CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1088_p7 (254)

Formula C₆H₁₅N₂O₆P

MW 242.17

InChIKey UBXDUQZBZKTGSW-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.94

logP -4.1892

PSA 172.31

MR 51.1679

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.62282

PM7_Total_Energy_ev -3257.98126

PM7_Electronic_Energy_ev -19527.4315

PM7_Dipole_Debye 29.88721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.827

PM7_LUMO_Energy_ev -1.585

PM7_COSMO_Area_square_ang 221.6

PM7_COSMO_Volue_cubic_ang 245.5

PM7_Electron_Affinity_ev 1.585

PM7_Ionization_Energy_ev 6.827

PM7_Energy_Gap_ev 5.242

PM7_Global_Hardness_ev 2.621

PM7_Global_Softness_ev 0.38153376573826786

PM7_Chemical_Potential_ev -4.206

PM7_Electronigativity_ev 4.206

PM7_Back_Donation_Energy_ev -0.65525

PM7_Electrophilicity_ev 3.37474933231591

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

SMILES C1C(C(C(C(C1[NH3+])OP(=O)([O-])[O-])O)O)[NH3+]

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

InChI 1/C6H15N2O6P/c7-2-1-3(8)6(5(10)4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/f/h7-8H

InChI_3D 1S/C6H15N2O6P/c7-2-1-3(8)6(5(10)4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/p+2/t2-,3+,4+,5-,6-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,10,11,9,12,13,14,15/E:(11,12,13)/F:m/E:m/rA:30cCCCCCCN+N+OOOO-O-OPHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;;s4;s6;;;s5;d9s12s13s14;s1;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;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;-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;.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;-.9927,-1.3182,0;-1.633,-1.6183,0;2.6776,.3072,0;3.0837,.8861,0;-2.9125,1.5778,0;-.9574,3.8189,0;-1.933,-.978,0;2.5049,1.2922,0;

Duplicates ChEBI1088_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1088_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1088_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1088_p7.sdf

Formula	C₆H₁₅N₂O₆P
MW	242.17
InChIKey	UBXDUQZBZKTGSW-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.94
logP	-4.1892
PSA	172.31
MR	51.1679
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.62282
PM7_Total_Energy_ev	-3257.98126
PM7_Electronic_Energy_ev	-19527.4315
PM7_Dipole_Debye	29.88721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.827
PM7_LUMO_Energy_ev	-1.585
PM7_COSMO_Area_square_ang	221.6
PM7_COSMO_Volue_cubic_ang	245.5
PM7_Electron_Affinity_ev	1.585
PM7_Ionization_Energy_ev	6.827
PM7_Energy_Gap_ev	5.242
PM7_Global_Hardness_ev	2.621
PM7_Global_Softness_ev	0.38153376573826786
PM7_Chemical_Potential_ev	-4.206
PM7_Electronigativity_ev	4.206
PM7_Back_Donation_Energy_ev	-0.65525
PM7_Electrophilicity_ev	3.37474933231591
OPENEYE_Name	[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-bis(azaniumyl)-2,3-dihydroxy-cyclohexyl] phosphate
SMILES	C1C(C(C(C(C1[NH3+])OP(=O)([O-])[O-])O)O)[NH3+]
Canonical_SMILES	O[C@H]1[C@H](OP(=O)(O)O)[C@@H]([NH3+])C[C@H]([C@@H]1O)[NH3+]
InChI	1/C6H15N2O6P/c7-2-1-3(8)6(5(10)4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/f/h7-8H
InChI_3D	1S/C6H15N2O6P/c7-2-1-3(8)6(5(10)4(2)9)14-15(11,12)13/h2-6,9-10H,1,7-8H2,(H2,11,12,13)/p+2/t2-,3+,4+,5-,6-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,10,11,9,12,13,14,15/E:(11,12,13)/F:m/E:m/rA:30cCCCCCCN+N+OOOO-O-OPHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;;s4;s6;;;s5;d9s12s13s14;s1;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s11;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;-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;.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;-.9927,-1.3182,0;-1.633,-1.6183,0;2.6776,.3072,0;3.0837,.8861,0;-2.9125,1.5778,0;-.9574,3.8189,0;-1.933,-.978,0;2.5049,1.2922,0;
Duplicates	ChEBI1088_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1088_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1088_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1088_p7.sdf