2.0915436633872844
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxy-propyl] phosphate
SMILES	C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,24,26,37H,3-10,12,14-15,18,21-23,25,27-36,40H2,1-2H3,(H,43,44)/f/h40H
InChI_3D	1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,24,26,37H,3-10,12,14-15,18,21-23,25,27-36,40H2,1-2H3,(H,43,44)/p+1/b13-11-,17-16-,20-19-,26-24-/t37-/m1/s1
AuxInfo	1/1/N:11,12,20,21,25,26,23,28,17,30,8,32,6,34,15,4,2,13,1,3,33,14,31,5,29,7,27,16,24,22,18,19,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16s19;s17;s18;s20s23;s21;s24;s26;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s35;d9;d10;;;s9s37;s10s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s40;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;-6.366,-5.0981,0;-4,-3.4641,0;7,3.4641,0;-6.366,-18.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;-6.366,-6.0981,0;-3,-3.4641,0;6,3.4641,0;-6.366,-17.0981,0;-2,-3.4641,0;4,3.4641,0;-6.366,-7.0981,0;5,3.4641,0;-6.366,-16.0981,0;-6.366,-8.0981,0;-6.366,-15.0981,0;-6.366,-9.0981,0;-6.366,-14.0981,0;-6.366,-10.0981,0;-6.366,-13.0981,0;-6.366,-11.0981,0;-6.366,-12.0981,0;-5.5,3.4019,0;-5.5,2.4019,0;-5.5,-3.5981,0;-5.5,-1.5981,0;-5.5,-2.5981,0;-5.5,4.4019,0;-7.2321,-4.5981,0;-4.5,-4.3301,0;-4.5,.4019,0;-6.5,.4019,0;-5.5,-4.5981,0;-4.5,-2.5981,0;-5.5,1.4019,0;-5.5,-.5981,0;-5.5,.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-6.866,-18.0981,0;-5.866,-18.0981,0;-6.366,-18.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;-6.866,-6.0981,0;-5.866,-6.0981,0;-3,-3.9641,0;-3,-2.9641,0;6,3.9641,0;6,2.9641,0;-5.866,-17.0981,0;-6.866,-17.0981,0;-2,-2.9641,0;-2,-3.9641,0;4,2.9641,0;4,3.9641,0;-6.866,-7.0981,0;-5.866,-7.0981,0;5,3.9641,0;5,2.9641,0;-5.866,-16.0981,0;-6.866,-16.0981,0;-6.866,-8.0981,0;-5.866,-8.0981,0;-5.866,-15.0981,0;-6.866,-15.0981,0;-6.866,-9.0981,0;-5.866,-9.0981,0;-5.866,-14.0981,0;-6.866,-14.0981,0;-6.866,-10.0981,0;-5.866,-10.0981,0;-5.866,-13.0981,0;-6.866,-13.0981,0;-6.866,-11.0981,0;-5.866,-11.0981,0;-5.866,-12.0981,0;-6.866,-12.0981,0;-5,3.4019,0;-6,3.4019,0;-6,2.4019,0;-5,2.4019,0;-6,-3.5981,0;-5,-3.5981,0;-5,-1.5981,0;-6,-1.5981,0;-6,-2.5981,0;-5,4.4019,0;-6,4.4019,0;-5.5,4.9019,0;
Duplicates	ChEBI187078_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187078_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187078_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187078_s0_p7.sdf