CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31748_s0_p7 (9743)

Formula C₆H₁₃NO₈P

MW 258.14

InChIKey FNLHPZUNSZDBLN-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 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.04

logP -3.8548

PSA 174.13

MR 49.4496

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.36523

PM7_Total_Energy_ev -3638.22091

PM7_Electronic_Energy_ev -21765.909

PM7_Dipole_Debye 16.65369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.177

PM7_LUMO_Energy_ev 3.786

PM7_COSMO_Area_square_ang 219.43

PM7_COSMO_Volue_cubic_ang 244.07

PM7_Electron_Affinity_ev -3.786

PM7_Ionization_Energy_ev 4.177

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -0.1955

PM7_Electronigativity_ev 0.1955

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 0.004799730001255808

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-4-azaniumyl-3,5,6-trihydroxy-tetrahydropyran-2-yl]methyl phosphate

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

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

InChI 1/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/fC6H13NO8P/h7H/q-1

InChI_3D 1S/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/p+1/t2-,3+,4-,5-,6-/m1/s1

AuxInfo 1/1/N:6,4,1,2,3,5,7,10,11,12,8,13,14,15,9,16/E:(11,12,13)/F:m/E:m/rA:29cCCCCCCN+OOOOOO-O-OPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;;s4s5;s2;s3;s5;;;s6;d8s13s14s15;s1;s2;s3;s4;s5;s6;s6;s7;s7;s10;s11;s12;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.1236,-1.3417,0;-2.5096,5.9598,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.2256,5.3672,0;-3.1023,4.6758,0;-1.8182,4.0831,0;-2.1639,5.0215,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7402,-1.6627,0;1.4446,-1.725,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;1.5069,-1.0206,0;

Duplicates ChEBI31748_s0_p7;ChEBI72748_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31748_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31748_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31748_s0_p7.sdf

Formula	C₆H₁₃NO₈P
MW	258.14
InChIKey	FNLHPZUNSZDBLN-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	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.04
logP	-3.8548
PSA	174.13
MR	49.4496
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.36523
PM7_Total_Energy_ev	-3638.22091
PM7_Electronic_Energy_ev	-21765.909
PM7_Dipole_Debye	16.65369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.177
PM7_LUMO_Energy_ev	3.786
PM7_COSMO_Area_square_ang	219.43
PM7_COSMO_Volue_cubic_ang	244.07
PM7_Electron_Affinity_ev	-3.786
PM7_Ionization_Energy_ev	4.177
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-0.1955
PM7_Electronigativity_ev	0.1955
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	0.004799730001255808
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-4-azaniumyl-3,5,6-trihydroxy-tetrahydropyran-2-yl]methyl phosphate
SMILES	C1(C(C(OC(C1O)O)COP(=O)([O-])[O-])O)[NH3+]
Canonical_SMILES	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]([C@H]1[NH3+])O)O
InChI	1/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/fC6H13NO8P/h7H/q-1
InChI_3D	1S/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/p+1/t2-,3+,4-,5-,6-/m1/s1
AuxInfo	1/1/N:6,4,1,2,3,5,7,10,11,12,8,13,14,15,9,16/E:(11,12,13)/F:m/E:m/rA:29cCCCCCCN+OOOOOO-O-OPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;;s4s5;s2;s3;s5;;;s6;d8s13s14s15;s1;s2;s3;s4;s5;s6;s6;s7;s7;s10;s11;s12;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.1236,-1.3417,0;-2.5096,5.9598,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.2256,5.3672,0;-3.1023,4.6758,0;-1.8182,4.0831,0;-2.1639,5.0215,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7402,-1.6627,0;1.4446,-1.725,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;1.5069,-1.0206,0;
Duplicates	ChEBI31748_s0_p7;ChEBI72748_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31748_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31748_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31748_s0_p7.sdf