CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183786 (98574)

Formula C₁₁H₁₀N₂O₂S

MW 234.27

InChIKey REVWBJBCAIBQGE-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 2.5264

PSA 90.46

MR 62.866

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.41484

PM7_Total_Energy_ev -2625.42468

PM7_Electronic_Energy_ev -14771.30209

PM7_Dipole_Debye 4.71154

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.952

PM7_COSMO_Area_square_ang 255.09

PM7_COSMO_Volue_cubic_ang 264.49

PM7_Electron_Affinity_ev 0.952

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 3.0490236098852606

OPENEYE_Name 2-(benzylamino)thiazole-5-carboxylic acid

SMILES c1ccc(cc1)CNc2ncc(s2)C(=O)O

Canonical_SMILES OC(=O)c1cnc(s1)NCc1ccccc1

InChI 1/C11H10N2O2S/c14-10(15)9-7-13-11(16-9)12-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C11H10N2O2S/c14-10(15)9-7-13-11(16-9)12-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,11,6,7,8,10,9,13,12,14,15,16/E:(2,3)(4,5)(14,15)/F:1,2,3,4,5,11,6,7,8,10,9,13,12,15,14,16/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s8;s7;s6d9;s9s11;d10;s10;s8s9;s1;s2;s3;s4;s5;s6;s11;s11;s13;s15;/rC:3.1036,5.1813,0;3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;;2.683,3.2154,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;-1.466,2.2386,0;-2.0006,.5911,0;.5007,1.5426,0;3.2082,5.6702,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.2944,-.4041,0;2.9627,2.1329,0;1.9848,2.3421,0;2.6357,.9246,0;-2.4762,.7455,0;

Duplicates ChEBI183786

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183786.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183786.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183786.sdf

Formula	C₁₁H₁₀N₂O₂S
MW	234.27
InChIKey	REVWBJBCAIBQGE-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	2.5264
PSA	90.46
MR	62.866
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.41484
PM7_Total_Energy_ev	-2625.42468
PM7_Electronic_Energy_ev	-14771.30209
PM7_Dipole_Debye	4.71154
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.952
PM7_COSMO_Area_square_ang	255.09
PM7_COSMO_Volue_cubic_ang	264.49
PM7_Electron_Affinity_ev	0.952
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	3.0490236098852606
OPENEYE_Name	2-(benzylamino)thiazole-5-carboxylic acid
SMILES	c1ccc(cc1)CNc2ncc(s2)C(=O)O
Canonical_SMILES	OC(=O)c1cnc(s1)NCc1ccccc1
InChI	1/C11H10N2O2S/c14-10(15)9-7-13-11(16-9)12-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C11H10N2O2S/c14-10(15)9-7-13-11(16-9)12-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,11,6,7,8,10,9,13,12,14,15,16/E:(2,3)(4,5)(14,15)/F:1,2,3,4,5,11,6,7,8,10,9,13,12,15,14,16/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s8;s7;s6d9;s9s11;d10;s10;s8s9;s1;s2;s3;s4;s5;s6;s11;s11;s13;s15;/rC:3.1036,5.1813,0;3.8478,4.5133,0;2.1512,4.8763,0;3.6375,3.5304,0;1.9409,3.8934,0;;2.683,3.2154,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;2.4738,2.2375,0;1.0014,0,0;2.2646,1.2597,0;-1.466,2.2386,0;-2.0006,.5911,0;.5007,1.5426,0;3.2082,5.6702,0;4.3233,4.6679,0;1.7806,5.2119,0;4.0096,3.1964,0;1.4647,3.7409,0;-.2944,-.4041,0;2.9627,2.1329,0;1.9848,2.3421,0;2.6357,.9246,0;-2.4762,.7455,0;
Duplicates	ChEBI183786
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183786.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183786.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183786.sdf