CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17928_p0 (6718)

Formula C₆H₁₄NO₈P

MW 259.15

InChIKey AYESCHMRXGYEFV-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.64

logP -3.0509

PSA 183.51

MR 48.2687

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -412.96779

PM7_Total_Energy_ev -3653.20555

PM7_Electronic_Energy_ev -21445.90003

PM7_Dipole_Debye 4.69881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.813

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 235.2

PM7_COSMO_Volue_cubic_ang 261.2

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.813

PM7_Energy_Gap_ev 9.279

PM7_Global_Hardness_ev 4.6395

PM7_Global_Softness_ev 0.21554046772281496

PM7_Chemical_Potential_ev -5.1735

PM7_Electronigativity_ev 5.1735

PM7_Back_Donation_Energy_ev -1.159875

PM7_Electrophilicity_ev 2.8844813288069835

OPENEYE_Name [(2~{R},3~{S},5~{R},6~{S})-4-amino-2,3,5,6-tetrahydroxy-cyclohexyl] dihydrogen phosphate

SMILES C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)N

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

InChI 1/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/t1-,2-,3+,4+,5-,6-

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,14,15,16/E:(2,3)(4,5)(8,9)(10,11)(12,13,14)/F:1,2,3,4,5,6,7,9,10,11,12,13,14,8,15,16/E:(2,3)(4,5)(8,9)(10,11)(12,13)/rA:30cCCCCCCNOOOOOOOOPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;;s2;s3;s4;s5;;;s6;d8s13s14s15;s1;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-1.4629,-1.1481,0;2.5912,.7997,0;-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;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.6161,-1.2553,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-3.0068,3.6393,0;-.5368,4.5877,0;

Duplicates ChEBI17928_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17928_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17928_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17928_p0.sdf

Formula	C₆H₁₄NO₈P
MW	259.15
InChIKey	AYESCHMRXGYEFV-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.64
logP	-3.0509
PSA	183.51
MR	48.2687
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-412.96779
PM7_Total_Energy_ev	-3653.20555
PM7_Electronic_Energy_ev	-21445.90003
PM7_Dipole_Debye	4.69881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.813
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	235.2
PM7_COSMO_Volue_cubic_ang	261.2
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.813
PM7_Energy_Gap_ev	9.279
PM7_Global_Hardness_ev	4.6395
PM7_Global_Softness_ev	0.21554046772281496
PM7_Chemical_Potential_ev	-5.1735
PM7_Electronigativity_ev	5.1735
PM7_Back_Donation_Energy_ev	-1.159875
PM7_Electrophilicity_ev	2.8844813288069835
OPENEYE_Name	[(2~{R},3~{S},5~{R},6~{S})-4-amino-2,3,5,6-tetrahydroxy-cyclohexyl] dihydrogen phosphate
SMILES	C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)N
Canonical_SMILES	O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@H]1O)N)O
InChI	1/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/t1-,2-,3+,4+,5-,6-
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,14,15,16/E:(2,3)(4,5)(8,9)(10,11)(12,13,14)/F:1,2,3,4,5,6,7,9,10,11,12,13,14,8,15,16/E:(2,3)(4,5)(8,9)(10,11)(12,13)/rA:30cCCCCCCNOOOOOOOOPHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;;s2;s3;s4;s5;;;s6;d8s13s14s15;s1;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-1.4629,-1.1481,0;2.5912,.7997,0;-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;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.6161,-1.2553,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-3.0068,3.6393,0;-.5368,4.5877,0;
Duplicates	ChEBI17928_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17928_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17928_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17928_p0.sdf