CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08098_t0 (7645)

Formula C₈H₅N₃O₆S

MW 271.2

InChIKey ITBNJCVIFHSKRL-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP 1.8291

PSA 164.32

MR 57.5413

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.41113

PM7_Total_Energy_ev -3551.37961

PM7_Electronic_Energy_ev -18945.46133

PM7_Dipole_Debye 7.90876

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev -2.137

PM7_COSMO_Area_square_ang 263.22

PM7_COSMO_Volue_cubic_ang 267.56

PM7_Electron_Affinity_ev 2.137

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 7.48

PM7_Global_Hardness_ev 3.74

PM7_Global_Softness_ev 0.26737967914438504

PM7_Chemical_Potential_ev -5.877

PM7_Electronigativity_ev 5.877

PM7_Back_Donation_Energy_ev -0.935

PM7_Electrophilicity_ev 4.617530614973262

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

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)/f/h12H

InChI_3D 1S/C8H6N3O6S/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)(H,14,15)

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:1,2,8,3,4,7,5,6,9,10,11,17,13,12,14,15,16,18/E:(14,15)/CRV:11.5/rA:23nCCCCCCCCNNN+O-OOOOOSHHHHH/rB:s1;d1;d2;s3;;;s7;d5;d6s9;s4;s11;d7;d11;s3s4;s5s6;s7;s6s8;s1;s2;s8;s8;s17;/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;-4.2198,-2.343,0;

Duplicates DB08098_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08098_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08098_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08098_t0.sdf

Formula	C₈H₅N₃O₆S
MW	271.2
InChIKey	ITBNJCVIFHSKRL-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	1.8291
PSA	164.32
MR	57.5413
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.41113
PM7_Total_Energy_ev	-3551.37961
PM7_Electronic_Energy_ev	-18945.46133
PM7_Dipole_Debye	7.90876
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	-2.137
PM7_COSMO_Area_square_ang	263.22
PM7_COSMO_Volue_cubic_ang	267.56
PM7_Electron_Affinity_ev	2.137
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	7.48
PM7_Global_Hardness_ev	3.74
PM7_Global_Softness_ev	0.26737967914438504
PM7_Chemical_Potential_ev	-5.877
PM7_Electronigativity_ev	5.877
PM7_Back_Donation_Energy_ev	-0.935
PM7_Electrophilicity_ev	4.617530614973262
OPENEYE_Name	2-[[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
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)/f/h12H
InChI_3D	1S/C8H6N3O6S/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)(H,14,15)
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:1,2,8,3,4,7,5,6,9,10,11,17,13,12,14,15,16,18/E:(14,15)/CRV:11.5/rA:23nCCCCCCCCNNN+O-OOOOOSHHHHH/rB:s1;d1;d2;s3;;;s7;d5;d6s9;s4;s11;d7;d11;s3s4;s5s6;s7;s6s8;s1;s2;s8;s8;s17;/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;-4.2198,-2.343,0;
Duplicates	DB08098_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08098_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08098_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08098_t0.sdf