CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34598_m1 (11100)

Formula C₁₀H₁₀N₂OS

MW 206.26

InChIKey UTHOTQDPKFKRKG-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.9737

PSA 73.39

MR 58.6467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.71831

PM7_Total_Energy_ev -2207.11084

PM7_Electronic_Energy_ev -12465.08814

PM7_Dipole_Debye 2.78928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.132

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 228.91

PM7_COSMO_Volue_cubic_ang 234.97

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.132

PM7_Energy_Gap_ev 7.486

PM7_Global_Hardness_ev 3.743

PM7_Global_Softness_ev 0.2671653753673524

PM7_Chemical_Potential_ev -4.389

PM7_Electronigativity_ev 4.389

PM7_Back_Donation_Energy_ev -0.93575

PM7_Electrophilicity_ev 2.573246192893401

OPENEYE_Name 5-methyl-2-(thiazol-2-ylamino)phenol

SMILES c1cc(c(cc1C)O)Nc2nccs2

Canonical_SMILES Cc1ccc(c(c1)O)Nc1nccs1

InChI 1/C10H10N2OS/c1-7-2-3-8(9(13)6-7)12-10-11-4-5-14-10/h2-6,13H,1H3,(H,11,12)/f/h12H

InChI_3D 1S/C10H10N2OS/c1-7-2-3-8(9(13)6-7)12-10-11-4-5-14-10/h2-6,13H,1H3,(H,11,12)

AuxInfo 1/1/N:10,1,2,4,5,3,6,7,8,9,11,12,13,14/F:m/rA:24nCCCCCCCCCCNNOSHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3d7;;s6;s4d9;s7s9;s8;s5s9;s1;s2;s3;s4;s5;s10;s10;s10;s12;s13;/rC:3.5359,-1.063,0;2.7936,-.3928,0;4.7023,.2216,0;;-.3065,.9519,0;4.4892,-.7608,0;3.0068,.5895,0;3.9623,.9017,0;1.3131,.9519,0;5.2285,-1.4342,0;1.0014,0,0;2.2646,1.2597,0;4.1744,1.8789,0;.5007,1.5426,0;3.4298,-1.5516,0;2.3177,-.546,0;5.179,.3726,0;-.2944,-.4041,0;-.7821,1.1062,0;5.5651,-1.0645,0;4.8918,-1.8038,0;5.5981,-1.7708,0;2.3692,1.7486,0;3.8042,2.2151,0;

Duplicates ChEBI34598_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34598_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34598_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34598_m1.sdf

Formula	C₁₀H₁₀N₂OS
MW	206.26
InChIKey	UTHOTQDPKFKRKG-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.9737
PSA	73.39
MR	58.6467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.71831
PM7_Total_Energy_ev	-2207.11084
PM7_Electronic_Energy_ev	-12465.08814
PM7_Dipole_Debye	2.78928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.132
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	228.91
PM7_COSMO_Volue_cubic_ang	234.97
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.132
PM7_Energy_Gap_ev	7.486
PM7_Global_Hardness_ev	3.743
PM7_Global_Softness_ev	0.2671653753673524
PM7_Chemical_Potential_ev	-4.389
PM7_Electronigativity_ev	4.389
PM7_Back_Donation_Energy_ev	-0.93575
PM7_Electrophilicity_ev	2.573246192893401
OPENEYE_Name	5-methyl-2-(thiazol-2-ylamino)phenol
SMILES	c1cc(c(cc1C)O)Nc2nccs2
Canonical_SMILES	Cc1ccc(c(c1)O)Nc1nccs1
InChI	1/C10H10N2OS/c1-7-2-3-8(9(13)6-7)12-10-11-4-5-14-10/h2-6,13H,1H3,(H,11,12)/f/h12H
InChI_3D	1S/C10H10N2OS/c1-7-2-3-8(9(13)6-7)12-10-11-4-5-14-10/h2-6,13H,1H3,(H,11,12)
AuxInfo	1/1/N:10,1,2,4,5,3,6,7,8,9,11,12,13,14/F:m/rA:24nCCCCCCCCCCNNOSHHHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3d7;;s6;s4d9;s7s9;s8;s5s9;s1;s2;s3;s4;s5;s10;s10;s10;s12;s13;/rC:3.5359,-1.063,0;2.7936,-.3928,0;4.7023,.2216,0;;-.3065,.9519,0;4.4892,-.7608,0;3.0068,.5895,0;3.9623,.9017,0;1.3131,.9519,0;5.2285,-1.4342,0;1.0014,0,0;2.2646,1.2597,0;4.1744,1.8789,0;.5007,1.5426,0;3.4298,-1.5516,0;2.3177,-.546,0;5.179,.3726,0;-.2944,-.4041,0;-.7821,1.1062,0;5.5651,-1.0645,0;4.8918,-1.8038,0;5.5981,-1.7708,0;2.3692,1.7486,0;3.8042,2.2151,0;
Duplicates	ChEBI34598_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34598_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34598_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34598_m1.sdf