CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02720 (2994)

Formula C₇H₁₃NO₆

MW 207.18

InChIKey UKWLGCFJAVEFPE-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.98

logP -2.9856

PSA 133.24

MR 42.2886

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.32121

PM7_Total_Energy_ev -2993.82914

PM7_Electronic_Energy_ev -17264.64079

PM7_Dipole_Debye 3.58543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.52

PM7_LUMO_Energy_ev 0.428

PM7_COSMO_Area_square_ang 206.99

PM7_COSMO_Volue_cubic_ang 226.35

PM7_Electron_Affinity_ev -0.428

PM7_Ionization_Energy_ev 10.52

PM7_Energy_Gap_ev 10.948

PM7_Global_Hardness_ev 5.474

PM7_Global_Softness_ev 0.18268176835951772

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -1.3685

PM7_Electrophilicity_ev 2.325732188527585

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

SMILES C(=O)(C1C(C(C(C(O1)CO)O)O)O)N

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

InChI 1/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/f/h8H2

InChI_3D 1S/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5-,6+/m1/s1

AuxInfo 1/1/N:7,6,5,4,3,2,1,8,14,13,12,11,9,10/F:m/rA:27cCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s1;d1;s2s6;s3;s4;s5;s7;s2;s3;s4;s5;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-3.2346,1.9602,0;-2.9305,.2551,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.0645,2.4304,0;-3.7268,1.8724,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates DB02720

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02720.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02720.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02720.sdf

Formula	C₇H₁₃NO₆
MW	207.18
InChIKey	UKWLGCFJAVEFPE-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.98
logP	-2.9856
PSA	133.24
MR	42.2886
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.32121
PM7_Total_Energy_ev	-2993.82914
PM7_Electronic_Energy_ev	-17264.64079
PM7_Dipole_Debye	3.58543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.52
PM7_LUMO_Energy_ev	0.428
PM7_COSMO_Area_square_ang	206.99
PM7_COSMO_Volue_cubic_ang	226.35
PM7_Electron_Affinity_ev	-0.428
PM7_Ionization_Energy_ev	10.52
PM7_Energy_Gap_ev	10.948
PM7_Global_Hardness_ev	5.474
PM7_Global_Softness_ev	0.18268176835951772
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-1.3685
PM7_Electrophilicity_ev	2.325732188527585
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-carboxamide
SMILES	C(=O)(C1C(C(C(C(O1)CO)O)O)O)N
Canonical_SMILES	OC[C@H]1O[C@H](C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/f/h8H2
InChI_3D	1S/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5-,6+/m1/s1
AuxInfo	1/1/N:7,6,5,4,3,2,1,8,14,13,12,11,9,10/F:m/rA:27cCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s1;d1;s2s6;s3;s4;s5;s7;s2;s3;s4;s5;s6;s7;s7;s8;s8;s11;s12;s13;s14;/rC:-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-3.2346,1.9602,0;-2.9305,.2551,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.0645,2.4304,0;-3.7268,1.8724,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	DB02720
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02720.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02720.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02720.sdf