CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15353_p0 (12411)

Formula C₉H₁₆N₄O₇S

MW 324.31

InChIKey RSBPYSTVZQAADE-OLRROFMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.9

logP 0.0437

PSA 159.88

MR 73.7749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.00883

PM7_Total_Energy_ev -4306.39799

PM7_Electronic_Energy_ev -29536.69508

PM7_Dipole_Debye 6.43588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.086

PM7_LUMO_Energy_ev -1.586

PM7_COSMO_Area_square_ang 299.5

PM7_COSMO_Volue_cubic_ang 333.86

PM7_Electron_Affinity_ev 1.586

PM7_Ionization_Energy_ev 10.086

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -5.836

PM7_Electronigativity_ev 5.836

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 4.00692894117647

OPENEYE_Name [(2~{S},5~{R})-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

SMILES C1(=O)N2CC(N1OS(=O)(=O)O)CCC2C(=O)NOCCN

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

InChI 1/C9H16N4O7S/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18/h6-7H,1-5,10H2,(H,11,14)(H,16,17,18)/f/h11,16H

InChI_3D 1S/C9H16N4O7S/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18/h6-7H,1-5,10H2,(H,11,14)(H,16,17,18)/t6-,7+/m1/s1

AuxInfo 1/1/N:4,3,8,9,5,7,6,2,1,12,13,10,11,15,14,16,17,18,19,20,21/E:(16,17,18)/F:4,3,8,9,5,7,6,2,1,12,13,10,11,15,14,18,16,17,19,20,21/E:(17,18)/CRV:21.6/rA:37cCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHH/rB:;;s3;;s2s3;s4s5;;s8;s1s5s6;s1s7;s8;s2;d1;d2;;;;s9s13;s11;d16d17s18s20;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s12;s12;s13;s18;/rC:-2.4554,-.4956,0;1.1445,-1.4646,0;;-.5,.8716,0;-.9053,-.0567,0;-.5,-.866,0;-1.5056,.8716,0;2.6051,-4.761,0;2.4314,-3.7762,0;-1.5056,-.866,0;-2.4504,.51,0;2.7787,-5.7458,0;1.3181,-2.4494,0;-3.2824,-1.0578,0;1.9105,-.8218,0;-4.3657,.1738,0;-5.2213,1.9816,0;-5.6974,.6499,0;2.2578,-2.7914,0;-3.8897,1.5055,0;-4.7935,1.0777,0;.3836,.3207,0;.3827,-.3218,0;-.5864,1.3641,0;-.0298,1.0417,0;-.5208,.2629,0;-.5421,-.4003,0;-.5868,-1.3584,0;-1.5965,1.3633,0;2.1127,-4.8478,0;3.0975,-4.6742,0;2.9238,-3.6894,0;1.939,-3.863,0;2.3957,-6.0672,0;3.2485,-5.9168,0;.9351,-2.7707,0;-5.7381,.1515,0;

Duplicates DB15353_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15353_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15353_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15353_p0.sdf

Formula	C₉H₁₆N₄O₇S
MW	324.31
InChIKey	RSBPYSTVZQAADE-OLRROFMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.9
logP	0.0437
PSA	159.88
MR	73.7749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.00883
PM7_Total_Energy_ev	-4306.39799
PM7_Electronic_Energy_ev	-29536.69508
PM7_Dipole_Debye	6.43588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.086
PM7_LUMO_Energy_ev	-1.586
PM7_COSMO_Area_square_ang	299.5
PM7_COSMO_Volue_cubic_ang	333.86
PM7_Electron_Affinity_ev	1.586
PM7_Ionization_Energy_ev	10.086
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-5.836
PM7_Electronigativity_ev	5.836
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	4.00692894117647
OPENEYE_Name	[(2~{S},5~{R})-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES	C1(=O)N2CC(N1OS(=O)(=O)O)CCC2C(=O)NOCCN
Canonical_SMILES	NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChI	1/C9H16N4O7S/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18/h6-7H,1-5,10H2,(H,11,14)(H,16,17,18)/f/h11,16H
InChI_3D	1S/C9H16N4O7S/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18/h6-7H,1-5,10H2,(H,11,14)(H,16,17,18)/t6-,7+/m1/s1
AuxInfo	1/1/N:4,3,8,9,5,7,6,2,1,12,13,10,11,15,14,16,17,18,19,20,21/E:(16,17,18)/F:4,3,8,9,5,7,6,2,1,12,13,10,11,15,14,18,16,17,19,20,21/E:(17,18)/CRV:21.6/rA:37cCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHH/rB:;;s3;;s2s3;s4s5;;s8;s1s5s6;s1s7;s8;s2;d1;d2;;;;s9s13;s11;d16d17s18s20;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s12;s12;s13;s18;/rC:-2.4554,-.4956,0;1.1445,-1.4646,0;;-.5,.8716,0;-.9053,-.0567,0;-.5,-.866,0;-1.5056,.8716,0;2.6051,-4.761,0;2.4314,-3.7762,0;-1.5056,-.866,0;-2.4504,.51,0;2.7787,-5.7458,0;1.3181,-2.4494,0;-3.2824,-1.0578,0;1.9105,-.8218,0;-4.3657,.1738,0;-5.2213,1.9816,0;-5.6974,.6499,0;2.2578,-2.7914,0;-3.8897,1.5055,0;-4.7935,1.0777,0;.3836,.3207,0;.3827,-.3218,0;-.5864,1.3641,0;-.0298,1.0417,0;-.5208,.2629,0;-.5421,-.4003,0;-.5868,-1.3584,0;-1.5965,1.3633,0;2.1127,-4.8478,0;3.0975,-4.6742,0;2.9238,-3.6894,0;1.939,-3.863,0;2.3957,-6.0672,0;3.2485,-5.9168,0;.9351,-2.7707,0;-5.7381,.1515,0;
Duplicates	DB15353_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15353_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15353_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15353_p0.sdf