CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04544 (4850)

Formula C₉H₁₆N₂O₇

MW 264.23

InChIKey BUPVODXECQDZQR-XGEAKUCANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.21

logP -3.1309

PSA 162.34

MR 54.9423

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.83422

PM7_Total_Energy_ev -3761.57559

PM7_Electronic_Energy_ev -25103.67938

PM7_Dipole_Debye 4.52182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.217

PM7_LUMO_Energy_ev 0.317

PM7_COSMO_Area_square_ang 256.06

PM7_COSMO_Volue_cubic_ang 292.03

PM7_Electron_Affinity_ev -0.317

PM7_Ionization_Energy_ev 10.217

PM7_Energy_Gap_ev 10.534

PM7_Global_Hardness_ev 5.267

PM7_Global_Softness_ev 0.18986140117714068

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.31675

PM7_Electrophilicity_ev 2.326039491171445

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

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

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

InChI 1/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/f/h11H,10H2

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

AuxInfo 1/1/N:8,9,2,6,4,3,5,1,7,10,11,18,13,16,15,17,12,14/F:m/rA:34cCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2;s6;s1;s2s7;d1;d2;s6s7;s3;s4;s5;s9;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s15;s16;s17;s18;/rC:1.2132,2.441,0;2.9305,.2551,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9149,.0795,0;-1.4725,3.1448,0;.5734,3.2096,0;2.5903,1.1954,0;2.1987,2.6108,0;2.2862,-.5097,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;3.8272,-.4128,0;4.0027,.5717,0;4.4072,-.0083,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7463,3.6788,0;.0807,3.1247,0;2.9125,1.5778,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates DB04544

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04544.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04544.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04544.sdf

Formula	C₉H₁₆N₂O₇
MW	264.23
InChIKey	BUPVODXECQDZQR-XGEAKUCANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.21
logP	-3.1309
PSA	162.34
MR	54.9423
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.83422
PM7_Total_Energy_ev	-3761.57559
PM7_Electronic_Energy_ev	-25103.67938
PM7_Dipole_Debye	4.52182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.217
PM7_LUMO_Energy_ev	0.317
PM7_COSMO_Area_square_ang	256.06
PM7_COSMO_Volue_cubic_ang	292.03
PM7_Electron_Affinity_ev	-0.317
PM7_Ionization_Energy_ev	10.217
PM7_Energy_Gap_ev	10.534
PM7_Global_Hardness_ev	5.267
PM7_Global_Softness_ev	0.18986140117714068
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.31675
PM7_Electrophilicity_ev	2.326039491171445
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-carboxamide
SMILES	C(=O)(C1(C(C(C(C(O1)CO)O)O)O)NC(=O)C)N
Canonical_SMILES	OC[C@H]1O[C@](NC(=O)C)(C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/f/h11H,10H2
InChI_3D	1S/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5-,6+,7-,9+/m1/s1
AuxInfo	1/1/N:8,9,2,6,4,3,5,1,7,10,11,18,13,16,15,17,12,14/F:m/rA:34cCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2;s6;s1;s2s7;d1;d2;s6s7;s3;s4;s5;s9;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s15;s16;s17;s18;/rC:1.2132,2.441,0;2.9305,.2551,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9149,.0795,0;-1.4725,3.1448,0;.5734,3.2096,0;2.5903,1.1954,0;2.1987,2.6108,0;2.2862,-.5097,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;3.8272,-.4128,0;4.0027,.5717,0;4.4072,-.0083,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7463,3.6788,0;.0807,3.1247,0;2.9125,1.5778,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	DB04544
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04544.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04544.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04544.sdf