CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02657_p7 (2937)

Formula C₆H₁₃NO₈P

MW 258.14

InChIKey XHMJOUIAFHJHBW-TVQAOPCINA-M

Entry_Date 2023-09-01

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 -5.27

logP -3.8548

PSA 174.13

MR 49.4496

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.75977

PM7_Total_Energy_ev -3638.8923

PM7_Electronic_Energy_ev -22017.87964

PM7_Dipole_Debye 13.67719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.943

PM7_LUMO_Energy_ev 4.229

PM7_COSMO_Area_square_ang 218.45

PM7_COSMO_Volue_cubic_ang 249.37

PM7_Electron_Affinity_ev -4.229

PM7_Ionization_Energy_ev 3.943

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev 0.143

PM7_Electronigativity_ev -0.143

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 0.0025023250122369065

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

SMILES C1(C(C(C(OC1O)COP(=O)([O-])[O-])O)O)[NH3+]

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

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

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

AuxInfo 1/1/N:6,4,1,3,2,5,7,11,10,12,8,13,14,15,9,16/E:(11,12,13)/F:m/E:m/rA:29cCCCCCCN+OOOOOO-O-OPHHHHHHHHHHHHH/rB:s1;s2;s3;s1;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;-1.4629,-1.1481,0;2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;-1.933,-.978,0;

Duplicates DB02657_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02657_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02657_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02657_p7.sdf

Formula	C₆H₁₃NO₈P
MW	258.14
InChIKey	XHMJOUIAFHJHBW-TVQAOPCINA-M
Entry_Date	2023-09-01
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	-5.27
logP	-3.8548
PSA	174.13
MR	49.4496
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.75977
PM7_Total_Energy_ev	-3638.8923
PM7_Electronic_Energy_ev	-22017.87964
PM7_Dipole_Debye	13.67719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.943
PM7_LUMO_Energy_ev	4.229
PM7_COSMO_Area_square_ang	218.45
PM7_COSMO_Volue_cubic_ang	249.37
PM7_Electron_Affinity_ev	-4.229
PM7_Ionization_Energy_ev	3.943
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	0.143
PM7_Electronigativity_ev	-0.143
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	0.0025023250122369065
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-azaniumyl-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl phosphate
SMILES	C1(C(C(C(OC1O)COP(=O)([O-])[O-])O)O)[NH3+]
Canonical_SMILES	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H]([C@@H]([C@H]1O)[NH3+])O
InChI	1/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/fC6H13NO8P/h7H/q-1
InChI_3D	1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p+1/t2-,3-,4-,5-,6+/m1/s1
AuxInfo	1/1/N:6,4,1,3,2,5,7,11,10,12,8,13,14,15,9,16/E:(11,12,13)/F:m/E:m/rA:29cCCCCCCN+OOOOOO-O-OPHHHHHHHHHHHHH/rB:s1;s2;s3;s1;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;-1.4629,-1.1481,0;2.5096,5.9598,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;-1.933,-.978,0;
Duplicates	DB02657_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02657_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02657_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02657_p7.sdf