CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02719 (2993)

Formula C₇H₁₃NO₇

MW 223.18

InChIKey DTZYCNDAJQDPQC-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.23

logP -3.6656

PSA 153.47

MR 43.4884

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.15872

PM7_Total_Energy_ev -3289.08241

PM7_Electronic_Energy_ev -19401.60938

PM7_Dipole_Debye 2.02918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.599

PM7_LUMO_Energy_ev 0.301

PM7_COSMO_Area_square_ang 215.83

PM7_COSMO_Volue_cubic_ang 236.37

PM7_Electron_Affinity_ev -0.301

PM7_Ionization_Energy_ev 10.599

PM7_Energy_Gap_ev 10.9

PM7_Global_Hardness_ev 5.45

PM7_Global_Softness_ev 0.1834862385321101

PM7_Chemical_Potential_ev -5.149

PM7_Electronigativity_ev 5.149

PM7_Back_Donation_Energy_ev -1.3625

PM7_Electrophilicity_ev 2.432312018348624

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)tetrahydropyran-2-carboxamide

SMILES C(=O)(C1(C(C(C(C(O1)CO)O)O)O)O)N

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

InChI 1/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/f/h8H2

InChI_3D 1S/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5-,7-/m1/s1

AuxInfo 1/1/N:7,5,3,2,4,1,6,8,15,12,11,13,9,14,10/F:m/rA:28cCCCCCCCNOOOOOOOHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s1;d1;s5s6;s2;s3;s4;s6;s7;s2;s3;s4;s5;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;.5734,3.2096,0;2.1987,2.6108,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;2.5903,1.1954,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7463,3.6788,0;.0807,3.1247,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;2.9125,1.5778,0;-2.311,4.168,0;

Duplicates DB02719

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02719.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02719.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02719.sdf

Formula	C₇H₁₃NO₇
MW	223.18
InChIKey	DTZYCNDAJQDPQC-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.23
logP	-3.6656
PSA	153.47
MR	43.4884
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.15872
PM7_Total_Energy_ev	-3289.08241
PM7_Electronic_Energy_ev	-19401.60938
PM7_Dipole_Debye	2.02918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.599
PM7_LUMO_Energy_ev	0.301
PM7_COSMO_Area_square_ang	215.83
PM7_COSMO_Volue_cubic_ang	236.37
PM7_Electron_Affinity_ev	-0.301
PM7_Ionization_Energy_ev	10.599
PM7_Energy_Gap_ev	10.9
PM7_Global_Hardness_ev	5.45
PM7_Global_Softness_ev	0.1834862385321101
PM7_Chemical_Potential_ev	-5.149
PM7_Electronigativity_ev	5.149
PM7_Back_Donation_Energy_ev	-1.3625
PM7_Electrophilicity_ev	2.432312018348624
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)tetrahydropyran-2-carboxamide
SMILES	C(=O)(C1(C(C(C(C(O1)CO)O)O)O)O)N
Canonical_SMILES	OC[C@H]1O[C@@](O)(C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/f/h8H2
InChI_3D	1S/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5-,7-/m1/s1
AuxInfo	1/1/N:7,5,3,2,4,1,6,8,15,12,11,13,9,14,10/F:m/rA:28cCCCCCCCNOOOOOOOHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s1;d1;s5s6;s2;s3;s4;s6;s7;s2;s3;s4;s5;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;.5734,3.2096,0;2.1987,2.6108,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;2.5903,1.1954,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7463,3.6788,0;.0807,3.1247,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;2.9125,1.5778,0;-2.311,4.168,0;
Duplicates	DB02719
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02719.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02719.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02719.sdf