CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08098_t1 (7646)

Formula C₈H₄N₃O₆S

MW 270.2

InChIKey ITBNJCVIFHSKRL-RUCBOKCQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 1.9377

PSA 160.48

MR 59.1218

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.78963

PM7_Total_Energy_ev -3540.15256

PM7_Electronic_Energy_ev -18691.245

PM7_Dipole_Debye 17.42971

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.64

PM7_LUMO_Energy_ev 0.018

PM7_COSMO_Area_square_ang 261.08

PM7_COSMO_Volue_cubic_ang 265.98

PM7_Electron_Affinity_ev -0.018

PM7_Ionization_Energy_ev 5.64

PM7_Energy_Gap_ev 5.658

PM7_Global_Hardness_ev 2.829

PM7_Global_Softness_ev 0.3534817956875221

PM7_Chemical_Potential_ev -2.811

PM7_Electronigativity_ev 2.811

PM7_Back_Donation_Energy_ev -0.70725

PM7_Electrophilicity_ev 1.3965572640509014

OPENEYE_Name 2-[[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

SMILES c1cc(oc1c2nnc(o2)SCC(=O)[O-])N(=O)=O

Canonical_SMILES OC(=O)CSc1nnc(o1)c1ccc(o1)N(=O)=O

InChI 1/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)/p-1/fC8H4N3O6S/q-1

InChI_3D 1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)

AuxInfo 1/1/N:1,2,8,3,4,7,5,6,9,10,11,13,17,12,14,15,16,18/E:(12,13)(14,15)/F:m/E:m/CRV:11.5/rA:22nCCCCCCCCNNNOOOOOO-SHHHH/rB:s1;d1;d2;s3;;;s7;d5;d6s9;s4;d11;d7;d11;s3s4;s5s6;s7;s6s8;s1;s2;s8;s8;/rC:1.7578,-.2836,0;2.5691,.3036,0;.9515,.3077,0;2.2637,1.2574,0;;-1.6198,0,0;-4.0567,-1.0302,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.854,2.0645,0;2.4502,2.9794,0;-5.0079,-.7216,0;3.8482,1.9568,0;1.2591,1.2596,0;-.8125,.5908,0;-3.8484,-2.0083,0;-2.571,.3086,0;1.7563,-.7836,0;3.0442,.1476,0;-3.6486,.0106,0;-2.9791,-.7322,0;

Duplicates DB08098_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08098_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08098_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08098_t1.sdf

Formula	C₈H₄N₃O₆S
MW	270.2
InChIKey	ITBNJCVIFHSKRL-RUCBOKCQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	1.9377
PSA	160.48
MR	59.1218
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.78963
PM7_Total_Energy_ev	-3540.15256
PM7_Electronic_Energy_ev	-18691.245
PM7_Dipole_Debye	17.42971
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.64
PM7_LUMO_Energy_ev	0.018
PM7_COSMO_Area_square_ang	261.08
PM7_COSMO_Volue_cubic_ang	265.98
PM7_Electron_Affinity_ev	-0.018
PM7_Ionization_Energy_ev	5.64
PM7_Energy_Gap_ev	5.658
PM7_Global_Hardness_ev	2.829
PM7_Global_Softness_ev	0.3534817956875221
PM7_Chemical_Potential_ev	-2.811
PM7_Electronigativity_ev	2.811
PM7_Back_Donation_Energy_ev	-0.70725
PM7_Electrophilicity_ev	1.3965572640509014
OPENEYE_Name	2-[[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILES	c1cc(oc1c2nnc(o2)SCC(=O)[O-])N(=O)=O
Canonical_SMILES	OC(=O)CSc1nnc(o1)c1ccc(o1)N(=O)=O
InChI	1/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)/p-1/fC8H4N3O6S/q-1
InChI_3D	1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)
AuxInfo	1/1/N:1,2,8,3,4,7,5,6,9,10,11,13,17,12,14,15,16,18/E:(12,13)(14,15)/F:m/E:m/CRV:11.5/rA:22nCCCCCCCCNNNOOOOOO-SHHHH/rB:s1;d1;d2;s3;;;s7;d5;d6s9;s4;d11;d7;d11;s3s4;s5s6;s7;s6s8;s1;s2;s8;s8;/rC:1.7578,-.2836,0;2.5691,.3036,0;.9515,.3077,0;2.2637,1.2574,0;;-1.6198,0,0;-4.0567,-1.0302,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.854,2.0645,0;2.4502,2.9794,0;-5.0079,-.7216,0;3.8482,1.9568,0;1.2591,1.2596,0;-.8125,.5908,0;-3.8484,-2.0083,0;-2.571,.3086,0;1.7563,-.7836,0;3.0442,.1476,0;-3.6486,.0106,0;-2.9791,-.7322,0;
Duplicates	DB08098_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08098_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08098_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08098_t1.sdf