CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03111_p7 (3394)

Formula C₆H₁₃NO₈P

MW 258.14

InChIKey YMJBYRVFGYXULK-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 -4.93

logP -3.8548

PSA 174.13

MR 49.4496

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.70054

PM7_Total_Energy_ev -3640.2072

PM7_Electronic_Energy_ev -21634.45202

PM7_Dipole_Debye 11.75587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.785

PM7_LUMO_Energy_ev 4.215

PM7_COSMO_Area_square_ang 224.87

PM7_COSMO_Volue_cubic_ang 248.13

PM7_Electron_Affinity_ev -4.215

PM7_Ionization_Energy_ev 4.785

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -0.285

PM7_Electronigativity_ev 0.285

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 0.009025

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

SMILES C1(C(C(C(OC1OP(=O)([O-])[O-])CO)O)O)[NH3+]

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

InChI 1/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(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(10)4(9)2(1-8)14-6(3)15-16(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:6,4,1,3,2,5,7,12,11,10,8,13,14,9,15,16/E:(11,12,13)/F:m/E:m/rA:29cCCCCCCN+OOOOOO-O-OPHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;;s4s5;s2;s3;s6;;;s5;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;-4.5592,.8443,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-3.7504,2.0043,0;-3.3992,.0354,0;-2.5903,1.1954,0;-3.5748,1.0198,0;-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;1.4983,4.4674,0;-1.933,-.978,0;

Duplicates DB03111_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03111_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03111_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03111_p7.sdf

Formula	C₆H₁₃NO₈P
MW	258.14
InChIKey	YMJBYRVFGYXULK-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	-4.93
logP	-3.8548
PSA	174.13
MR	49.4496
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.70054
PM7_Total_Energy_ev	-3640.2072
PM7_Electronic_Energy_ev	-21634.45202
PM7_Dipole_Debye	11.75587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.785
PM7_LUMO_Energy_ev	4.215
PM7_COSMO_Area_square_ang	224.87
PM7_COSMO_Volue_cubic_ang	248.13
PM7_Electron_Affinity_ev	-4.215
PM7_Ionization_Energy_ev	4.785
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-0.285
PM7_Electronigativity_ev	0.285
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	0.009025
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] phosphate
SMILES	C1(C(C(C(OC1OP(=O)([O-])[O-])CO)O)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(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(10)4(9)2(1-8)14-6(3)15-16(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:6,4,1,3,2,5,7,12,11,10,8,13,14,9,15,16/E:(11,12,13)/F:m/E:m/rA:29cCCCCCCN+OOOOOO-O-OPHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;;s4s5;s2;s3;s6;;;s5;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;-4.5592,.8443,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-3.7504,2.0043,0;-3.3992,.0354,0;-2.5903,1.1954,0;-3.5748,1.0198,0;-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;1.4983,4.4674,0;-1.933,-.978,0;
Duplicates	DB03111_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03111_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03111_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03111_p7.sdf