CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193378_s0 (106724)

Formula C₂₆H₅₂NO₈P

MW 537.67

InChIKey KDXVSDQFHRZPKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 27

Unbranched_Chain 15

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 5.97

logP 5.7824

PSA 118.17

MR 144.036

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -464.10722

PM7_Total_Energy_ev -6623.28756

PM7_Electronic_Energy_ev -71719.34499

PM7_Dipole_Debye 16.54272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.134

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 509.01

PM7_COSMO_Volue_cubic_ang 730.8

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 8.134

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 2.5533476697736353

OPENEYE_Name [(2~{R})-3-acetoxy-2-hexadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=O)(C)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)C

InChI 1/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)35-25(22-32-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3

InChI_3D 1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)35-25(22-32-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3/p+1/t25-/m1/s1

AuxInfo 1/0/N:4,3,5,6,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,22,23,24,25,1,26,2,27,29,30,28,31,32,34,35,33,36/E:(3,4,5)(30,31)/CRV:27+1,30-1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s2;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s22;;;s24s25;s5s6s7s22;;d1;d2;;s1s24;s2s26;s23;s25;s28d31s34s35;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;/rC:;-4,1.7321,0;-.5,-.866,0;-19,1.7321,0;-2.5,-7.134,0;-1.5,-6.134,0;-3.5,-6.134,0;-5,1.7321,0;-18,1.7321,0;-6,1.7321,0;-17,1.7321,0;-7,1.7321,0;-16,1.7321,0;-8,1.7321,0;-15,1.7321,0;-9,1.7321,0;-14,1.7321,0;-10,1.7321,0;-13,1.7321,0;-11,1.7321,0;-12,1.7321,0;-2.5,-5.134,0;-2.5,-4.134,0;-1.5,.866,0;-2.5,-.134,0;-2.5,.866,0;-2.5,-6.134,0;-3.5,-2.134,0;1,0,0;-3.5,2.5981,0;-1.5,-2.134,0;-.5,.866,0;-3.5,.866,0;-2.5,-3.134,0;-2.5,-1.134,0;-2.5,-2.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-19,2.2321,0;-19,1.2321,0;-19.5,1.7321,0;-2,-7.134,0;-3,-7.134,0;-2.5,-7.634,0;-1.5,-6.634,0;-1.5,-5.634,0;-1,-6.134,0;-3.5,-5.634,0;-3.5,-6.634,0;-4,-6.134,0;-5,2.2321,0;-5,1.2321,0;-18,1.2321,0;-18,2.2321,0;-6,2.2321,0;-6,1.2321,0;-17,1.2321,0;-17,2.2321,0;-7,2.2321,0;-7,1.2321,0;-16,1.2321,0;-16,2.2321,0;-8,2.2321,0;-8,1.2321,0;-15,1.2321,0;-15,2.2321,0;-9,2.2321,0;-9,1.2321,0;-14,1.2321,0;-14,2.2321,0;-10,2.2321,0;-10,1.2321,0;-13,1.2321,0;-13,2.2321,0;-11,2.2321,0;-11,1.2321,0;-12,1.2321,0;-12,2.2321,0;-3,-5.134,0;-2,-5.134,0;-2,-4.134,0;-3,-4.134,0;-1.5,.366,0;-1.5,1.366,0;-3,-.134,0;-2,-.134,0;-2.5,1.366,0;

Duplicates ChEBI193378_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193378_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193378_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193378_s0.sdf

Formula	C₂₆H₅₂NO₈P
MW	537.67
InChIKey	KDXVSDQFHRZPKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	27
Unbranched_Chain	15
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	5.97
logP	5.7824
PSA	118.17
MR	144.036
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-464.10722
PM7_Total_Energy_ev	-6623.28756
PM7_Electronic_Energy_ev	-71719.34499
PM7_Dipole_Debye	16.54272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.134
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	509.01
PM7_COSMO_Volue_cubic_ang	730.8
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	8.134
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	2.5533476697736353
OPENEYE_Name	[(2~{R})-3-acetoxy-2-hexadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(C)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)C
InChI	1/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)35-25(22-32-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3
InChI_3D	1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)35-25(22-32-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3/p+1/t25-/m1/s1
AuxInfo	1/0/N:4,3,5,6,7,9,11,13,15,17,19,21,20,18,16,14,12,10,8,22,23,24,25,1,26,2,27,29,30,28,31,32,34,35,33,36/E:(3,4,5)(30,31)/CRV:27+1,30-1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;s2;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s22;;;s24s25;s5s6s7s22;;d1;d2;;s1s24;s2s26;s23;s25;s28d31s34s35;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;/rC:;-4,1.7321,0;-.5,-.866,0;-19,1.7321,0;-2.5,-7.134,0;-1.5,-6.134,0;-3.5,-6.134,0;-5,1.7321,0;-18,1.7321,0;-6,1.7321,0;-17,1.7321,0;-7,1.7321,0;-16,1.7321,0;-8,1.7321,0;-15,1.7321,0;-9,1.7321,0;-14,1.7321,0;-10,1.7321,0;-13,1.7321,0;-11,1.7321,0;-12,1.7321,0;-2.5,-5.134,0;-2.5,-4.134,0;-1.5,.866,0;-2.5,-.134,0;-2.5,.866,0;-2.5,-6.134,0;-3.5,-2.134,0;1,0,0;-3.5,2.5981,0;-1.5,-2.134,0;-.5,.866,0;-3.5,.866,0;-2.5,-3.134,0;-2.5,-1.134,0;-2.5,-2.134,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-19,2.2321,0;-19,1.2321,0;-19.5,1.7321,0;-2,-7.134,0;-3,-7.134,0;-2.5,-7.634,0;-1.5,-6.634,0;-1.5,-5.634,0;-1,-6.134,0;-3.5,-5.634,0;-3.5,-6.634,0;-4,-6.134,0;-5,2.2321,0;-5,1.2321,0;-18,1.2321,0;-18,2.2321,0;-6,2.2321,0;-6,1.2321,0;-17,1.2321,0;-17,2.2321,0;-7,2.2321,0;-7,1.2321,0;-16,1.2321,0;-16,2.2321,0;-8,2.2321,0;-8,1.2321,0;-15,1.2321,0;-15,2.2321,0;-9,2.2321,0;-9,1.2321,0;-14,1.2321,0;-14,2.2321,0;-10,2.2321,0;-10,1.2321,0;-13,1.2321,0;-13,2.2321,0;-11,2.2321,0;-11,1.2321,0;-12,1.2321,0;-12,2.2321,0;-3,-5.134,0;-2,-5.134,0;-2,-4.134,0;-3,-4.134,0;-1.5,.366,0;-1.5,1.366,0;-3,-.134,0;-2,-.134,0;-2.5,1.366,0;
Duplicates	ChEBI193378_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193378_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193378_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193378_s0.sdf