CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16704 (13080)

Formula C₈H₁₁N₃O₆S

MW 277.25

InChIKey BISPBXFUKNXOQY-JPLXFSRONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3

logP 0.2977

PSA 138.62

MR 64.6072

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.40881

PM7_Total_Energy_ev -3635.9928

PM7_Electronic_Energy_ev -23130.47694

PM7_Dipole_Debye 5.45032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.163

PM7_LUMO_Energy_ev -1.609

PM7_COSMO_Area_square_ang 248.33

PM7_COSMO_Volue_cubic_ang 274.46

PM7_Electron_Affinity_ev 1.609

PM7_Ionization_Energy_ev 10.163

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -5.886

PM7_Electronigativity_ev 5.886

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 4.050151508066402

OPENEYE_Name [(2~{S},5~{R})-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate

SMILES C1=C(C(N2C(=O)N(C1C2)OS(=O)(=O)O)C(=O)N)C

Canonical_SMILES NC(=O)[C@@H]1C(=C[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C

InChI 1/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/f/h14H,9H2

InChI_3D 1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/t5-,6+/m1/s1

AuxInfo 1/1/N:8,1,5,2,6,7,4,3,11,9,10,13,12,14,15,16,17,18/E:(14,15,16)/F:8,1,5,2,6,7,4,3,11,9,10,13,12,16,14,15,17,18/E:(15,16)/CRV:18.6/rA:29cCCCCCCCCNNNOOOOOOSHHHHHHHHHHH/rB:d1;;;;s1s5;s2s4;s2;s3s5s7;s3s6;s4;d3;d4;;;;s10;d14d15s16s17;s1;s5;s5;s6;s7;s8;s8;s8;s11;s11;s16;/rC:-.5,-.866,0;;-2.4504,.51,0;-.8023,2.5953,0;-.9053,-.0567,0;-1.5056,-.866,0;-.5,.8716,0;1,-.0014,0;-1.5056,.8716,0;-2.4554,-.4956,0;-1.7417,2.9382,0;-3.2728,1.0789,0;-.0357,3.2374,0;-2.8321,-2.4034,0;-4.8267,-2.55,0;-3.756,-3.474,0;-3.9027,-1.4794,0;-3.8294,-2.4767,0;-.25,-1.299,0;-.5208,.2629,0;-.5421,-.4003,0;-1.598,-1.3574,0;-.0298,1.0417,0;1.0007,.4986,0;1.5,-.0021,0;.9993,-.5014,0;-2.125,2.6171,0;-1.828,3.4307,0;-3.3059,-3.6916,0;

Duplicates DB16704

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16704.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16704.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16704.sdf

Formula	C₈H₁₁N₃O₆S
MW	277.25
InChIKey	BISPBXFUKNXOQY-JPLXFSRONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3
logP	0.2977
PSA	138.62
MR	64.6072
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.40881
PM7_Total_Energy_ev	-3635.9928
PM7_Electronic_Energy_ev	-23130.47694
PM7_Dipole_Debye	5.45032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.163
PM7_LUMO_Energy_ev	-1.609
PM7_COSMO_Area_square_ang	248.33
PM7_COSMO_Volue_cubic_ang	274.46
PM7_Electron_Affinity_ev	1.609
PM7_Ionization_Energy_ev	10.163
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-5.886
PM7_Electronigativity_ev	5.886
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	4.050151508066402
OPENEYE_Name	[(2~{S},5~{R})-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
SMILES	C1=C(C(N2C(=O)N(C1C2)OS(=O)(=O)O)C(=O)N)C
Canonical_SMILES	NC(=O)[C@@H]1C(=C[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C
InChI	1/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/f/h14H,9H2
InChI_3D	1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/t5-,6+/m1/s1
AuxInfo	1/1/N:8,1,5,2,6,7,4,3,11,9,10,13,12,14,15,16,17,18/E:(14,15,16)/F:8,1,5,2,6,7,4,3,11,9,10,13,12,16,14,15,17,18/E:(15,16)/CRV:18.6/rA:29cCCCCCCCCNNNOOOOOOSHHHHHHHHHHH/rB:d1;;;;s1s5;s2s4;s2;s3s5s7;s3s6;s4;d3;d4;;;;s10;d14d15s16s17;s1;s5;s5;s6;s7;s8;s8;s8;s11;s11;s16;/rC:-.5,-.866,0;;-2.4504,.51,0;-.8023,2.5953,0;-.9053,-.0567,0;-1.5056,-.866,0;-.5,.8716,0;1,-.0014,0;-1.5056,.8716,0;-2.4554,-.4956,0;-1.7417,2.9382,0;-3.2728,1.0789,0;-.0357,3.2374,0;-2.8321,-2.4034,0;-4.8267,-2.55,0;-3.756,-3.474,0;-3.9027,-1.4794,0;-3.8294,-2.4767,0;-.25,-1.299,0;-.5208,.2629,0;-.5421,-.4003,0;-1.598,-1.3574,0;-.0298,1.0417,0;1.0007,.4986,0;1.5,-.0021,0;.9993,-.5014,0;-2.125,2.6171,0;-1.828,3.4307,0;-3.3059,-3.6916,0;
Duplicates	DB16704
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16704.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16704.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16704.sdf