CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187349_s0_p7 (101777)

Formula C₂₆H₅₆NO₇P

MW 525.7

InChIKey QDZNJWXLLOYCQE-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 30

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.4

logP 5.406

PSA 131.9

MR 146.388

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.41647

PM7_Total_Energy_ev -6381.58698

PM7_Electronic_Energy_ev -60235.16859

PM7_Dipole_Debye 6.64944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev 0.456

PM7_COSMO_Area_square_ang 596.73

PM7_COSMO_Volue_cubic_ang 712.58

PM7_Electron_Affinity_ev -0.456

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 9.51

PM7_Global_Hardness_ev 4.755

PM7_Global_Softness_ev 0.2103049421661409

PM7_Chemical_Potential_ev -4.299

PM7_Electronigativity_ev 4.299

PM7_Back_Donation_Energy_ev -1.18875

PM7_Electrophilicity_ev 1.9433649842271294

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxyicosoxy]propyl] phosphate

SMILES CCCCCCCCCCCCCCCCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC

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

InChI 1/C26H56NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(31-2)24-32-22-25(28)23-34-35(29,30)33-21-20-27/h25-26,28H,3-24,27H2,1-2H3,(H,29,30)/f/h27H

InChI_3D 1S/C26H56NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(31-2)24-32-22-25(28)23-34-35(29,30)33-21-20-27/h25-26,28H,3-24,27H2,1-2H3,(H,29,30)/p+1/t25-,26+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23,24,22,26,25,27,29,28,30,31,32,33,34,35/E:(29,30)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s20;;;;s19s22;s23s24;s20;;s26;;s2s25;s22s23;s21;s24;d28s30s33s34;s1;s1;s1;s2;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;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s29;s27;/rC:;-9,7,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;0,9,0;-1,9,0;-2,9,0;-3,9,0;-4,9,0;-5,9,0;-6,9,0;-7,9,0;-8,9,0;-19,9,0;-18,9,0;-10,9,0;-12,9,0;-14,9,0;-9,9,0;-13,9,0;-20,9,0;-16,8,0;-13,8,0;-16,10,0;-9,8,0;-11,9,0;-17,9,0;-15,9,0;-16,9,0;.5,0,0;0,-.5,0;-.5,0,0;-8.5,7,0;-9.5,7,0;-9,6.5,0;-.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;.5,7,0;-.5,7,0;.5,8,0;-.5,8,0;0,9.5,0;.5,9,0;-1,8.5,0;-1,9.5,0;-2,8.5,0;-2,9.5,0;-3,8.5,0;-3,9.5,0;-4,8.5,0;-4,9.5,0;-5,8.5,0;-5,9.5,0;-6,8.5,0;-6,9.5,0;-7,8.5,0;-7,9.5,0;-8,8.5,0;-8,9.5,0;-19,8.5,0;-19,9.5,0;-18,9.5,0;-18,8.5,0;-10,8.5,0;-10,9.5,0;-12,9.5,0;-12,8.5,0;-14,8.5,0;-14,9.5,0;-9,9.5,0;-13,9.5,0;-20,8.5,0;-20,9.5,0;-12.567,7.75,0;-20.5,9,0;

Duplicates ChEBI187349_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187349_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187349_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187349_s0_p7.sdf

Formula	C₂₆H₅₆NO₇P
MW	525.7
InChIKey	QDZNJWXLLOYCQE-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	30
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.4
logP	5.406
PSA	131.9
MR	146.388
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.41647
PM7_Total_Energy_ev	-6381.58698
PM7_Electronic_Energy_ev	-60235.16859
PM7_Dipole_Debye	6.64944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	0.456
PM7_COSMO_Area_square_ang	596.73
PM7_COSMO_Volue_cubic_ang	712.58
PM7_Electron_Affinity_ev	-0.456
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	9.51
PM7_Global_Hardness_ev	4.755
PM7_Global_Softness_ev	0.2103049421661409
PM7_Chemical_Potential_ev	-4.299
PM7_Electronigativity_ev	4.299
PM7_Back_Donation_Energy_ev	-1.18875
PM7_Electrophilicity_ev	1.9433649842271294
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxyicosoxy]propyl] phosphate
SMILES	CCCCCCCCCCCCCCCCCCC(COCC(COP(=O)([O-])OCC[NH3+])O)OC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OCC[NH3+])O)O)OC
InChI	1/C26H56NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(31-2)24-32-22-25(28)23-34-35(29,30)33-21-20-27/h25-26,28H,3-24,27H2,1-2H3,(H,29,30)/f/h27H
InChI_3D	1S/C26H56NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(31-2)24-32-22-25(28)23-34-35(29,30)33-21-20-27/h25-26,28H,3-24,27H2,1-2H3,(H,29,30)/p+1/t25-,26+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,23,24,22,26,25,27,29,28,30,31,32,33,34,35/E:(29,30)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s20;;;;s19s22;s23s24;s20;;s26;;s2s25;s22s23;s21;s24;d28s30s33s34;s1;s1;s1;s2;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;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s29;s27;/rC:;-9,7,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;0,9,0;-1,9,0;-2,9,0;-3,9,0;-4,9,0;-5,9,0;-6,9,0;-7,9,0;-8,9,0;-19,9,0;-18,9,0;-10,9,0;-12,9,0;-14,9,0;-9,9,0;-13,9,0;-20,9,0;-16,8,0;-13,8,0;-16,10,0;-9,8,0;-11,9,0;-17,9,0;-15,9,0;-16,9,0;.5,0,0;0,-.5,0;-.5,0,0;-8.5,7,0;-9.5,7,0;-9,6.5,0;-.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;.5,7,0;-.5,7,0;.5,8,0;-.5,8,0;0,9.5,0;.5,9,0;-1,8.5,0;-1,9.5,0;-2,8.5,0;-2,9.5,0;-3,8.5,0;-3,9.5,0;-4,8.5,0;-4,9.5,0;-5,8.5,0;-5,9.5,0;-6,8.5,0;-6,9.5,0;-7,8.5,0;-7,9.5,0;-8,8.5,0;-8,9.5,0;-19,8.5,0;-19,9.5,0;-18,9.5,0;-18,8.5,0;-10,8.5,0;-10,9.5,0;-12,9.5,0;-12,8.5,0;-14,8.5,0;-14,9.5,0;-9,9.5,0;-13,9.5,0;-20,8.5,0;-20,9.5,0;-12.567,7.75,0;-20.5,9,0;
Duplicates	ChEBI187349_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187349_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187349_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187349_s0_p7.sdf