CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1088_p0 (253)

Formula C₆H₁₅N₂O₆P

MW 242.17

InChIKey UBXDUQZBZKTGSW-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 5

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 -330.56299

PM7_Total_Energy_ev -3262.50679

PM7_Electronic_Energy_ev -19142.15438

PM7_Dipole_Debye 2.27445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 230.58

PM7_COSMO_Volue_cubic_ang 256.31

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 9.231

PM7_Global_Hardness_ev 4.6155

PM7_Global_Softness_ev 0.2166612501354133

PM7_Chemical_Potential_ev -5.2495

PM7_Electronigativity_ev 5.2495

PM7_Back_Donation_Energy_ev -1.153875

PM7_Electrophilicity_ev 2.985294144729715

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

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

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

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/h11-12H

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)/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:1,2,3,4,6,5,7,8,10,11,12,13,9,14,15/E:(11,12)/rA:30cCCCCCCNNOOOOOOPHHHHHHHHHHHHHHH/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;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;2.1639,5.0215,0;-2.5903,1.1954,0;-1.1275,3.3488,0;.8799,4.4288,0;2.7566,3.7374,0;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;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.9122,.4164,0;2.7627,1.2694,0;-2.9125,1.5778,0;-.9574,3.8189,0;.795,4.9216,0;2.8414,3.2447,0;

Duplicates ChEBI1088_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1088_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1088_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1088_p0.sdf

Formula	C₆H₁₅N₂O₆P
MW	242.17
InChIKey	UBXDUQZBZKTGSW-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	5
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	-330.56299
PM7_Total_Energy_ev	-3262.50679
PM7_Electronic_Energy_ev	-19142.15438
PM7_Dipole_Debye	2.27445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	230.58
PM7_COSMO_Volue_cubic_ang	256.31
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	9.231
PM7_Global_Hardness_ev	4.6155
PM7_Global_Softness_ev	0.2166612501354133
PM7_Chemical_Potential_ev	-5.2495
PM7_Electronigativity_ev	5.2495
PM7_Back_Donation_Energy_ev	-1.153875
PM7_Electrophilicity_ev	2.985294144729715
OPENEYE_Name	[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2,3-dihydroxy-cyclohexyl] dihydrogen phosphate
SMILES	C1C(C(C(C(C1N)OP(=O)(O)O)O)O)N
Canonical_SMILES	N[C@H]1C[C@@H](N)[C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)O
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/h11-12H
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)/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:1,2,3,4,6,5,7,8,10,11,12,13,9,14,15/E:(11,12)/rA:30cCCCCCCNNOOOOOOPHHHHHHHHHHHHHHH/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;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;2.1639,5.0215,0;-2.5903,1.1954,0;-1.1275,3.3488,0;.8799,4.4288,0;2.7566,3.7374,0;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;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.9122,.4164,0;2.7627,1.2694,0;-2.9125,1.5778,0;-.9574,3.8189,0;.795,4.9216,0;2.8414,3.2447,0;
Duplicates	ChEBI1088_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1088_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1088_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1088_p0.sdf