CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194696 (107873)

Formula C₉H₇ClFN₃S₂

MW 275.75

InChIKey TZKGWLRADCGDOZ-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.7863

PSA 105.34

MR 65.4894

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.45058

PM7_Total_Energy_ev -2843.44486

PM7_Electronic_Energy_ev -15429.99247

PM7_Dipole_Debye 3.22277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -1.401

PM7_COSMO_Area_square_ang 261.48

PM7_COSMO_Volue_cubic_ang 279.93

PM7_Electron_Affinity_ev 1.401

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.176

PM7_Global_Hardness_ev 3.588

PM7_Global_Softness_ev 0.2787068004459309

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -0.897

PM7_Electrophilicity_ev 3.4685229933110366

OPENEYE_Name 5-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

SMILES c1cc(c(c(c1)Cl)CSc2nnc(s2)N)F

Canonical_SMILES Nc1nnc(s1)SCc1c(F)cccc1Cl

InChI 1/C9H7ClFN3S2/c10-6-2-1-3-7(11)5(6)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)/f/h12H2

InChI_3D 1S/C9H7ClFN3S2/c10-6-2-1-3-7(11)5(6)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)

AuxInfo 1/1/N:1,3,2,9,4,6,5,7,8,16,13,12,10,11,15,14/F:m/rA:23nCCCCCCCCCNNNFSSClHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s4;d7;d8s10;s7;s5;s7s8;s8s9;s6;s1;s2;s3;s9;s9;s12;s12;/rC:-5.5403,-2.3792,0;-4.5873,-2.6823,0;-5.7526,-1.3967,0;-4.0567,-1.0302,0;-3.8444,-2.0128,0;-5.0119,-.7172,0;;-1.6198,0,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;-2.8928,-2.32,0;-.8125,.5908,0;-2.571,.3086,0;-5.2231,.2602,0;-5.9102,-2.7156,0;-4.4817,-3.171,0;-6.2291,-1.2452,0;-3.6486,.0106,0;-2.9791,-.7322,0;1.0561,.7966,0;1.3226,-.0274,0;

Duplicates ChEBI194696

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194696.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194696.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194696.sdf

Formula	C₉H₇ClFN₃S₂
MW	275.75
InChIKey	TZKGWLRADCGDOZ-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.7863
PSA	105.34
MR	65.4894
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.45058
PM7_Total_Energy_ev	-2843.44486
PM7_Electronic_Energy_ev	-15429.99247
PM7_Dipole_Debye	3.22277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-1.401
PM7_COSMO_Area_square_ang	261.48
PM7_COSMO_Volue_cubic_ang	279.93
PM7_Electron_Affinity_ev	1.401
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.176
PM7_Global_Hardness_ev	3.588
PM7_Global_Softness_ev	0.2787068004459309
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-0.897
PM7_Electrophilicity_ev	3.4685229933110366
OPENEYE_Name	5-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILES	c1cc(c(c(c1)Cl)CSc2nnc(s2)N)F
Canonical_SMILES	Nc1nnc(s1)SCc1c(F)cccc1Cl
InChI	1/C9H7ClFN3S2/c10-6-2-1-3-7(11)5(6)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)/f/h12H2
InChI_3D	1S/C9H7ClFN3S2/c10-6-2-1-3-7(11)5(6)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)
AuxInfo	1/1/N:1,3,2,9,4,6,5,7,8,16,13,12,10,11,15,14/F:m/rA:23nCCCCCCCCCNNNFSSClHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s4;d7;d8s10;s7;s5;s7s8;s8s9;s6;s1;s2;s3;s9;s9;s12;s12;/rC:-5.5403,-2.3792,0;-4.5873,-2.6823,0;-5.7526,-1.3967,0;-4.0567,-1.0302,0;-3.8444,-2.0128,0;-5.0119,-.7172,0;;-1.6198,0,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;-2.8928,-2.32,0;-.8125,.5908,0;-2.571,.3086,0;-5.2231,.2602,0;-5.9102,-2.7156,0;-4.4817,-3.171,0;-6.2291,-1.2452,0;-3.6486,.0106,0;-2.9791,-.7322,0;1.0561,.7966,0;1.3226,-.0274,0;
Duplicates	ChEBI194696
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194696.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194696.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194696.sdf