CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189220_t0 (103465)

Formula C₈H₃N₂O₄S

MW 223.18

InChIKey NQUNIMFHIWQQGJ-VRGWIRINNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 2.28078

PSA 136.05

MR 52.1128

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.81744

PM7_Total_Energy_ev -2751.74849

PM7_Electronic_Energy_ev -13873.9185

PM7_Dipole_Debye 12.5772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.725

PM7_LUMO_Energy_ev 1.104

PM7_COSMO_Area_square_ang 222.31

PM7_COSMO_Volue_cubic_ang 232.29

PM7_Electron_Affinity_ev -1.104

PM7_Ionization_Energy_ev 5.725

PM7_Energy_Gap_ev 6.829

PM7_Global_Hardness_ev 3.4145

PM7_Global_Softness_ev 0.2928686484111876

PM7_Chemical_Potential_ev -2.3105

PM7_Electronigativity_ev 2.3105

PM7_Back_Donation_Energy_ev -0.853625

PM7_Electrophilicity_ev 0.781726497290965

OPENEYE_Name 2-nitro-5-thiocyanato-benzoate

SMILES C(#N)Sc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-]

Canonical_SMILES N#CSc1ccc(c(c1)C(=O)O)[N](=O)O

InChI 1/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)/p-1/fC8H3N2O4S/q-1

InChI_3D 1S/C8H5N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)(H,13,14)

AuxInfo 1/1/N:3,2,4,1,7,5,6,8,9,10,11,13,12,14,15/E:(11,12)(13,14)/F:m/E:m/CRV:10.5/rA:18nCCCCCCCCNN+O-O-OOSHHH/rB:;d2;;s4;s2d5;s3d4;s5;t1;s6;s8;s10;d8;d10;s1s7;s2;s3;s4;/rC:.866,3.5104,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;1.7321,4.0104,0;0,-1,0;2.5995,.495,0;.866,-1.5,0;1.7313,-1.0038,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI189220_t0;ChEBI189220_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189220_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189220_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189220_t0.sdf

Formula	C₈H₃N₂O₄S
MW	223.18
InChIKey	NQUNIMFHIWQQGJ-VRGWIRINNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	2.28078
PSA	136.05
MR	52.1128
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.81744
PM7_Total_Energy_ev	-2751.74849
PM7_Electronic_Energy_ev	-13873.9185
PM7_Dipole_Debye	12.5772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.725
PM7_LUMO_Energy_ev	1.104
PM7_COSMO_Area_square_ang	222.31
PM7_COSMO_Volue_cubic_ang	232.29
PM7_Electron_Affinity_ev	-1.104
PM7_Ionization_Energy_ev	5.725
PM7_Energy_Gap_ev	6.829
PM7_Global_Hardness_ev	3.4145
PM7_Global_Softness_ev	0.2928686484111876
PM7_Chemical_Potential_ev	-2.3105
PM7_Electronigativity_ev	2.3105
PM7_Back_Donation_Energy_ev	-0.853625
PM7_Electrophilicity_ev	0.781726497290965
OPENEYE_Name	2-nitro-5-thiocyanato-benzoate
SMILES	C(#N)Sc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-]
Canonical_SMILES	N#CSc1ccc(c(c1)C(=O)O)[N](=O)O
InChI	1/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)/p-1/fC8H3N2O4S/q-1
InChI_3D	1S/C8H5N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)(H,13,14)
AuxInfo	1/1/N:3,2,4,1,7,5,6,8,9,10,11,13,12,14,15/E:(11,12)(13,14)/F:m/E:m/CRV:10.5/rA:18nCCCCCCCCNN+O-O-OOSHHH/rB:;d2;;s4;s2d5;s3d4;s5;t1;s6;s8;s10;d8;d10;s1s7;s2;s3;s4;/rC:.866,3.5104,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;1.7321,4.0104,0;0,-1,0;2.5995,.495,0;.866,-1.5,0;1.7313,-1.0038,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI189220_t0;ChEBI189220_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189220_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189220_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189220_t0.sdf