CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00507_t0 (541)

Formula C₁₂H₉N₃O₅S

MW 307.28

InChIKey YQNQNVDNTFHQSW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 2.7165

PSA 146.19

MR 75.0687

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.22784

PM7_Total_Energy_ev -3803.36661

PM7_Electronic_Energy_ev -24132.69188

PM7_Dipole_Debye 7.07945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.861

PM7_LUMO_Energy_ev -1.921

PM7_COSMO_Area_square_ang 294.93

PM7_COSMO_Volue_cubic_ang 323.95

PM7_Electron_Affinity_ev 1.921

PM7_Ionization_Energy_ev 9.861

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -5.891

PM7_Electronigativity_ev 5.891

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 4.3707658690176325

OPENEYE_Name [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] acetate

SMILES c1ccc(c(c1)C(=O)Nc2ncc(s2)[N+](=O)[O-])OC(=O)C

Canonical_SMILES CC(=O)Oc1ccccc1C(=O)Nc1ncc(s1)[N](=O)O

InChI 1/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)/f/h14H

InChI_3D 1S/C12H10N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,18,19)(H,13,14,17)

AuxInfo 1/1/N:12,1,2,3,4,5,11,6,7,8,10,9,13,14,15,18,17,16,19,20,21/E:(18,19)/F:m/E:m/CRV:15.5/rA:30nCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s6;;s11;s5d9;s9s10;s8;s15;d10;d11;d15;s7s11;s8s9;s1;s2;s3;s4;s5;s12;s12;s12;s14;/rC:4.5841,3.8367,0;5.3303,3.1709,0;3.6326,3.5289,0;5.1229,2.1873,0;;3.4252,2.5453,0;4.1693,1.8695,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;4.7072,.2231,0;4.5009,-.7554,0;1.0014,0,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.0006,.5911,0;1.7315,2.9076,0;5.6578,.5337,0;-1.466,2.2386,0;3.963,.891,0;.5007,1.5426,0;4.6873,4.3259,0;5.8054,3.3269,0;3.261,3.8634,0;5.496,1.8544,0;-.2944,-.4041,0;4.9902,-.8585,0;4.0117,-.6522,0;4.3978,-1.2446,0;2.6357,.9246,0;

Duplicates DB00507_t0;DB00507_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00507_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00507_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00507_t0.sdf

Formula	C₁₂H₉N₃O₅S
MW	307.28
InChIKey	YQNQNVDNTFHQSW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	2.7165
PSA	146.19
MR	75.0687
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.22784
PM7_Total_Energy_ev	-3803.36661
PM7_Electronic_Energy_ev	-24132.69188
PM7_Dipole_Debye	7.07945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.861
PM7_LUMO_Energy_ev	-1.921
PM7_COSMO_Area_square_ang	294.93
PM7_COSMO_Volue_cubic_ang	323.95
PM7_Electron_Affinity_ev	1.921
PM7_Ionization_Energy_ev	9.861
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-5.891
PM7_Electronigativity_ev	5.891
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	4.3707658690176325
OPENEYE_Name	[2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] acetate
SMILES	c1ccc(c(c1)C(=O)Nc2ncc(s2)[N+](=O)[O-])OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccccc1C(=O)Nc1ncc(s1)[N](=O)O
InChI	1/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)/f/h14H
InChI_3D	1S/C12H10N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,18,19)(H,13,14,17)
AuxInfo	1/1/N:12,1,2,3,4,5,11,6,7,8,10,9,13,14,15,18,17,16,19,20,21/E:(18,19)/F:m/E:m/CRV:15.5/rA:30nCCCCCCCCCCCCNNN+O-OOOOSHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s6;;s11;s5d9;s9s10;s8;s15;d10;d11;d15;s7s11;s8s9;s1;s2;s3;s4;s5;s12;s12;s12;s14;/rC:4.5841,3.8367,0;5.3303,3.1709,0;3.6326,3.5289,0;5.1229,2.1873,0;;3.4252,2.5453,0;4.1693,1.8695,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;4.7072,.2231,0;4.5009,-.7554,0;1.0014,0,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.0006,.5911,0;1.7315,2.9076,0;5.6578,.5337,0;-1.466,2.2386,0;3.963,.891,0;.5007,1.5426,0;4.6873,4.3259,0;5.8054,3.3269,0;3.261,3.8634,0;5.496,1.8544,0;-.2944,-.4041,0;4.9902,-.8585,0;4.0117,-.6522,0;4.3978,-1.2446,0;2.6357,.9246,0;
Duplicates	DB00507_t0;DB00507_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00507_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00507_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00507_t0.sdf