CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17928_p7 (6719)

Formula C₆H₁₃NO₈P

MW 258.14

InChIKey AYESCHMRXGYEFV-TVQAOPCINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.97

logP -4.468

PSA 185.13

MR 49.5264

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.64257

PM7_Total_Energy_ev -3638.59018

PM7_Electronic_Energy_ev -21453.63726

PM7_Dipole_Debye 30.30187

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -3.234

PM7_LUMO_Energy_ev 1.569

PM7_COSMO_Area_square_ang 226.43

PM7_COSMO_Volue_cubic_ang 251.32

PM7_Electron_Affinity_ev -1.569

PM7_Ionization_Energy_ev 3.234

PM7_Energy_Gap_ev 4.803

PM7_Global_Hardness_ev 2.4015

PM7_Global_Softness_ev 0.41640641265875494

PM7_Chemical_Potential_ev -0.8325

PM7_Electronigativity_ev 0.8325

PM7_Back_Donation_Energy_ev -0.600375

PM7_Electrophilicity_ev 0.1442965334166146

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

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

Canonical_SMILES O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@H]1O)[NH3+])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)/p-1/fC6H13NO8P/h7H/q-1

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)/p+1/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:m/E:m/rA:29cCCCCCCN+OOOOOO-O-OPHHHHHHHHHHHHH/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;s7;/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;-1.007,4.7578,0;-2.5366,3.4692,0;-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;.7402,-1.6627,0;1.4446,-1.725,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.5069,-1.0206,0;

Duplicates ChEBI17928_p7;ChEBI58325

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17928_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17928_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17928_p7.sdf

Formula	C₆H₁₃NO₈P
MW	258.14
InChIKey	AYESCHMRXGYEFV-TVQAOPCINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.97
logP	-4.468
PSA	185.13
MR	49.5264
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.64257
PM7_Total_Energy_ev	-3638.59018
PM7_Electronic_Energy_ev	-21453.63726
PM7_Dipole_Debye	30.30187
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-3.234
PM7_LUMO_Energy_ev	1.569
PM7_COSMO_Area_square_ang	226.43
PM7_COSMO_Volue_cubic_ang	251.32
PM7_Electron_Affinity_ev	-1.569
PM7_Ionization_Energy_ev	3.234
PM7_Energy_Gap_ev	4.803
PM7_Global_Hardness_ev	2.4015
PM7_Global_Softness_ev	0.41640641265875494
PM7_Chemical_Potential_ev	-0.8325
PM7_Electronigativity_ev	0.8325
PM7_Back_Donation_Energy_ev	-0.600375
PM7_Electrophilicity_ev	0.1442965334166146
OPENEYE_Name	[(2~{R},3~{S},5~{R},6~{S})-4-azaniumyl-2,3,5,6-tetrahydroxy-cyclohexyl] phosphate
SMILES	C1(C(C(C(C(C1O)O)OP(=O)([O-])[O-])O)O)[NH3+]
Canonical_SMILES	O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@H]1O)[NH3+])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)/p-1/fC6H13NO8P/h7H/q-1
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)/p+1/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:m/E:m/rA:29cCCCCCCN+OOOOOO-O-OPHHHHHHHHHHHHH/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;s7;/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;-1.007,4.7578,0;-2.5366,3.4692,0;-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;.7402,-1.6627,0;1.4446,-1.725,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.5069,-1.0206,0;
Duplicates	ChEBI17928_p7;ChEBI58325
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17928_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17928_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17928_p7.sdf