CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194921 (108108)

Formula C₁₀H₁₀N₂S

MW 190.26

InChIKey CPHZPWZSSBCSAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.2819

PSA 67.15

MR 56.9204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.08909

PM7_Total_Energy_ev -1911.99763

PM7_Electronic_Energy_ev -10701.05895

PM7_Dipole_Debye 0.83967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.279

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 220.28

PM7_COSMO_Volue_cubic_ang 224.92

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.279

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 2.705043453724605

OPENEYE_Name 3-(2-methylthiazol-4-yl)aniline

SMILES c1cc(cc(c1)N)c2csc(n2)C

Canonical_SMILES Nc1cccc(c1)c1csc(n1)C

InChI 1/C10H10N2S/c1-7-12-10(6-13-7)8-3-2-4-9(11)5-8/h2-6H,11H2,1H3

InChI_3D 1S/C10H10N2S/c1-7-12-10(6-13-7)8-3-2-4-9(11)5-8/h2-6H,11H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,9,6,7,8,12,11,13/rA:23nCCCCCCCCCCNNSHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;s9;s8d9;s7;s5s9;s1;s2;s3;s4;s5;s10;s10;s10;s12;s12;/rC:-.77,-2.5338,0;-.1846,-1.7229,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1841,-1.513,0;;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;-3.1786,-1.4086,0;.5007,1.5426,0;-.5659,-2.9902,0;.3126,-1.7751,0;-2.0624,-2.8342,0;-1.7906,-.2459,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-3.4724,-1.8132,0;-3.382,-.9519,0;

Duplicates ChEBI194921

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194921.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194921.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194921.sdf

Formula	C₁₀H₁₀N₂S
MW	190.26
InChIKey	CPHZPWZSSBCSAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.2819
PSA	67.15
MR	56.9204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.08909
PM7_Total_Energy_ev	-1911.99763
PM7_Electronic_Energy_ev	-10701.05895
PM7_Dipole_Debye	0.83967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.279
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	220.28
PM7_COSMO_Volue_cubic_ang	224.92
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.279
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	2.705043453724605
OPENEYE_Name	3-(2-methylthiazol-4-yl)aniline
SMILES	c1cc(cc(c1)N)c2csc(n2)C
Canonical_SMILES	Nc1cccc(c1)c1csc(n1)C
InChI	1/C10H10N2S/c1-7-12-10(6-13-7)8-3-2-4-9(11)5-8/h2-6H,11H2,1H3
InChI_3D	1S/C10H10N2S/c1-7-12-10(6-13-7)8-3-2-4-9(11)5-8/h2-6H,11H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,9,6,7,8,12,11,13/rA:23nCCCCCCCCCCNNSHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;s9;s8d9;s7;s5s9;s1;s2;s3;s4;s5;s10;s10;s10;s12;s12;/rC:-.77,-2.5338,0;-.1846,-1.7229,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1841,-1.513,0;;1.3131,.9519,0;2.2646,1.2597,0;1.0014,0,0;-3.1786,-1.4086,0;.5007,1.5426,0;-.5659,-2.9902,0;.3126,-1.7751,0;-2.0624,-2.8342,0;-1.7906,-.2459,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-3.4724,-1.8132,0;-3.382,-.9519,0;
Duplicates	ChEBI194921
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194921.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194921.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194921.sdf