CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02700_p0 (2977)

Formula C₆H₁₃NO₄

MW 163.17

InChIKey SNDZDGQLFKEBLF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.12

logP -1.5255

PSA 95.94

MR 36.1198

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.06498

PM7_Total_Energy_ev -2279.92919

PM7_Electronic_Energy_ev -12034.43518

PM7_Dipole_Debye 2.97343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev 1.603

PM7_COSMO_Area_square_ang 184.72

PM7_COSMO_Volue_cubic_ang 191.71

PM7_Electron_Affinity_ev -1.603

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 11.513

PM7_Global_Hardness_ev 5.7565

PM7_Global_Softness_ev 0.17371666811430556

PM7_Chemical_Potential_ev -4.1535

PM7_Electronigativity_ev 4.1535

PM7_Back_Donation_Energy_ev -1.439125

PM7_Electrophilicity_ev 1.4984419569182663

OPENEYE_Name (2~{S},3~{R},5~{S},6~{R})-3-amino-6-(hydroxymethyl)tetrahydropyran-2,5-diol

SMILES C1C(C(OC(C1O)CO)O)N

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H](C[C@@H]1O)N

InChI 1/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2

InChI_3D 1S/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/t3-,4+,5-,6+/m1/s1

AuxInfo 1/0/N:1,6,2,3,4,5,7,11,9,10,8/rA:24cCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s2;s4s5;s3;s5;s6;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s9;s10;s11;/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;0,2.0104,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;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;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;

Duplicates DB02700_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02700_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02700_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02700_p0.sdf

Formula	C₆H₁₃NO₄
MW	163.17
InChIKey	SNDZDGQLFKEBLF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.12
logP	-1.5255
PSA	95.94
MR	36.1198
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.06498
PM7_Total_Energy_ev	-2279.92919
PM7_Electronic_Energy_ev	-12034.43518
PM7_Dipole_Debye	2.97343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	1.603
PM7_COSMO_Area_square_ang	184.72
PM7_COSMO_Volue_cubic_ang	191.71
PM7_Electron_Affinity_ev	-1.603
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	11.513
PM7_Global_Hardness_ev	5.7565
PM7_Global_Softness_ev	0.17371666811430556
PM7_Chemical_Potential_ev	-4.1535
PM7_Electronigativity_ev	4.1535
PM7_Back_Donation_Energy_ev	-1.439125
PM7_Electrophilicity_ev	1.4984419569182663
OPENEYE_Name	(2~{S},3~{R},5~{S},6~{R})-3-amino-6-(hydroxymethyl)tetrahydropyran-2,5-diol
SMILES	C1C(C(OC(C1O)CO)O)N
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H](C[C@@H]1O)N
InChI	1/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2
InChI_3D	1S/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/t3-,4+,5-,6+/m1/s1
AuxInfo	1/0/N:1,6,2,3,4,5,7,11,9,10,8/rA:24cCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s2;s4s5;s3;s5;s6;s1;s1;s2;s3;s4;s5;s6;s6;s7;s7;s9;s10;s11;/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;0,2.0104,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;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;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;
Duplicates	DB02700_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02700_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02700_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02700_p0.sdf