CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13661_t0 (11433)

Formula C₆H₆N₄O₃S

MW 214.2

InChIKey RDXLYGJSWZYTFJ-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP 1.3893

PSA 123.13

MR 56.4962

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.69489

PM7_Total_Energy_ev -2621.58139

PM7_Electronic_Energy_ev -13609.8356

PM7_Dipole_Debye 8.32641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev -1.789

PM7_COSMO_Area_square_ang 208.67

PM7_COSMO_Volue_cubic_ang 213.55

PM7_Electron_Affinity_ev 1.789

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -5.717

PM7_Electronigativity_ev 5.717

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 4.1603982942973525

OPENEYE_Name 1-(5-nitrothiazol-2-yl)imidazolidin-2-one

SMILES c1c(sc(n1)N2C(=O)NCC2)[N+](=O)[O-]

Canonical_SMILES O=C1NCCN1c1ncc(s1)[N](=O)O

InChI 1/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)/f/h7H

InChI_3D 1S/C6H7N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)(H,12,13)

AuxInfo 1/1/N:5,6,1,2,4,3,8,7,9,10,12,11,13,14/E:(12,13)/F:m/E:m/CRV:10.5/rA:20nCCCCCCNNNN+O-OOSHHHHHH/rB:d1;;;;s5;s1d3;s4s5;s3s4s6;s2;s10;d4;d10;s2s3;s1;s5;s5;s6;s6;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.578,2.2139,0;3.8864,1.2555,0;3.0741,.6722,0;1.0014,0,0;3.5797,2.2088,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.0006,.5911,0;1.9936,3.0254,0;-1.466,2.2386,0;.5007,1.5426,0;-.2944,-.4041,0;4.3439,1.4572,0;4.1344,.8214,0;3.4074,.2994,0;2.739,.3011,0;3.8752,2.6121,0;

Duplicates DB13661_t0;DB13661_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13661_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13661_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13661_t0.sdf

Formula	C₆H₆N₄O₃S
MW	214.2
InChIKey	RDXLYGJSWZYTFJ-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	1.3893
PSA	123.13
MR	56.4962
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.69489
PM7_Total_Energy_ev	-2621.58139
PM7_Electronic_Energy_ev	-13609.8356
PM7_Dipole_Debye	8.32641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	-1.789
PM7_COSMO_Area_square_ang	208.67
PM7_COSMO_Volue_cubic_ang	213.55
PM7_Electron_Affinity_ev	1.789
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-5.717
PM7_Electronigativity_ev	5.717
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	4.1603982942973525
OPENEYE_Name	1-(5-nitrothiazol-2-yl)imidazolidin-2-one
SMILES	c1c(sc(n1)N2C(=O)NCC2)[N+](=O)[O-]
Canonical_SMILES	O=C1NCCN1c1ncc(s1)[N](=O)O
InChI	1/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)/f/h7H
InChI_3D	1S/C6H7N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)(H,12,13)
AuxInfo	1/1/N:5,6,1,2,4,3,8,7,9,10,12,11,13,14/E:(12,13)/F:m/E:m/CRV:10.5/rA:20nCCCCCCNNNN+O-OOSHHHHHH/rB:d1;;;;s5;s1d3;s4s5;s3s4s6;s2;s10;d4;d10;s2s3;s1;s5;s5;s6;s6;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.578,2.2139,0;3.8864,1.2555,0;3.0741,.6722,0;1.0014,0,0;3.5797,2.2088,0;2.2646,1.2597,0;-1.2577,1.2606,0;-2.0006,.5911,0;1.9936,3.0254,0;-1.466,2.2386,0;.5007,1.5426,0;-.2944,-.4041,0;4.3439,1.4572,0;4.1344,.8214,0;3.4074,.2994,0;2.739,.3011,0;3.8752,2.6121,0;
Duplicates	DB13661_t0;DB13661_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13661_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13661_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13661_t0.sdf