CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1090_p0 (255)

Formula C₆H₁₅N₂O₆P

MW 242.17

InChIKey LUFBHSYJRTVRIJ-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.61

logP -1.355

PSA 169.07

MR 48.6525

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.76823

PM7_Total_Energy_ev -3262.50994

PM7_Electronic_Energy_ev -19206.37781

PM7_Dipole_Debye 2.91787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.954

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 228.54

PM7_COSMO_Volue_cubic_ang 253.71

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.954

PM7_Energy_Gap_ev 9.168

PM7_Global_Hardness_ev 4.584

PM7_Global_Softness_ev 0.2181500872600349

PM7_Chemical_Potential_ev -5.37

PM7_Electronigativity_ev 5.37

PM7_Back_Donation_Energy_ev -1.146

PM7_Electrophilicity_ev 3.14538612565445

OPENEYE_Name [(2~{R},3~{S},5~{R},6~{S})-3,5-diamino-2,6-dihydroxy-cyclohexyl] dihydrogen phosphate

SMILES C1C(C(C(C(C1N)O)OP(=O)(O)O)O)N

Canonical_SMILES O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)N

InChI 1/C6H15N2O6P/c7-2-1-3(8)5(10)6(4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C6H15N2O6P/c7-2-1-3(8)5(10)6(4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/t2-,3+,4+,5-,6-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,13,14,15/E:(2,3)(4,5)(7,8)(9,10)(11,12,13)/F:1,2,3,4,5,6,7,8,10,11,12,13,9,14,15/E:(2,3)(4,5)(7,8)(9,10)(11,12)/rA:30cCCCCCCNNOOOOOOPHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;;s4;s5;;;s6;d9s12s13s14;s1;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.4161,4.8783,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-1.007,4.7578,0;-1.1275,3.3488,0;-1.7718,4.1135,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.9122,.4164,0;2.7627,1.2694,0;-2.9125,1.5778,0;1.9652,3.2297,0;-3.0068,3.6393,0;-.5368,4.5877,0;

Duplicates ChEBI1090_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1090_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1090_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1090_p0.sdf

Formula	C₆H₁₅N₂O₆P
MW	242.17
InChIKey	LUFBHSYJRTVRIJ-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.61
logP	-1.355
PSA	169.07
MR	48.6525
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.76823
PM7_Total_Energy_ev	-3262.50994
PM7_Electronic_Energy_ev	-19206.37781
PM7_Dipole_Debye	2.91787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.954
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	228.54
PM7_COSMO_Volue_cubic_ang	253.71
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.954
PM7_Energy_Gap_ev	9.168
PM7_Global_Hardness_ev	4.584
PM7_Global_Softness_ev	0.2181500872600349
PM7_Chemical_Potential_ev	-5.37
PM7_Electronigativity_ev	5.37
PM7_Back_Donation_Energy_ev	-1.146
PM7_Electrophilicity_ev	3.14538612565445
OPENEYE_Name	[(2~{R},3~{S},5~{R},6~{S})-3,5-diamino-2,6-dihydroxy-cyclohexyl] dihydrogen phosphate
SMILES	C1C(C(C(C(C1N)O)OP(=O)(O)O)O)N
Canonical_SMILES	O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)N
InChI	1/C6H15N2O6P/c7-2-1-3(8)5(10)6(4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C6H15N2O6P/c7-2-1-3(8)5(10)6(4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/t2-,3+,4+,5-,6-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,11,9,12,13,14,15/E:(2,3)(4,5)(7,8)(9,10)(11,12,13)/F:1,2,3,4,5,6,7,8,10,11,12,13,9,14,15/E:(2,3)(4,5)(7,8)(9,10)(11,12)/rA:30cCCCCCCNNOOOOOOPHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;;s4;s5;;;s6;d9s12s13s14;s1;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.4161,4.8783,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-1.007,4.7578,0;-1.1275,3.3488,0;-1.7718,4.1135,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.9122,.4164,0;2.7627,1.2694,0;-2.9125,1.5778,0;1.9652,3.2297,0;-3.0068,3.6393,0;-.5368,4.5877,0;
Duplicates	ChEBI1090_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1090_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1090_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1090_p0.sdf