CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186312_s0_p7 (100856)

Formula C₂₁H₄₂NO₈P

MW 467.54

InChIKey UNACBKDVIYEXSL-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 24

Unbranched_Chain 7

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 0

XLogP3 0

XLogP 3.81

logP 3.5379

PSA 145.81

MR 121.591

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.27958

PM7_Total_Energy_ev -5874.2306

PM7_Electronic_Energy_ev -54745.97542

PM7_Dipole_Debye 6.94146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev 0.311

PM7_COSMO_Area_square_ang 472.68

PM7_COSMO_Volue_cubic_ang 601.16

PM7_Electron_Affinity_ev -0.311

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 9.482

PM7_Global_Hardness_ev 4.741

PM7_Global_Softness_ev 0.21092596498628982

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -1.18525

PM7_Electrophilicity_ev 2.0697004851297196

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2,3-di(octanoyloxy)propyl] phosphate

SMILES C(=O)(CCCCCCC)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC

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

InChI 1/C21H42NO8P/c1-3-5-7-9-11-13-20(23)27-17-19(18-29-31(25,26)28-16-15-22)30-21(24)14-12-10-8-6-4-2/h19H,3-18,22H2,1-2H3,(H,25,26)/f/h22H

InChI_3D 1S/C21H42NO8P/c1-3-5-7-9-11-13-20(23)27-17-19(18-29-31(25,26)28-16-15-22)30-21(24)14-12-10-8-6-4-2/h19H,3-18,22H2,1-2H3,(H,25,26)/p+1/t19-/m1/s1

AuxInfo 1/1/N:3,4,7,8,11,12,15,16,13,14,9,10,5,6,17,18,19,20,21,1,2,22,23,24,25,26,27,29,30,28,31/E:(25,26)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;;s17;;;s19s20;s17;d1;d2;;;s1s19;s2s21;s18;s20;d25s26s29s30;s3;s3;s3;s4;s4;s4;s5;s5;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;s22;s22;s22;/rC:;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-.5,-.866,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-1,-1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-8.5,.866,0;-7.5,.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-9.5,.866,0;1,0,0;-.7679,1.866,0;-5.5,1.866,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-6.5,.866,0;-4.5,.866,0;-5.5,.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.134,8.366,0;-2.134,8.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.134,4.366,0;-2.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.134,7.366,0;-1.134,7.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,6.366,0;-1.134,6.366,0;-8.5,1.366,0;-8.5,.366,0;-7.5,.366,0;-7.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-9.5,.366,0;-9.5,1.366,0;-10,.866,0;

Duplicates ChEBI186312_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186312_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186312_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186312_s0_p7.sdf

Formula	C₂₁H₄₂NO₈P
MW	467.54
InChIKey	UNACBKDVIYEXSL-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	24
Unbranched_Chain	7
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	0
XLogP3	0
XLogP	3.81
logP	3.5379
PSA	145.81
MR	121.591
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.27958
PM7_Total_Energy_ev	-5874.2306
PM7_Electronic_Energy_ev	-54745.97542
PM7_Dipole_Debye	6.94146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	0.311
PM7_COSMO_Area_square_ang	472.68
PM7_COSMO_Volue_cubic_ang	601.16
PM7_Electron_Affinity_ev	-0.311
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	9.482
PM7_Global_Hardness_ev	4.741
PM7_Global_Softness_ev	0.21092596498628982
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-1.18525
PM7_Electrophilicity_ev	2.0697004851297196
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2,3-di(octanoyloxy)propyl] phosphate
SMILES	C(=O)(CCCCCCC)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C21H42NO8P/c1-3-5-7-9-11-13-20(23)27-17-19(18-29-31(25,26)28-16-15-22)30-21(24)14-12-10-8-6-4-2/h19H,3-18,22H2,1-2H3,(H,25,26)/f/h22H
InChI_3D	1S/C21H42NO8P/c1-3-5-7-9-11-13-20(23)27-17-19(18-29-31(25,26)28-16-15-22)30-21(24)14-12-10-8-6-4-2/h19H,3-18,22H2,1-2H3,(H,25,26)/p+1/t19-/m1/s1
AuxInfo	1/1/N:3,4,7,8,11,12,15,16,13,14,9,10,5,6,17,18,19,20,21,1,2,22,23,24,25,26,27,29,30,28,31/E:(25,26)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;;s17;;;s19s20;s17;d1;d2;;;s1s19;s2s21;s18;s20;d25s26s29s30;s3;s3;s3;s4;s4;s4;s5;s5;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;s22;s22;s22;/rC:;-1.634,2.366,0;-3.5,-6.0622,0;-1.634,9.366,0;-.5,-.866,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,8.366,0;-1,-1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,6.366,0;-8.5,.866,0;-7.5,.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-9.5,.866,0;1,0,0;-.7679,1.866,0;-5.5,1.866,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-6.5,.866,0;-4.5,.866,0;-5.5,.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.134,8.366,0;-2.134,8.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.134,4.366,0;-2.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.134,7.366,0;-1.134,7.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.134,6.366,0;-1.134,6.366,0;-8.5,1.366,0;-8.5,.366,0;-7.5,.366,0;-7.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-9.5,.366,0;-9.5,1.366,0;-10,.866,0;
Duplicates	ChEBI186312_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186312_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186312_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186312_s0_p7.sdf