CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03218 (3492)

Formula C₉H₁₆N₂O₇

MW 264.23

InChIKey UQKBNLXZEGBQAF-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.65

logP -2.5862

PSA 148.35

MR 55.3876

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.5891

PM7_Total_Energy_ev -3761.53507

PM7_Electronic_Energy_ev -23679.71413

PM7_Dipole_Debye 7.22656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.223

PM7_LUMO_Energy_ev 0.151

PM7_COSMO_Area_square_ang 269.36

PM7_COSMO_Volue_cubic_ang 285.94

PM7_Electron_Affinity_ev -0.151

PM7_Ionization_Energy_ev 10.223

PM7_Energy_Gap_ev 10.374

PM7_Global_Hardness_ev 5.187

PM7_Global_Softness_ev 0.192789666473877

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.29675

PM7_Electrophilicity_ev 2.4446978985926355

OPENEYE_Name ~{N}-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]carbamoyl]acetamide

SMILES C(=O)(C)NC(=O)NC1C(C(C(C(O1)CO)O)O)O

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

InChI 1/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/f/h10-11H

InChI_3D 1S/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5-,6+,7-,8-/m1/s1

AuxInfo 1/1/N:8,9,1,6,4,3,5,7,2,10,11,18,12,16,15,17,13,14/F:m/rA:34cCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1;s6;s1s2;s2s7;d1;d2;s6s7;s3;s4;s5;s9;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s15;s16;s17;s18;/rC:1.9046,4.3177,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2504,5.2561,0;-2.5903,1.1954,0;.9192,4.1479,0;1.2132,2.441,0;2.5444,3.5492,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.7812,5.4289,0;2.7195,5.0832,0;2.4232,5.7252,0;-2.5025,.7032,0;-2.6781,1.6877,0;.5993,4.5322,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates DB03218

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03218.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03218.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03218.sdf

Formula	C₉H₁₆N₂O₇
MW	264.23
InChIKey	UQKBNLXZEGBQAF-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.65
logP	-2.5862
PSA	148.35
MR	55.3876
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.5891
PM7_Total_Energy_ev	-3761.53507
PM7_Electronic_Energy_ev	-23679.71413
PM7_Dipole_Debye	7.22656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.223
PM7_LUMO_Energy_ev	0.151
PM7_COSMO_Area_square_ang	269.36
PM7_COSMO_Volue_cubic_ang	285.94
PM7_Electron_Affinity_ev	-0.151
PM7_Ionization_Energy_ev	10.223
PM7_Energy_Gap_ev	10.374
PM7_Global_Hardness_ev	5.187
PM7_Global_Softness_ev	0.192789666473877
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.29675
PM7_Electrophilicity_ev	2.4446978985926355
OPENEYE_Name	~{N}-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]carbamoyl]acetamide
SMILES	C(=O)(C)NC(=O)NC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](NC(=O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/f/h10-11H
InChI_3D	1S/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5-,6+,7-,8-/m1/s1
AuxInfo	1/1/N:8,9,1,6,4,3,5,7,2,10,11,18,12,16,15,17,13,14/F:m/rA:34cCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1;s6;s1s2;s2s7;d1;d2;s6s7;s3;s4;s5;s9;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s15;s16;s17;s18;/rC:1.9046,4.3177,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2504,5.2561,0;-2.5903,1.1954,0;.9192,4.1479,0;1.2132,2.441,0;2.5444,3.5492,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.7812,5.4289,0;2.7195,5.0832,0;2.4232,5.7252,0;-2.5025,.7032,0;-2.6781,1.6877,0;.5993,4.5322,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	DB03218
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03218.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03218.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03218.sdf