CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178174_s0_p7 (94322)

Formula C₃₈H₇₄NO₈P

MW 703.98

InChIKey LKUKJIYAXQFZTD-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 40

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 11.15

logP 9.9456

PSA 145.81

MR 202.836

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -524.34271

PM7_Total_Energy_ev -8395.75041

PM7_Electronic_Energy_ev -109337.86669

PM7_Dipole_Debye 10.4078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev 0.375

PM7_COSMO_Area_square_ang 650.1

PM7_COSMO_Volue_cubic_ang 1006.6

PM7_Electron_Affinity_ev -0.375

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 9.277

PM7_Global_Hardness_ev 4.6385

PM7_Global_Softness_ev 0.21558693543171284

PM7_Chemical_Potential_ev -4.2635

PM7_Electronigativity_ev 4.2635

PM7_Back_Donation_Energy_ev -1.159625

PM7_Electrophilicity_ev 1.9594084563975422

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(~{Z})-octadec-11-enoyl]oxy-3-pentadecanoyloxy-propyl] phosphate

SMILES C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C38H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35,39H2,1-2H3,(H,42,43)/f/h39H

InChI_3D 1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35,39H2,1-2H3,(H,42,43)/p+1/b15-13-/t36-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,33,8,14,20,31,24,29,28,25,26,21,22,15,16,9,10,34,35,36,37,38,3,4,39,40,41,42,43,44,46,47,45,48/E:(42,43)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31s32;;s34;;;s36s37;s34;d3;d4;;;s3s36;s4s38;s35;s37;d42s43s46s47;s1;s2;s5;s5;s5;s6;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;s39;s39;s39;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-3,5.1962,0;-12.866,-16.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-2.5,4.3301,0;-12.866,-15.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-2,3.4641,0;-12.866,-14.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-12.866,-13.5,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-12.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-11.5,0;-12.866,-8.5,0;-12.866,-10.5,0;-12.866,-9.5,0;-12,6,0;-12,5,0;-12,-1,0;-12,1,0;-12,0,0;-12,7,0;-13.732,-2,0;-11,-1.7321,0;-11,3,0;-13,3,0;-12,-2,0;-11,0,0;-12,4,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-13.366,-16.5,0;-12.366,-16.5,0;-12.866,-17,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.366,-15.5,0;-13.366,-15.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.366,-14.5,0;-13.366,-14.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-12.366,-13.5,0;-13.366,-13.5,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-12.5,0;-13.366,-12.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-11.5,6,0;-12.5,6,0;-12.5,5,0;-11.5,5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-11.5,7,0;-12.5,7,0;-12,7.5,0;

Duplicates ChEBI178174_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178174_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178174_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178174_s0_p7.sdf

Formula	C₃₈H₇₄NO₈P
MW	703.98
InChIKey	LKUKJIYAXQFZTD-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	40
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	11.15
logP	9.9456
PSA	145.81
MR	202.836
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-524.34271
PM7_Total_Energy_ev	-8395.75041
PM7_Electronic_Energy_ev	-109337.86669
PM7_Dipole_Debye	10.4078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	0.375
PM7_COSMO_Area_square_ang	650.1
PM7_COSMO_Volue_cubic_ang	1006.6
PM7_Electron_Affinity_ev	-0.375
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	9.277
PM7_Global_Hardness_ev	4.6385
PM7_Global_Softness_ev	0.21558693543171284
PM7_Chemical_Potential_ev	-4.2635
PM7_Electronigativity_ev	4.2635
PM7_Back_Donation_Energy_ev	-1.159625
PM7_Electrophilicity_ev	1.9594084563975422
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(~{Z})-octadec-11-enoyl]oxy-3-pentadecanoyloxy-propyl] phosphate
SMILES	C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C38H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35,39H2,1-2H3,(H,42,43)/f/h39H
InChI_3D	1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35,39H2,1-2H3,(H,42,43)/p+1/b15-13-/t36-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,19,23,13,27,7,30,1,32,2,33,8,14,20,31,24,29,28,25,26,21,22,15,16,9,10,34,35,36,37,38,3,4,39,40,41,42,43,44,46,47,45,48/E:(42,43)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31s32;;s34;;;s36s37;s34;d3;d4;;;s3s36;s4s38;s35;s37;d42s43s46s47;s1;s2;s5;s5;s5;s6;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;s39;s39;s39;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-3,5.1962,0;-12.866,-16.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-2.5,4.3301,0;-12.866,-15.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-2,3.4641,0;-12.866,-14.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-12.866,-13.5,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-12.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-11.5,0;-12.866,-8.5,0;-12.866,-10.5,0;-12.866,-9.5,0;-12,6,0;-12,5,0;-12,-1,0;-12,1,0;-12,0,0;-12,7,0;-13.732,-2,0;-11,-1.7321,0;-11,3,0;-13,3,0;-12,-2,0;-11,0,0;-12,4,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-13.366,-16.5,0;-12.366,-16.5,0;-12.866,-17,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.366,-15.5,0;-13.366,-15.5,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.366,-14.5,0;-13.366,-14.5,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-12.366,-13.5,0;-13.366,-13.5,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-12.5,0;-13.366,-12.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-11.5,6,0;-12.5,6,0;-12.5,5,0;-11.5,5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;-11.5,7,0;-12.5,7,0;-12,7.5,0;
Duplicates	ChEBI178174_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178174_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178174_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178174_s0_p7.sdf