CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02445_p0 (2715)

Formula C₆H₁₆NO₈P

MW 261.17

InChIKey LBNVXZROMBUNNQ-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.88

logP -2.8017

PSA 183.51

MR 50.3827

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.39833

PM7_Total_Energy_ev -3680.17108

PM7_Electronic_Energy_ev -20837.72701

PM7_Dipole_Debye 5.58706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.136

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 261.84

PM7_COSMO_Volue_cubic_ang 279.22

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 10.136

PM7_Energy_Gap_ev 9.644

PM7_Global_Hardness_ev 4.822

PM7_Global_Softness_ev 0.20738282870178348

PM7_Chemical_Potential_ev -5.314

PM7_Electronigativity_ev 5.314

PM7_Back_Donation_Energy_ev -1.2055

PM7_Electrophilicity_ev 2.9280999585234344

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-5-amino-2,3,4,6-tetrahydroxy-hexyl] dihydrogen phosphate

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

Canonical_SMILES OC[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N

InChI 1/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,14,15,16/E:(12,13,14)/F:1,2,3,4,5,6,7,9,10,11,12,13,14,8,15,16/E:(12,13)/rA:32cCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;;s1;s4;s5;s6;;;s2;d8s13s14s15;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;s13;s14;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;1,1,0;8,0,0;-1,0,0;4,-1,0;2,-1,0;3,1,0;7,-1,0;7,1,0;6,0,0;7,0,0;0,-.5,0;0,.5,0;5,.5,0;5,-.5,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;1.433,1.25,0;.567,1.25,0;-1.25,-.433,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;7.433,-1.25,0;6.567,1.25,0;

Duplicates DB02445_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02445_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02445_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02445_p0.sdf

Formula	C₆H₁₆NO₈P
MW	261.17
InChIKey	LBNVXZROMBUNNQ-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.88
logP	-2.8017
PSA	183.51
MR	50.3827
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.39833
PM7_Total_Energy_ev	-3680.17108
PM7_Electronic_Energy_ev	-20837.72701
PM7_Dipole_Debye	5.58706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.136
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	261.84
PM7_COSMO_Volue_cubic_ang	279.22
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	10.136
PM7_Energy_Gap_ev	9.644
PM7_Global_Hardness_ev	4.822
PM7_Global_Softness_ev	0.20738282870178348
PM7_Chemical_Potential_ev	-5.314
PM7_Electronigativity_ev	5.314
PM7_Back_Donation_Energy_ev	-1.2055
PM7_Electrophilicity_ev	2.9280999585234344
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-amino-2,3,4,6-tetrahydroxy-hexyl] dihydrogen phosphate
SMILES	C(C(C(C(C(COP(=O)(O)O)O)O)O)N)O
Canonical_SMILES	OC[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N
InChI	1/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,14,15,16/E:(12,13,14)/F:1,2,3,4,5,6,7,9,10,11,12,13,14,8,15,16/E:(12,13)/rA:32cCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;;s1;s4;s5;s6;;;s2;d8s13s14s15;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;s13;s14;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;1,1,0;8,0,0;-1,0,0;4,-1,0;2,-1,0;3,1,0;7,-1,0;7,1,0;6,0,0;7,0,0;0,-.5,0;0,.5,0;5,.5,0;5,-.5,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;1.433,1.25,0;.567,1.25,0;-1.25,-.433,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;7.433,-1.25,0;6.567,1.25,0;
Duplicates	DB02445_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02445_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02445_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02445_p0.sdf