CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192568_s0_t1 (106124)

Formula C₈H₇N₂O₄S

MW 227.21

InChIKey MUDNTVKNHDLQJN-WDVYMDQXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 1.73

logP 2.0782

PSA 121.31

MR 56.1658

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.62817

PM7_Total_Energy_ev -2806.14369

PM7_Electronic_Energy_ev -15438.44602

PM7_Dipole_Debye 11.65925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.77

PM7_LUMO_Energy_ev 1.73

PM7_COSMO_Area_square_ang 220.33

PM7_COSMO_Volue_cubic_ang 242.58

PM7_Electron_Affinity_ev -1.73

PM7_Ionization_Energy_ev 4.77

PM7_Energy_Gap_ev 6.5

PM7_Global_Hardness_ev 3.25

PM7_Global_Softness_ev 0.3076923076923077

PM7_Chemical_Potential_ev -1.52

PM7_Electronigativity_ev 1.52

PM7_Back_Donation_Energy_ev -0.8125

PM7_Electrophilicity_ev 0.35544615384615386

OPENEYE_Name (2~{S})-2-[(3-nitro-2-pyridyl)sulfanyl]propanoate

SMILES c1cc(c(nc1)SC(C(=O)[O-])C)N(=O)=O

Canonical_SMILES OC(=O)[C@@H](Sc1ncccc1N(=O)=O)C

InChI 1/C8H8N2O4S/c1-5(8(11)12)15-7-6(10(13)14)3-2-4-9-7/h2-5H,1H3,(H,11,12)/p-1/fC8H7N2O4S/q-1

InChI_3D 1S/C8H8N2O4S/c1-5(8(11)12)15-7-6(10(13)14)3-2-4-9-7/h2-5H,1H3,(H,11,12)/t5-/m0/s1

AuxInfo 1/1/N:7,1,2,3,8,4,5,6,9,10,12,14,11,13,15/E:(11,12)(13,14)/F:m/E:m/CRV:10.5/rA:22cCCCCCCCCNNOOOO-SHHHHHHH/rB:d1;s1;s2;d4;;;s6s7;d3s5;s4;d10;d6;d10;s6;s5s8;s1;s2;s3;s7;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7409,4.0001,0;2.7379,2.9972,0;1.7379,3.0001,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;2.6084,4.4976,0;1.7313,-1.0038,0;.8764,4.5027,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;1.2379,3.0016,0;

Duplicates ChEBI192568_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192568_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192568_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192568_s0_t1.sdf

Formula	C₈H₇N₂O₄S
MW	227.21
InChIKey	MUDNTVKNHDLQJN-WDVYMDQXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	1.73
logP	2.0782
PSA	121.31
MR	56.1658
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.62817
PM7_Total_Energy_ev	-2806.14369
PM7_Electronic_Energy_ev	-15438.44602
PM7_Dipole_Debye	11.65925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.77
PM7_LUMO_Energy_ev	1.73
PM7_COSMO_Area_square_ang	220.33
PM7_COSMO_Volue_cubic_ang	242.58
PM7_Electron_Affinity_ev	-1.73
PM7_Ionization_Energy_ev	4.77
PM7_Energy_Gap_ev	6.5
PM7_Global_Hardness_ev	3.25
PM7_Global_Softness_ev	0.3076923076923077
PM7_Chemical_Potential_ev	-1.52
PM7_Electronigativity_ev	1.52
PM7_Back_Donation_Energy_ev	-0.8125
PM7_Electrophilicity_ev	0.35544615384615386
OPENEYE_Name	(2~{S})-2-[(3-nitro-2-pyridyl)sulfanyl]propanoate
SMILES	c1cc(c(nc1)SC(C(=O)[O-])C)N(=O)=O
Canonical_SMILES	OC(=O)[C@@H](Sc1ncccc1N(=O)=O)C
InChI	1/C8H8N2O4S/c1-5(8(11)12)15-7-6(10(13)14)3-2-4-9-7/h2-5H,1H3,(H,11,12)/p-1/fC8H7N2O4S/q-1
InChI_3D	1S/C8H8N2O4S/c1-5(8(11)12)15-7-6(10(13)14)3-2-4-9-7/h2-5H,1H3,(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:7,1,2,3,8,4,5,6,9,10,12,14,11,13,15/E:(11,12)(13,14)/F:m/E:m/CRV:10.5/rA:22cCCCCCCCCNNOOOO-SHHHHHHH/rB:d1;s1;s2;d4;;;s6s7;d3s5;s4;d10;d6;d10;s6;s5s8;s1;s2;s3;s7;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7409,4.0001,0;2.7379,2.9972,0;1.7379,3.0001,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;2.6084,4.4976,0;1.7313,-1.0038,0;.8764,4.5027,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;1.2379,3.0016,0;
Duplicates	ChEBI192568_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192568_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192568_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192568_s0_t1.sdf