CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04013 (4310)

Formula C₉H₁₆N₂O₈

MW 280.23

InChIKey ZQTAMPRAONLFQI-XGEAKUCANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.02

logP -2.911

PSA 171.57

MR 56.4163

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.04736

PM7_Total_Energy_ev -4056.80208

PM7_Electronic_Energy_ev -27369.51944

PM7_Dipole_Debye 3.83302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.347

PM7_LUMO_Energy_ev -0.102

PM7_COSMO_Area_square_ang 266.2

PM7_COSMO_Volue_cubic_ang 301.08

PM7_Electron_Affinity_ev 0.102

PM7_Ionization_Energy_ev 10.347

PM7_Energy_Gap_ev 10.245

PM7_Global_Hardness_ev 5.1225

PM7_Global_Softness_ev 0.19521717911176184

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -1.280625

PM7_Electrophilicity_ev 2.664265519765739

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

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

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

InChI 1/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/f/h11H,10H2

InChI_3D 1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m1/s1

AuxInfo 1/1/N:8,9,6,4,3,5,1,2,7,10,11,18,16,15,17,12,13,19,14/F:m/rA:35cCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;;s6;s1;s2s7;d1;d2;s6s7;s3;s4;s5;s9;s2s8;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;4.5592,.8443,0;-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;3.9149,.0795,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;4.9416,.5221,0;4.1769,1.1664,0;4.8814,1.2266,0;-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 DB04013

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04013.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04013.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04013.sdf

Formula	C₉H₁₆N₂O₈
MW	280.23
InChIKey	ZQTAMPRAONLFQI-XGEAKUCANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.02
logP	-2.911
PSA	171.57
MR	56.4163
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.04736
PM7_Total_Energy_ev	-4056.80208
PM7_Electronic_Energy_ev	-27369.51944
PM7_Dipole_Debye	3.83302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.347
PM7_LUMO_Energy_ev	-0.102
PM7_COSMO_Area_square_ang	266.2
PM7_COSMO_Volue_cubic_ang	301.08
PM7_Electron_Affinity_ev	0.102
PM7_Ionization_Energy_ev	10.347
PM7_Energy_Gap_ev	10.245
PM7_Global_Hardness_ev	5.1225
PM7_Global_Softness_ev	0.19521717911176184
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-1.280625
PM7_Electrophilicity_ev	2.664265519765739
OPENEYE_Name	methyl ~{N}-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]carbamate
SMILES	C(=O)(C1(C(C(C(C(O1)CO)O)O)O)NC(=O)OC)N
Canonical_SMILES	OC[C@H]1O[C@](NC(=O)OC)(C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/f/h11H,10H2
InChI_3D	1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m1/s1
AuxInfo	1/1/N:8,9,6,4,3,5,1,2,7,10,11,18,16,15,17,12,13,19,14/F:m/rA:35cCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;;s6;s1;s2s7;d1;d2;s6s7;s3;s4;s5;s9;s2s8;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;4.5592,.8443,0;-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;3.9149,.0795,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;4.9416,.5221,0;4.1769,1.1664,0;4.8814,1.2266,0;-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	DB04013
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04013.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04013.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04013.sdf