CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187123_p7 (101569)

Formula C₁₆H₃₅NO₅P

MW 352.43

InChIKey CZIKRZNENJXZEE-NEFVKULVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 19

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.7682

PSA 124.44

MR 96.225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.96818

PM7_Total_Energy_ev -4280.63348

PM7_Electronic_Energy_ev -30692.30887

PM7_Dipole_Debye 34.06363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.416

PM7_LUMO_Energy_ev 4.848

PM7_COSMO_Area_square_ang 417.38

PM7_COSMO_Volue_cubic_ang 446.35

PM7_Electron_Affinity_ev -4.848

PM7_Ionization_Energy_ev 4.416

PM7_Energy_Gap_ev 9.264

PM7_Global_Hardness_ev 4.632

PM7_Global_Softness_ev 0.2158894645941278

PM7_Chemical_Potential_ev 0.216

PM7_Electronigativity_ev -0.216

PM7_Back_Donation_Energy_ev -1.158

PM7_Electrophilicity_ev 0.005036269430051813

OPENEYE_Name [(2~{S},3~{R})-2-azaniumyl-3-hydroxy-hexadecyl] phosphate

SMILES CCCCCCCCCCCCCC(C(COP(=O)([O-])[O-])[NH3+])O

Canonical_SMILES CCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)[NH3+])O

InChI 1/C16H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)15(17)14-22-23(19,20)21/h15-16,18H,2-14,17H2,1H3,(H2,19,20,21)/p-1/fC16H35NO5P/h17H/q-1

InChI_3D 1S/C16H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)15(17)14-22-23(19,20)21/h15-16,18H,2-14,17H2,1H3,(H2,19,20,21)/p+1/t15-,16+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,19,18,20,21,22,23/E:(19,20,21)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCN+OOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s14;s13s15;s15;;s16;;;s14;d18s20s21s22;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s19;s17;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;-1,7,0;-2,7,0;-3,7,0;-4,7,0;-5,7,0;-8,7,0;-7,7,0;-6,7,0;-7,6,0;-11,7,0;-6,8,0;-10,6,0;-10,8,0;-9,7,0;-10,7,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;.5,3,0;-.5,3,0;.5,4,0;-.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;0,7.5,0;.5,7,0;-1,7.5,0;-1,6.5,0;-2,7.5,0;-2,6.5,0;-3,7.5,0;-3,6.5,0;-4,7.5,0;-4,6.5,0;-5,7.5,0;-5,6.5,0;-8,7.5,0;-8,6.5,0;-7,7.5,0;-6,6.5,0;-7.5,6,0;-6.5,6,0;-5.567,8.25,0;-7,5.5,0;

Duplicates ChEBI187123_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187123_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187123_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187123_p7.sdf

Formula	C₁₆H₃₅NO₅P
MW	352.43
InChIKey	CZIKRZNENJXZEE-NEFVKULVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	19
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.7682
PSA	124.44
MR	96.225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.96818
PM7_Total_Energy_ev	-4280.63348
PM7_Electronic_Energy_ev	-30692.30887
PM7_Dipole_Debye	34.06363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.416
PM7_LUMO_Energy_ev	4.848
PM7_COSMO_Area_square_ang	417.38
PM7_COSMO_Volue_cubic_ang	446.35
PM7_Electron_Affinity_ev	-4.848
PM7_Ionization_Energy_ev	4.416
PM7_Energy_Gap_ev	9.264
PM7_Global_Hardness_ev	4.632
PM7_Global_Softness_ev	0.2158894645941278
PM7_Chemical_Potential_ev	0.216
PM7_Electronigativity_ev	-0.216
PM7_Back_Donation_Energy_ev	-1.158
PM7_Electrophilicity_ev	0.005036269430051813
OPENEYE_Name	[(2~{S},3~{R})-2-azaniumyl-3-hydroxy-hexadecyl] phosphate
SMILES	CCCCCCCCCCCCCC(C(COP(=O)([O-])[O-])[NH3+])O
Canonical_SMILES	CCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)[NH3+])O
InChI	1/C16H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)15(17)14-22-23(19,20)21/h15-16,18H,2-14,17H2,1H3,(H2,19,20,21)/p-1/fC16H35NO5P/h17H/q-1
InChI_3D	1S/C16H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)15(17)14-22-23(19,20)21/h15-16,18H,2-14,17H2,1H3,(H2,19,20,21)/p+1/t15-,16+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,19,18,20,21,22,23/E:(19,20,21)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCN+OOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s14;s13s15;s15;;s16;;;s14;d18s20s21s22;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s19;s17;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;-1,7,0;-2,7,0;-3,7,0;-4,7,0;-5,7,0;-8,7,0;-7,7,0;-6,7,0;-7,6,0;-11,7,0;-6,8,0;-10,6,0;-10,8,0;-9,7,0;-10,7,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;.5,3,0;-.5,3,0;.5,4,0;-.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;0,7.5,0;.5,7,0;-1,7.5,0;-1,6.5,0;-2,7.5,0;-2,6.5,0;-3,7.5,0;-3,6.5,0;-4,7.5,0;-4,6.5,0;-5,7.5,0;-5,6.5,0;-8,7.5,0;-8,6.5,0;-7,7.5,0;-6,6.5,0;-7.5,6,0;-6.5,6,0;-5.567,8.25,0;-7,5.5,0;
Duplicates	ChEBI187123_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187123_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187123_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187123_p7.sdf