CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192568_s0_t0 (106123)

Formula C₈H₈N₂O₄S

MW 228.22

InChIKey MUDNTVKNHDLQJN-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 1.9696

PSA 125.15

MR 54.5853

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.66661

PM7_Total_Energy_ev -2818.0037

PM7_Electronic_Energy_ev -15526.69156

PM7_Dipole_Debye 4.84278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 226.68

PM7_COSMO_Volue_cubic_ang 247.25

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -5.274

PM7_Electronigativity_ev 5.274

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 3.519113866396761

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

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

Canonical_SMILES OC(=O)[C@@H](Sc1ncccc1[N](=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)/f/h11H

InChI_3D 1S/C8H9N2O4S/c1-5(8(11)12)15-7-6(10(13)14)3-2-4-9-7/h2-5H,1H3,(H,11,12)(H,13,14)/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:7,1,2,3,8,4,5,6,9,10,14,12,11,13,15/E:(13,14)/CRV:10.5/rA:23cCCCCCCCCNN+O-OOOSHHHHHHHH/rB:d1;s1;s2;d4;;;s6s7;d3s5;s4;s10;d6;d10;s6;s5s8;s1;s2;s3;s7;s7;s7;s8;s14;/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;.8778,5.0027,0;

Duplicates ChEBI192568_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192568_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192568_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192568_s0_t0.sdf

Formula	C₈H₈N₂O₄S
MW	228.22
InChIKey	MUDNTVKNHDLQJN-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	1.9696
PSA	125.15
MR	54.5853
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.66661
PM7_Total_Energy_ev	-2818.0037
PM7_Electronic_Energy_ev	-15526.69156
PM7_Dipole_Debye	4.84278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	226.68
PM7_COSMO_Volue_cubic_ang	247.25
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-5.274
PM7_Electronigativity_ev	5.274
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	3.519113866396761
OPENEYE_Name	(2~{S})-2-[(3-nitro-2-pyridyl)sulfanyl]propanoic acid
SMILES	c1cc(c(nc1)SC(C(=O)O)C)[N+](=O)[O-]
Canonical_SMILES	OC(=O)[C@@H](Sc1ncccc1[N](=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)/f/h11H
InChI_3D	1S/C8H9N2O4S/c1-5(8(11)12)15-7-6(10(13)14)3-2-4-9-7/h2-5H,1H3,(H,11,12)(H,13,14)/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:7,1,2,3,8,4,5,6,9,10,14,12,11,13,15/E:(13,14)/CRV:10.5/rA:23cCCCCCCCCNN+O-OOOSHHHHHHHH/rB:d1;s1;s2;d4;;;s6s7;d3s5;s4;s10;d6;d10;s6;s5s8;s1;s2;s3;s7;s7;s7;s8;s14;/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;.8778,5.0027,0;
Duplicates	ChEBI192568_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192568_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192568_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192568_s0_t0.sdf