CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02657_p0 (2936)

Formula C₆H₁₄NO₈P

MW 259.15

InChIKey XHMJOUIAFHJHBW-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.94

logP -2.4377

PSA 172.51

MR 48.1919

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.01187

PM7_Total_Energy_ev -3653.3866

PM7_Electronic_Energy_ev -21361.17061

PM7_Dipole_Debye 2.95274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.148

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 238.28

PM7_COSMO_Volue_cubic_ang 261.13

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 10.148

PM7_Energy_Gap_ev 9.925

PM7_Global_Hardness_ev 4.9625

PM7_Global_Softness_ev 0.20151133501259447

PM7_Chemical_Potential_ev -5.1855

PM7_Electronigativity_ev 5.1855

PM7_Back_Donation_Energy_ev -1.240625

PM7_Electrophilicity_ev 2.7092604785894205

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

SMILES C1(C(C(C(OC1O)COP(=O)(O)O)O)O)N

Canonical_SMILES O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1N)O)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)/f/h11-12H

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)/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:6,4,1,3,2,5,7,11,10,12,13,14,8,15,9,16/E:(11,12)/rA:30cCCCCCCNOOOOOOOOPHHHHHHHHHHHHHH/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;s13;s14;/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;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;3.4866,4.9956,0;.8413,5.0473,0;

Duplicates DB02657_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02657_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02657_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02657_p0.sdf

Formula	C₆H₁₄NO₈P
MW	259.15
InChIKey	XHMJOUIAFHJHBW-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.94
logP	-2.4377
PSA	172.51
MR	48.1919
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.01187
PM7_Total_Energy_ev	-3653.3866
PM7_Electronic_Energy_ev	-21361.17061
PM7_Dipole_Debye	2.95274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.148
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	238.28
PM7_COSMO_Volue_cubic_ang	261.13
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	10.148
PM7_Energy_Gap_ev	9.925
PM7_Global_Hardness_ev	4.9625
PM7_Global_Softness_ev	0.20151133501259447
PM7_Chemical_Potential_ev	-5.1855
PM7_Electronigativity_ev	5.1855
PM7_Back_Donation_Energy_ev	-1.240625
PM7_Electrophilicity_ev	2.7092604785894205
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-amino-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate
SMILES	C1(C(C(C(OC1O)COP(=O)(O)O)O)O)N
Canonical_SMILES	O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1N)O)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)/f/h11-12H
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)/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:6,4,1,3,2,5,7,11,10,12,13,14,8,15,9,16/E:(11,12)/rA:30cCCCCCCNOOOOOOOOPHHHHHHHHHHHHHH/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;s13;s14;/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;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;3.4866,4.9956,0;.8413,5.0473,0;
Duplicates	DB02657_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02657_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02657_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02657_p0.sdf