CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02940_p7_t0 (3217)

Formula C₇H₁₀N₂O₂S

MW 186.23

InChIKey FDEYZMSECWCRCN-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.09

logP -0.8338

PSA 102.6

MR 53.5139

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.1995

PM7_Total_Energy_ev -2132.5078

PM7_Electronic_Energy_ev -11483.82906

PM7_Dipole_Debye 11.26909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 197.94

PM7_COSMO_Volue_cubic_ang 207.94

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.408

PM7_Global_Hardness_ev 3.704

PM7_Global_Softness_ev 0.26997840172786175

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -0.926

PM7_Electrophilicity_ev 3.4521124460043198

OPENEYE_Name (4~{S})-2-[(~{Z})-1-azaniumylprop-1-enyl]-4,5-dihydrothiazole-4-carboxylate

SMILES C1(=NC(CS1)C(=O)[O-])C(=CC)[NH3+]

Canonical_SMILES C/C=C([NH3+])/C1=N[C@H](CS1)C(=O)O

InChI 1/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/f/h8H

InChI_3D 1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/p+1/b4-2-/t5-/m1/s1

AuxInfo 1/1/N:7,2,5,3,6,1,4,9,8,10,11,12/E:(10,11)/F:m/E:m/rA:22cCCCCCCCNN+OO-SHHHHHHHHHH/rB:;s1w2;;;s4s5;s2;d1s6;s3;d4;s4;s1s5;s2;s5;s5;s6;s7;s7;s7;s9;s9;s9;/rC:1.3131,.9519,0;2.4738,2.2375,0;2.2646,1.2597,0;.1036,-.9946,0;-.3065,.9519,0;;3.4252,2.5453,0;1.0014,0,0;3.0068,.5895,0;-.7059,-1.5817,0;1.0168,-1.4022,0;.5007,1.5426,0;2.1026,2.5726,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;3.2714,3.021,0;3.5791,2.0695,0;3.901,2.6992,0;2.6718,.2184,0;3.3419,.9607,0;3.3779,.2545,0;

Duplicates DB02940_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p7_t0.sdf

Formula	C₇H₁₀N₂O₂S
MW	186.23
InChIKey	FDEYZMSECWCRCN-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.09
logP	-0.8338
PSA	102.6
MR	53.5139
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.1995
PM7_Total_Energy_ev	-2132.5078
PM7_Electronic_Energy_ev	-11483.82906
PM7_Dipole_Debye	11.26909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	197.94
PM7_COSMO_Volue_cubic_ang	207.94
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.408
PM7_Global_Hardness_ev	3.704
PM7_Global_Softness_ev	0.26997840172786175
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-0.926
PM7_Electrophilicity_ev	3.4521124460043198
OPENEYE_Name	(4~{S})-2-[(~{Z})-1-azaniumylprop-1-enyl]-4,5-dihydrothiazole-4-carboxylate
SMILES	C1(=NC(CS1)C(=O)[O-])C(=CC)[NH3+]
Canonical_SMILES	C/C=C([NH3+])/C1=N[C@H](CS1)C(=O)O
InChI	1/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/f/h8H
InChI_3D	1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/p+1/b4-2-/t5-/m1/s1
AuxInfo	1/1/N:7,2,5,3,6,1,4,9,8,10,11,12/E:(10,11)/F:m/E:m/rA:22cCCCCCCCNN+OO-SHHHHHHHHHH/rB:;s1w2;;;s4s5;s2;d1s6;s3;d4;s4;s1s5;s2;s5;s5;s6;s7;s7;s7;s9;s9;s9;/rC:1.3131,.9519,0;2.4738,2.2375,0;2.2646,1.2597,0;.1036,-.9946,0;-.3065,.9519,0;;3.4252,2.5453,0;1.0014,0,0;3.0068,.5895,0;-.7059,-1.5817,0;1.0168,-1.4022,0;.5007,1.5426,0;2.1026,2.5726,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;3.2714,3.021,0;3.5791,2.0695,0;3.901,2.6992,0;2.6718,.2184,0;3.3419,.9607,0;3.3779,.2545,0;
Duplicates	DB02940_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p7_t0.sdf