CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02940_p0_t0 (3215)

Formula C₇H₁₀N₂O₂S

MW 186.23

InChIKey FDEYZMSECWCRCN-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.8

logP 0.5833

PSA 100.98

MR 52.2562

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.03317

PM7_Total_Energy_ev -2133.87562

PM7_Electronic_Energy_ev -10992.08047

PM7_Dipole_Debye 3.15974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -1.099

PM7_COSMO_Area_square_ang 207.94

PM7_COSMO_Volue_cubic_ang 210.67

PM7_Electron_Affinity_ev 1.099

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 3.0908163153572406

OPENEYE_Name (4~{S})-2-[(~{Z})-1-aminoprop-1-enyl]-4,5-dihydrothiazole-4-carboxylic acid

SMILES C1(=NC(CS1)C(=O)O)C(=CC)N

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

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/h10H

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)/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:7,2,5,3,6,1,4,9,8,11,10,12/rA:22cCCCCCCCNNOOSHHHHHHHHHH/rB:;s1w2;;;s4s5;s2;d1s6;s3;d4;s4;s1s5;s2;s5;s5;s6;s7;s7;s7;s9;s9;s11;/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;2.9022,.1006,0;3.4826,.7434,0;1.0687,-1.8995,0;

Duplicates DB02940_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p0_t0.sdf

Formula	C₇H₁₀N₂O₂S
MW	186.23
InChIKey	FDEYZMSECWCRCN-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.8
logP	0.5833
PSA	100.98
MR	52.2562
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.03317
PM7_Total_Energy_ev	-2133.87562
PM7_Electronic_Energy_ev	-10992.08047
PM7_Dipole_Debye	3.15974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-1.099
PM7_COSMO_Area_square_ang	207.94
PM7_COSMO_Volue_cubic_ang	210.67
PM7_Electron_Affinity_ev	1.099
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	3.0908163153572406
OPENEYE_Name	(4~{S})-2-[(~{Z})-1-aminoprop-1-enyl]-4,5-dihydrothiazole-4-carboxylic acid
SMILES	C1(=NC(CS1)C(=O)O)C(=CC)N
Canonical_SMILES	C/C=C(/C1=N[C@H](CS1)C(=O)O)N
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/h10H
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)/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:7,2,5,3,6,1,4,9,8,11,10,12/rA:22cCCCCCCCNNOOSHHHHHHHHHH/rB:;s1w2;;;s4s5;s2;d1s6;s3;d4;s4;s1s5;s2;s5;s5;s6;s7;s7;s7;s9;s9;s11;/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;2.9022,.1006,0;3.4826,.7434,0;1.0687,-1.8995,0;
Duplicates	DB02940_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02940_p0_t0.sdf