CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15353_p7 (12412)

Formula C₉H₁₆N₄O₇S

MW 324.31

InChIKey RSBPYSTVZQAADE-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

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 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.56

logP -1.3734

PSA 161.5

MR 75.0326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.87289

PM7_Total_Energy_ev -4305.97679

PM7_Electronic_Energy_ev -31926.06363

PM7_Dipole_Debye 9.73701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.882

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 263.99

PM7_COSMO_Volue_cubic_ang 323.24

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 9.882

PM7_Energy_Gap_ev 9.256

PM7_Global_Hardness_ev 4.628

PM7_Global_Softness_ev 0.21607605877268798

PM7_Chemical_Potential_ev -5.254

PM7_Electronigativity_ev 5.254

PM7_Back_Donation_Energy_ev -1.157

PM7_Electrophilicity_ev 2.982337510803803

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

SMILES C1(=O)N2CC(N1OS(=O)(=O)[O-])CCC2C(=O)NOCC[NH3+]

Canonical_SMILES [NH3+]CCONC(=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/h10-11H

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)/p+1/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:m/E:m/CRV:21.6/rA:37cCCCCCCCCCNNN+NOOOOO-OOSHHHHHHHHHHHHHHHH/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;s12;/rC:-2.4554,-.4956,0;-.6737,-1.8508,0;;-.5,.8716,0;-.9053,-.0567,0;-.5,-.866,0;-1.5056,.8716,0;-3.6664,-3.8617,0;-2.7267,-3.5196,0;-1.5056,-.866,0;-2.4504,.51,0;-4.6061,-4.2037,0;-1.6133,-2.1928,0;-3.2824,-1.0578,0;.0924,-2.4936,0;-4.3657,.1738,0;-5.2213,1.9816,0;-5.6974,.6499,0;-1.787,-3.1776,0;-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;-.0302,-1.037,0;-1.5965,1.3633,0;-3.8374,-3.3918,0;-3.4954,-4.3315,0;-2.5557,-3.9895,0;-2.8977,-3.0498,0;-4.7771,-3.7338,0;-4.4351,-4.6735,0;-1.9964,-1.8714,0;-5.0759,-4.3747,0;

Duplicates DB15353_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15353_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15353_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15353_p7.sdf

Formula	C₉H₁₆N₄O₇S
MW	324.31
InChIKey	RSBPYSTVZQAADE-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
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	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.56
logP	-1.3734
PSA	161.5
MR	75.0326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.87289
PM7_Total_Energy_ev	-4305.97679
PM7_Electronic_Energy_ev	-31926.06363
PM7_Dipole_Debye	9.73701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.882
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	263.99
PM7_COSMO_Volue_cubic_ang	323.24
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	9.882
PM7_Energy_Gap_ev	9.256
PM7_Global_Hardness_ev	4.628
PM7_Global_Softness_ev	0.21607605877268798
PM7_Chemical_Potential_ev	-5.254
PM7_Electronigativity_ev	5.254
PM7_Back_Donation_Energy_ev	-1.157
PM7_Electrophilicity_ev	2.982337510803803
OPENEYE_Name	[(2~{S},5~{R})-2-(2-azaniumylethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES	C1(=O)N2CC(N1OS(=O)(=O)[O-])CCC2C(=O)NOCC[NH3+]
Canonical_SMILES	[NH3+]CCONC(=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/h10-11H
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)/p+1/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:m/E:m/CRV:21.6/rA:37cCCCCCCCCCNNN+NOOOOO-OOSHHHHHHHHHHHHHHHH/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;s12;/rC:-2.4554,-.4956,0;-.6737,-1.8508,0;;-.5,.8716,0;-.9053,-.0567,0;-.5,-.866,0;-1.5056,.8716,0;-3.6664,-3.8617,0;-2.7267,-3.5196,0;-1.5056,-.866,0;-2.4504,.51,0;-4.6061,-4.2037,0;-1.6133,-2.1928,0;-3.2824,-1.0578,0;.0924,-2.4936,0;-4.3657,.1738,0;-5.2213,1.9816,0;-5.6974,.6499,0;-1.787,-3.1776,0;-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;-.0302,-1.037,0;-1.5965,1.3633,0;-3.8374,-3.3918,0;-3.4954,-4.3315,0;-2.5557,-3.9895,0;-2.8977,-3.0498,0;-4.7771,-3.7338,0;-4.4351,-4.6735,0;-1.9964,-1.8714,0;-5.0759,-4.3747,0;
Duplicates	DB15353_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15353_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15353_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15353_p7.sdf