CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02940_p0_t1 (3216)

Formula C₇H₉N₂O₂S

MW 185.22

InChIKey FNIHMWFGBWWFFU-WHDOXWDKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2

logP 0.55

PSA 98.81

MR 53.6135

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.27587

PM7_Total_Energy_ev -2121.95291

PM7_Electronic_Energy_ev -10793.37328

PM7_Dipole_Debye 14.20013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.927

PM7_LUMO_Energy_ev 2.389

PM7_COSMO_Area_square_ang 206.82

PM7_COSMO_Volue_cubic_ang 213.69

PM7_Electron_Affinity_ev -2.389

PM7_Ionization_Energy_ev 4.927

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -1.269

PM7_Electronigativity_ev 1.269

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 0.22011495352651722

OPENEYE_Name (4~{S})-2-propanimidoyl-4,5-dihydrothiazole-4-carboxylate

SMILES C1(=NC(CS1)C(=O)[O-])C(=N)CC

Canonical_SMILES CCC(=N)C1=N[C@H](CS1)C(=O)O

InChI 1/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h5,8H,2-3H2,1H3,(H,10,11)/p-1/fC7H9N2O2S/q-1

InChI_3D 1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h5,8H,2-3H2,1H3,(H,10,11)/b8-4+/t5-/m1/s1

AuxInfo 1/1/N:6,7,4,2,5,1,3,9,8,10,11,12/E:(10,11)/F:m/E:m/rA:21cCCCCCCCNNO-OSHHHHHHHHH/rB:s1;;;s3s4;;s2s6;d1s5;w2;s3;d3;s1s4;s4;s4;s5;s6;s6;s6;s7;s7;s9;/rC:1.3131,.9519,0;2.2646,1.2597,0;.1036,-.9946,0;-.3065,.9519,0;;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;3.0068,.5895,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;2.1941,3.32,0;3.1719,3.1108,0;2.7876,3.7043,0;1.9848,2.3421,0;2.9627,2.1329,0;3.4826,.7434,0;

Duplicates DB02940_p0_t1;DB02940_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p0_t1.sdf

Formula	C₇H₉N₂O₂S
MW	185.22
InChIKey	FNIHMWFGBWWFFU-WHDOXWDKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2
logP	0.55
PSA	98.81
MR	53.6135
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.27587
PM7_Total_Energy_ev	-2121.95291
PM7_Electronic_Energy_ev	-10793.37328
PM7_Dipole_Debye	14.20013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.927
PM7_LUMO_Energy_ev	2.389
PM7_COSMO_Area_square_ang	206.82
PM7_COSMO_Volue_cubic_ang	213.69
PM7_Electron_Affinity_ev	-2.389
PM7_Ionization_Energy_ev	4.927
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-1.269
PM7_Electronigativity_ev	1.269
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	0.22011495352651722
OPENEYE_Name	(4~{S})-2-propanimidoyl-4,5-dihydrothiazole-4-carboxylate
SMILES	C1(=NC(CS1)C(=O)[O-])C(=N)CC
Canonical_SMILES	CCC(=N)C1=N[C@H](CS1)C(=O)O
InChI	1/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h5,8H,2-3H2,1H3,(H,10,11)/p-1/fC7H9N2O2S/q-1
InChI_3D	1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h5,8H,2-3H2,1H3,(H,10,11)/b8-4+/t5-/m1/s1
AuxInfo	1/1/N:6,7,4,2,5,1,3,9,8,10,11,12/E:(10,11)/F:m/E:m/rA:21cCCCCCCCNNO-OSHHHHHHHHH/rB:s1;;;s3s4;;s2s6;d1s5;w2;s3;d3;s1s4;s4;s4;s5;s6;s6;s6;s7;s7;s9;/rC:1.3131,.9519,0;2.2646,1.2597,0;.1036,-.9946,0;-.3065,.9519,0;;2.683,3.2154,0;2.4738,2.2375,0;1.0014,0,0;3.0068,.5895,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;2.1941,3.32,0;3.1719,3.1108,0;2.7876,3.7043,0;1.9848,2.3421,0;2.9627,2.1329,0;3.4826,.7434,0;
Duplicates	DB02940_p0_t1;DB02940_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p0_t1.sdf