CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02763_t1 (3035)

Formula C₇H₃NO₄S

MW 197.17

InChIKey GANZODCWZFAEGN-APLFPPDJNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.1049

PSA 121.92

MR 49.4753

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.41157

PM7_Total_Energy_ev -2442.90859

PM7_Electronic_Energy_ev -11651.44586

PM7_Dipole_Debye 8.64674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.208

PM7_LUMO_Energy_ev 5.956

PM7_COSMO_Area_square_ang 198.87

PM7_COSMO_Volue_cubic_ang 205.32

PM7_Electron_Affinity_ev -5.956

PM7_Ionization_Energy_ev 1.208

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev 2.374

PM7_Electronigativity_ev -2.374

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 0.7866940256839754

OPENEYE_Name 2-nitro-5-sulfido-benzoate

SMILES c1cc(cc(c1N(=O)=O)C(=O)[O-])[S-]

Canonical_SMILES Sc1ccc(c(c1)C(=O)O)N(=O)=O

InChI 1/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)/p-2/fC7H3NO4S/h13h/q-2

InChI_3D 1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)

AuxInfo 1/1/N:2,1,3,6,4,5,7,8,10,12,9,11,13/E:(9,10)(11,12)/F:m/E:m/CRV:8.5/rA:16nCCCCCCCNOOOO-S-HHH/rB:d1;;s3;s1d4;s2d3;s4;s5;d8;d7;d8;s7;s6;s1;s2;s3;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;0,-1,0;.866,-1.5,0;1.7313,-1.0038,0;-.866,-1.5,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates DB02763_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02763_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02763_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02763_t1.sdf

Formula	C₇H₃NO₄S
MW	197.17
InChIKey	GANZODCWZFAEGN-APLFPPDJNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.1049
PSA	121.92
MR	49.4753
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.41157
PM7_Total_Energy_ev	-2442.90859
PM7_Electronic_Energy_ev	-11651.44586
PM7_Dipole_Debye	8.64674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.208
PM7_LUMO_Energy_ev	5.956
PM7_COSMO_Area_square_ang	198.87
PM7_COSMO_Volue_cubic_ang	205.32
PM7_Electron_Affinity_ev	-5.956
PM7_Ionization_Energy_ev	1.208
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	2.374
PM7_Electronigativity_ev	-2.374
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	0.7866940256839754
OPENEYE_Name	2-nitro-5-sulfido-benzoate
SMILES	c1cc(cc(c1N(=O)=O)C(=O)[O-])[S-]
Canonical_SMILES	Sc1ccc(c(c1)C(=O)O)N(=O)=O
InChI	1/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)/p-2/fC7H3NO4S/h13h/q-2
InChI_3D	1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)
AuxInfo	1/1/N:2,1,3,6,4,5,7,8,10,12,9,11,13/E:(9,10)(11,12)/F:m/E:m/CRV:8.5/rA:16nCCCCCCCNOOOO-S-HHH/rB:d1;;s3;s1d4;s2d3;s4;s5;d8;d7;d8;s7;s6;s1;s2;s3;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;0,-1,0;.866,-1.5,0;1.7313,-1.0038,0;-.866,-1.5,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	DB02763_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02763_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02763_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02763_t1.sdf