CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194266 (107533)

Formula C₈H₁₀N₂O₄S

MW 230.24

InChIKey NCHMGTZBZZBPEW-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 0.8123

PSA 117.73

MR 54.7585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.14724

PM7_Total_Energy_ev -2846.84306

PM7_Electronic_Energy_ev -15286.84534

PM7_Dipole_Debye 2.87473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 246.02

PM7_COSMO_Volue_cubic_ang 253.74

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.6902288095797133

OPENEYE_Name 2-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]sulfanylacetic acid

SMILES c1c(onc1NC(=O)CSCC(=O)O)C

Canonical_SMILES Cc1cc(no1)NC(=O)CSCC(=O)O

InChI 1/C8H10N2O4S/c1-5-2-6(10-14-5)9-7(11)3-15-4-8(12)13/h2H,3-4H2,1H3,(H,12,13)(H,9,10,11)/f/h9,12H

InChI_3D 1S/C8H10N2O4S/c1-5-2-6(10-14-5)9-7(11)3-15-4-8(12)13/h2H,3-4H2,1H3,(H,12,13)(H,9,10,11)

AuxInfo 1/1/N:6,1,7,8,2,3,4,5,10,9,11,12,14,13,15/E:(12,13)/F:6,1,7,8,2,3,4,5,10,9,11,14,12,13,15/rA:25nCCCCCCCCNNOOOOSHHHHHHHHHH/rB:d1;s1;;;s2;s4;s5;d3;s3s4;d4;d5;s2s9;s5;s7s8;s1;s6;s6;s6;s7;s7;s8;s8;s10;s14;/rC:;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;4.9302,-3.9453,0;-1.2577,1.2604,0;3.1698,-1.5161,0;4.3434,-3.1356,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;4.5224,-4.8584,0;.5008,1.5426,0;5.9248,-3.842,0;3.7566,-2.3258,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.5746,-1.2227,0;2.7649,-1.8095,0;3.9385,-3.429,0;4.7482,-2.8422,0;1.3844,-1.2663,0;6.2182,-4.2468,0;

Duplicates ChEBI194266

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194266.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194266.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194266.sdf

Formula	C₈H₁₀N₂O₄S
MW	230.24
InChIKey	NCHMGTZBZZBPEW-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	0.8123
PSA	117.73
MR	54.7585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.14724
PM7_Total_Energy_ev	-2846.84306
PM7_Electronic_Energy_ev	-15286.84534
PM7_Dipole_Debye	2.87473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	246.02
PM7_COSMO_Volue_cubic_ang	253.74
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.6902288095797133
OPENEYE_Name	2-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]sulfanylacetic acid
SMILES	c1c(onc1NC(=O)CSCC(=O)O)C
Canonical_SMILES	Cc1cc(no1)NC(=O)CSCC(=O)O
InChI	1/C8H10N2O4S/c1-5-2-6(10-14-5)9-7(11)3-15-4-8(12)13/h2H,3-4H2,1H3,(H,12,13)(H,9,10,11)/f/h9,12H
InChI_3D	1S/C8H10N2O4S/c1-5-2-6(10-14-5)9-7(11)3-15-4-8(12)13/h2H,3-4H2,1H3,(H,12,13)(H,9,10,11)
AuxInfo	1/1/N:6,1,7,8,2,3,4,5,10,9,11,12,14,13,15/E:(12,13)/F:6,1,7,8,2,3,4,5,10,9,11,14,12,13,15/rA:25nCCCCCCCCNNOOOOSHHHHHHHHHH/rB:d1;s1;;;s2;s4;s5;d3;s3s4;d4;d5;s2s9;s5;s7s8;s1;s6;s6;s6;s7;s7;s8;s8;s10;s14;/rC:;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;4.9302,-3.9453,0;-1.2577,1.2604,0;3.1698,-1.5161,0;4.3434,-3.1356,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;4.5224,-4.8584,0;.5008,1.5426,0;5.9248,-3.842,0;3.7566,-2.3258,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.5746,-1.2227,0;2.7649,-1.8095,0;3.9385,-3.429,0;4.7482,-2.8422,0;1.3844,-1.2663,0;6.2182,-4.2468,0;
Duplicates	ChEBI194266
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194266.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194266.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194266.sdf