CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194713 (107888)

Formula C₉H₆F₂N₂S

MW 212.22

InChIKey NDCSJUJQMRFHEX-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

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 2.47

logP 3.2517

PSA 67.15

MR 51.8704

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.67045

PM7_Total_Energy_ev -2666.08183

PM7_Electronic_Energy_ev -12816.48601

PM7_Dipole_Debye 4.90245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 215.3

PM7_COSMO_Volue_cubic_ang 219.8

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 3.0884596483318303

OPENEYE_Name 4-(3,4-difluorophenyl)thiazol-2-amine

SMILES c1cc(c(cc1c2csc(n2)N)F)F

Canonical_SMILES Nc1scc(n1)c1ccc(c(c1)F)F

InChI 1/C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)/f/h12H2

InChI_3D 1S/C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,13,11,10,14/F:m/rA:20nCCCCCCCCCNNFFSHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4s5;;s8d9;s9;s6;s7;s4s9;s1;s2;s3;s4;s11;s11;/rC:-.1846,-1.7229,0;-.77,-2.5338,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;-1.7697,-2.4288,0;-2.1841,-1.513,0;;1.3131,.9519,0;1.0014,0,0;2.2646,1.2597,0;-2.355,-3.2396,0;-3.1786,-1.4086,0;.5007,1.5426,0;.3126,-1.7751,0;-.5659,-2.9902,0;-1.7906,-.2459,0;-.7821,1.1062,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates ChEBI194713

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194713.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194713.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194713.sdf

Formula	C₉H₆F₂N₂S
MW	212.22
InChIKey	NDCSJUJQMRFHEX-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
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	2.47
logP	3.2517
PSA	67.15
MR	51.8704
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.67045
PM7_Total_Energy_ev	-2666.08183
PM7_Electronic_Energy_ev	-12816.48601
PM7_Dipole_Debye	4.90245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	215.3
PM7_COSMO_Volue_cubic_ang	219.8
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	3.0884596483318303
OPENEYE_Name	4-(3,4-difluorophenyl)thiazol-2-amine
SMILES	c1cc(c(cc1c2csc(n2)N)F)F
Canonical_SMILES	Nc1scc(n1)c1ccc(c(c1)F)F
InChI	1/C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)/f/h12H2
InChI_3D	1S/C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,13,11,10,14/F:m/rA:20nCCCCCCCCCNNFFSHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4s5;;s8d9;s9;s6;s7;s4s9;s1;s2;s3;s4;s11;s11;/rC:-.1846,-1.7229,0;-.77,-2.5338,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;-1.7697,-2.4288,0;-2.1841,-1.513,0;;1.3131,.9519,0;1.0014,0,0;2.2646,1.2597,0;-2.355,-3.2396,0;-3.1786,-1.4086,0;.5007,1.5426,0;.3126,-1.7751,0;-.5659,-2.9902,0;-1.7906,-.2459,0;-.7821,1.1062,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	ChEBI194713
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194713.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194713.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194713.sdf