CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192615_s0_p0_t1 (106172)

Formula C₇H₉N₂O₃S

MW 201.22

InChIKey QLVCGVXITKHYCP-AISQOSHYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP -0.0502

PSA 103.06

MR 48.5658

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.42496

PM7_Total_Energy_ev -2418.42032

PM7_Electronic_Energy_ev -12707.84383

PM7_Dipole_Debye 11.39523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.899

PM7_LUMO_Energy_ev 2.507

PM7_COSMO_Area_square_ang 210.43

PM7_COSMO_Volue_cubic_ang 215.61

PM7_Electron_Affinity_ev -2.507

PM7_Ionization_Energy_ev 4.899

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -1.196

PM7_Electronigativity_ev 1.196

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 0.19314285714285714

OPENEYE_Name 2-[(2~{Z})-4-hydroxy-3-methyl-2-methylimino-thiazol-5-yl]acetate

SMILES c1(c(n(c(=NC)s1)C)O)CC(=O)[O-]

Canonical_SMILES C/N=c/1sc(c(n1C)O)CC(=O)O

InChI 1/C7H10N2O3S/c1-8-7-9(2)6(12)4(13-7)3-5(10)11/h12H,3H2,1-2H3,(H,10,11)/p-1/fC7H9N2O3S/q-1

InChI_3D 1S/C7H10N2O3S/c1-8-7-9(2)6(12)4(13-7)3-5(10)11/h12H,3H2,1-2H3,(H,10,11)/b8-7-

AuxInfo 1/1/N:5,6,7,1,4,2,3,8,9,10,11,12,13/E:(10,11)/F:m/E:m/rA:22nCCCCCCCNNO-OOSHHHHHHHHH/rB:d1;;;;;s1s4;w3s5;s2s3s6;s4;d4;s2;s1s3;s5;s5;s5;s6;s6;s6;s7;s7;s12;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.2089,1.5692,0;2.4738,2.2375,0;1.5883,-.8097,0;-1.2577,1.2606,0;2.2646,1.2597,0;1.0014,0,0;-2.9517,.8998,0;-2.4171,2.5473,0;-.5889,-.8082,0;.5007,1.5426,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-1.412,.785,0;-1.1034,1.7361,0;-.3861,-1.2653,0;

Duplicates ChEBI192615_s0_p0_t1;ChEBI192615_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192615_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192615_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192615_s0_p0_t1.sdf

Formula	C₇H₉N₂O₃S
MW	201.22
InChIKey	QLVCGVXITKHYCP-AISQOSHYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	-0.0502
PSA	103.06
MR	48.5658
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.42496
PM7_Total_Energy_ev	-2418.42032
PM7_Electronic_Energy_ev	-12707.84383
PM7_Dipole_Debye	11.39523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.899
PM7_LUMO_Energy_ev	2.507
PM7_COSMO_Area_square_ang	210.43
PM7_COSMO_Volue_cubic_ang	215.61
PM7_Electron_Affinity_ev	-2.507
PM7_Ionization_Energy_ev	4.899
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-1.196
PM7_Electronigativity_ev	1.196
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	0.19314285714285714
OPENEYE_Name	2-[(2~{Z})-4-hydroxy-3-methyl-2-methylimino-thiazol-5-yl]acetate
SMILES	c1(c(n(c(=NC)s1)C)O)CC(=O)[O-]
Canonical_SMILES	C/N=c/1sc(c(n1C)O)CC(=O)O
InChI	1/C7H10N2O3S/c1-8-7-9(2)6(12)4(13-7)3-5(10)11/h12H,3H2,1-2H3,(H,10,11)/p-1/fC7H9N2O3S/q-1
InChI_3D	1S/C7H10N2O3S/c1-8-7-9(2)6(12)4(13-7)3-5(10)11/h12H,3H2,1-2H3,(H,10,11)/b8-7-
AuxInfo	1/1/N:5,6,7,1,4,2,3,8,9,10,11,12,13/E:(10,11)/F:m/E:m/rA:22nCCCCCCCNNO-OOSHHHHHHHHH/rB:d1;;;;;s1s4;w3s5;s2s3s6;s4;d4;s2;s1s3;s5;s5;s5;s6;s6;s6;s7;s7;s12;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.2089,1.5692,0;2.4738,2.2375,0;1.5883,-.8097,0;-1.2577,1.2606,0;2.2646,1.2597,0;1.0014,0,0;-2.9517,.8998,0;-2.4171,2.5473,0;-.5889,-.8082,0;.5007,1.5426,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-1.412,.785,0;-1.1034,1.7361,0;-.3861,-1.2653,0;
Duplicates	ChEBI192615_s0_p0_t1;ChEBI192615_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192615_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192615_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192615_s0_p0_t1.sdf