CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192615_s0_p0_t0 (106171)

Formula C₇H₁₀N₂O₃S

MW 202.23

InChIKey JYCIIMYFSHYOEI-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

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 -0.52

logP -0.0414

PSA 95.27

MR 53.7078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.26445

PM7_Total_Energy_ev -2430.37853

PM7_Electronic_Energy_ev -12900.53105

PM7_Dipole_Debye 2.18567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 214.9

PM7_COSMO_Volue_cubic_ang 222.53

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -5.372

PM7_Electronigativity_ev 5.372

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 3.485312077294686

OPENEYE_Name 2-[(2~{Z},5~{S})-3-methyl-2-methylimino-4-oxo-thiazolidin-5-yl]acetic acid

SMILES C1(=O)C(SC(=NC)N1C)CC(=O)O

Canonical_SMILES CN1C(=O)[C@@H](S/C/1=NC)CC(=O)O

InChI 1/C7H10N2O3S/c1-8-7-9(2)6(12)4(13-7)3-5(10)11/h4H,3H2,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H10N2O3S/c1-8-7-9(2)6(12)4(13-7)3-5(10)11/h4H,3H2,1-2H3,(H,10,11)/b8-7-/t4-/m0/s1

AuxInfo 1/1/N:5,6,7,4,3,1,2,8,9,11,12,10,13/E:(10,11)/F:5,6,7,4,3,1,2,8,9,12,11,10,13/rA:23cCCCCCCCNNOOOSHHHHHHHHHH/rB:;;s1;;;s3s4;w2s5;s1s2s6;d1;d3;s3;s2s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s12;/rC:;1.3131,.9519,0;-2.8195,-.165,0;-.3065,.9519,0;2.4738,2.2375,0;1.5883,-.8097,0;-1.9057,.2411,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;-3.6281,.4232,0;-2.9246,-1.1595,0;.5007,1.5426,0;-.5571,1.3846,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;-2.1087,.698,0;-1.7026,-.2158,0;-3.3815,-1.3626,0;

Duplicates ChEBI192615_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192615_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192615_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192615_s0_p0_t0.sdf

Formula	C₇H₁₀N₂O₃S
MW	202.23
InChIKey	JYCIIMYFSHYOEI-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
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	-0.52
logP	-0.0414
PSA	95.27
MR	53.7078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.26445
PM7_Total_Energy_ev	-2430.37853
PM7_Electronic_Energy_ev	-12900.53105
PM7_Dipole_Debye	2.18567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	214.9
PM7_COSMO_Volue_cubic_ang	222.53
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-5.372
PM7_Electronigativity_ev	5.372
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	3.485312077294686
OPENEYE_Name	2-[(2~{Z},5~{S})-3-methyl-2-methylimino-4-oxo-thiazolidin-5-yl]acetic acid
SMILES	C1(=O)C(SC(=NC)N1C)CC(=O)O
Canonical_SMILES	CN1C(=O)[C@@H](S/C/1=NC)CC(=O)O
InChI	1/C7H10N2O3S/c1-8-7-9(2)6(12)4(13-7)3-5(10)11/h4H,3H2,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H10N2O3S/c1-8-7-9(2)6(12)4(13-7)3-5(10)11/h4H,3H2,1-2H3,(H,10,11)/b8-7-/t4-/m0/s1
AuxInfo	1/1/N:5,6,7,4,3,1,2,8,9,11,12,10,13/E:(10,11)/F:5,6,7,4,3,1,2,8,9,12,11,10,13/rA:23cCCCCCCCNNOOOSHHHHHHHHHH/rB:;;s1;;;s3s4;w2s5;s1s2s6;d1;d3;s3;s2s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s12;/rC:;1.3131,.9519,0;-2.8195,-.165,0;-.3065,.9519,0;2.4738,2.2375,0;1.5883,-.8097,0;-1.9057,.2411,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;-3.6281,.4232,0;-2.9246,-1.1595,0;.5007,1.5426,0;-.5571,1.3846,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;1.9931,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2145,0;-2.1087,.698,0;-1.7026,-.2158,0;-3.3815,-1.3626,0;
Duplicates	ChEBI192615_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192615_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192615_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192615_s0_p0_t0.sdf