CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9278_p7 (4206)

Formula C₆H₁₅N₂O₇P

MW 258.17

InChIKey UGKIWJFUWGWWEX-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -6.3

logP -5.2184

PSA 192.54

MR 52.3297

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.3282

PM7_Total_Energy_ev -3553.32437

PM7_Electronic_Energy_ev -21801.34925

PM7_Dipole_Debye 27.77884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.99

PM7_LUMO_Energy_ev -1.498

PM7_COSMO_Area_square_ang 229.29

PM7_COSMO_Volue_cubic_ang 257.9

PM7_Electron_Affinity_ev 1.498

PM7_Ionization_Energy_ev 6.99

PM7_Energy_Gap_ev 5.492

PM7_Global_Hardness_ev 2.746

PM7_Global_Softness_ev 0.3641660597232338

PM7_Chemical_Potential_ev -4.244

PM7_Electronigativity_ev 4.244

PM7_Back_Donation_Energy_ev -0.6865

PM7_Electrophilicity_ev 3.2795950473415876

OPENEYE_Name [(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-bis(azaniumyl)-3,5,6-trihydroxy-cyclohexyl] phosphate

SMILES C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-])[NH3+])O)[NH3+]

Canonical_SMILES O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1[NH3+])O)[NH3+]

InChI 1/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/f/h7-8H

InChI_3D 1S/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/p+2/t1-,2+,3-,4+,5-,6-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,10,11,12,9,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:31cCCCCCCN+N+OOOOO-O-OPHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;;s3;s4;s6;;;s5;d9s13s14s15;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;s12;s7;s8;/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;2.1639,5.0215,0;1.1236,-1.3417,0;-2.5903,1.1954,0;-1.1275,3.3488,0;2.7566,3.7374,0;.8799,4.4288,0;1.4725,3.1448,0;1.8182,4.0831,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.6776,.3072,0;3.0837,.8861,0;.9521,-1.8113,0;-2.9125,1.5778,0;-.9574,3.8189,0;-1.933,-.978,0;2.5049,1.2922,0;

Duplicates ChEBI9278_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9278_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9278_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9278_p7.sdf

Formula	C₆H₁₅N₂O₇P
MW	258.17
InChIKey	UGKIWJFUWGWWEX-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-6.3
logP	-5.2184
PSA	192.54
MR	52.3297
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.3282
PM7_Total_Energy_ev	-3553.32437
PM7_Electronic_Energy_ev	-21801.34925
PM7_Dipole_Debye	27.77884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.99
PM7_LUMO_Energy_ev	-1.498
PM7_COSMO_Area_square_ang	229.29
PM7_COSMO_Volue_cubic_ang	257.9
PM7_Electron_Affinity_ev	1.498
PM7_Ionization_Energy_ev	6.99
PM7_Energy_Gap_ev	5.492
PM7_Global_Hardness_ev	2.746
PM7_Global_Softness_ev	0.3641660597232338
PM7_Chemical_Potential_ev	-4.244
PM7_Electronigativity_ev	4.244
PM7_Back_Donation_Energy_ev	-0.6865
PM7_Electrophilicity_ev	3.2795950473415876
OPENEYE_Name	[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-bis(azaniumyl)-3,5,6-trihydroxy-cyclohexyl] phosphate
SMILES	C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-])[NH3+])O)[NH3+]
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1[NH3+])O)[NH3+]
InChI	1/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/f/h7-8H
InChI_3D	1S/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/p+2/t1-,2+,3-,4+,5-,6-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,10,11,12,9,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:31cCCCCCCN+N+OOOOO-O-OPHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;;s3;s4;s6;;;s5;d9s13s14s15;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;s12;s7;s8;/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;2.1639,5.0215,0;1.1236,-1.3417,0;-2.5903,1.1954,0;-1.1275,3.3488,0;2.7566,3.7374,0;.8799,4.4288,0;1.4725,3.1448,0;1.8182,4.0831,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.6776,.3072,0;3.0837,.8861,0;.9521,-1.8113,0;-2.9125,1.5778,0;-.9574,3.8189,0;-1.933,-.978,0;2.5049,1.2922,0;
Duplicates	ChEBI9278_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9278_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9278_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9278_p7.sdf