CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186468_s0 (100996)

Formula C₁₆H₃₂NO₈P

MW 397.4

InChIKey QIJYAMAPPUXBSC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 17

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 0.9

logP 1.8814

PSA 118.17

MR 95.9657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.98764

PM7_Total_Energy_ev -5123.61098

PM7_Electronic_Energy_ev -40982.77527

PM7_Dipole_Debye 15.97967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.164

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 416.18

PM7_COSMO_Volue_cubic_ang 485.72

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.164

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -4.4285

PM7_Electronigativity_ev 4.4285

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 2.6250317561236782

OPENEYE_Name [(2~{R})-2,3-di(butanoyloxy)propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C16H32NO8P/c1-6-8-15(18)22-12-14(25-16(19)9-7-2)13-24-26(20,21)23-11-10-17(3,4)5/h14H,6-13H2,1-5H3

InChI_3D 1S/C16H32NO8P/c1-6-8-15(18)22-12-14(25-16(19)9-7-2)13-24-26(20,21)23-11-10-17(3,4)5/h14H,6-13H2,1-5H3/p+1/t14-/m1/s1

AuxInfo 1/0/N:3,4,5,6,7,10,11,8,9,12,13,14,15,16,1,2,17,19,20,18,21,22,24,25,23,26/E:(3,4,5)(20,21)/CRV:17+1,20-1/rA:58cCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3s8;s4s9;;s12;;;s14s15;s5s6s7s12;;d1;d2;;s1s14;s2s16;s13;s15;s18d21s24s25;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;/rC:;-4,1.7321,0;-1.5,-2.5981,0;-7,1.7321,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-.5,-.866,0;-5,1.7321,0;-1,-1.7321,0;-6,1.7321,0;-2.5,6.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-3.5,2.5981,0;-3.5,3.866,0;-.5,.866,0;-3.5,.866,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-7,1.2321,0;-7,2.2321,0;-7.5,1.7321,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-.067,-1.116,0;-.933,-.616,0;-5,2.2321,0;-5,1.2321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6,2.2321,0;-6,1.2321,0;-2,6.866,0;-3,6.866,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,.366,0;

Duplicates ChEBI186468_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186468_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186468_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186468_s0.sdf

Formula	C₁₆H₃₂NO₈P
MW	397.4
InChIKey	QIJYAMAPPUXBSC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	17
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	0.9
logP	1.8814
PSA	118.17
MR	95.9657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.98764
PM7_Total_Energy_ev	-5123.61098
PM7_Electronic_Energy_ev	-40982.77527
PM7_Dipole_Debye	15.97967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.164
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	416.18
PM7_COSMO_Volue_cubic_ang	485.72
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.164
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-4.4285
PM7_Electronigativity_ev	4.4285
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	2.6250317561236782
OPENEYE_Name	[(2~{R})-2,3-di(butanoyloxy)propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC
Canonical_SMILES	CCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCC
InChI	1/C16H32NO8P/c1-6-8-15(18)22-12-14(25-16(19)9-7-2)13-24-26(20,21)23-11-10-17(3,4)5/h14H,6-13H2,1-5H3
InChI_3D	1S/C16H32NO8P/c1-6-8-15(18)22-12-14(25-16(19)9-7-2)13-24-26(20,21)23-11-10-17(3,4)5/h14H,6-13H2,1-5H3/p+1/t14-/m1/s1
AuxInfo	1/0/N:3,4,5,6,7,10,11,8,9,12,13,14,15,16,1,2,17,19,20,18,21,22,24,25,23,26/E:(3,4,5)(20,21)/CRV:17+1,20-1/rA:58cCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3s8;s4s9;;s12;;;s14s15;s5s6s7s12;;d1;d2;;s1s14;s2s16;s13;s15;s18d21s24s25;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;/rC:;-4,1.7321,0;-1.5,-2.5981,0;-7,1.7321,0;-2.5,8.866,0;-3.5,7.866,0;-1.5,7.866,0;-.5,-.866,0;-5,1.7321,0;-1,-1.7321,0;-6,1.7321,0;-2.5,6.866,0;-2.5,5.866,0;-1.5,.866,0;-2.5,1.866,0;-2.5,.866,0;-2.5,7.866,0;-1.5,3.866,0;1,0,0;-3.5,2.5981,0;-3.5,3.866,0;-.5,.866,0;-3.5,.866,0;-2.5,4.866,0;-2.5,2.866,0;-2.5,3.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-7,1.2321,0;-7,2.2321,0;-7.5,1.7321,0;-3,8.866,0;-2,8.866,0;-2.5,9.366,0;-3.5,8.366,0;-3.5,7.366,0;-4,7.866,0;-1.5,7.366,0;-1.5,8.366,0;-1,7.866,0;-.067,-1.116,0;-.933,-.616,0;-5,2.2321,0;-5,1.2321,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6,2.2321,0;-6,1.2321,0;-2,6.866,0;-3,6.866,0;-3,5.866,0;-2,5.866,0;-1.5,.366,0;-1.5,1.366,0;-2,1.866,0;-3,1.866,0;-2.5,.366,0;
Duplicates	ChEBI186468_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186468_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186468_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186468_s0.sdf