CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194936 (108124)

Formula C₇H₇N₃S₂

MW 197.27

InChIKey MXSQSTRMPKEEDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.0507

PSA 84.25

MR 50.957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.84053

PM7_Total_Energy_ev -1864.38103

PM7_Electronic_Energy_ev -9636.88818

PM7_Dipole_Debye 3.12007

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -1.746

PM7_COSMO_Area_square_ang 210.76

PM7_COSMO_Volue_cubic_ang 214.48

PM7_Electron_Affinity_ev 1.746

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -5.332

PM7_Electronigativity_ev 5.332

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 3.964058003346347

OPENEYE_Name 2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole

SMILES c1ccn(c1)c2nnc(s2)SC

Canonical_SMILES CSc1nnc(s1)n1cccc1

InChI 1/C7H7N3S2/c1-11-7-9-8-6(12-7)10-4-2-3-5-10/h2-5H,1H3

InChI_3D 1S/C7H7N3S2/c1-11-7-9-8-6(12-7)10-4-2-3-5-10/h2-5H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,12,11/E:(2,3)(4,5)/rA:19nCCCCCCCNNNSSHHHHHHH/rB:s1;d1;d2;;;;d5;d6s8;s3s4s5;s5s6;s6s7;s1;s2;s3;s4;s7;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;-.0015,4.0831,0;-.182,5.8057,0;1.3081,3.1334,0;.9985,4.0858,0;.5008,1.5426,0;-.3138,3.1327,0;-.589,4.8922,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;.2747,5.6022,0;-.6387,6.0092,0;.0215,6.2624,0;

Duplicates ChEBI194936

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194936.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194936.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194936.sdf

Formula	C₇H₇N₃S₂
MW	197.27
InChIKey	MXSQSTRMPKEEDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.0507
PSA	84.25
MR	50.957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.84053
PM7_Total_Energy_ev	-1864.38103
PM7_Electronic_Energy_ev	-9636.88818
PM7_Dipole_Debye	3.12007
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-1.746
PM7_COSMO_Area_square_ang	210.76
PM7_COSMO_Volue_cubic_ang	214.48
PM7_Electron_Affinity_ev	1.746
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-5.332
PM7_Electronigativity_ev	5.332
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	3.964058003346347
OPENEYE_Name	2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole
SMILES	c1ccn(c1)c2nnc(s2)SC
Canonical_SMILES	CSc1nnc(s1)n1cccc1
InChI	1/C7H7N3S2/c1-11-7-9-8-6(12-7)10-4-2-3-5-10/h2-5H,1H3
InChI_3D	1S/C7H7N3S2/c1-11-7-9-8-6(12-7)10-4-2-3-5-10/h2-5H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,12,11/E:(2,3)(4,5)/rA:19nCCCCCCCNNNSSHHHHHHH/rB:s1;d1;d2;;;;d5;d6s8;s3s4s5;s5s6;s6s7;s1;s2;s3;s4;s7;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;-.0015,4.0831,0;-.182,5.8057,0;1.3081,3.1334,0;.9985,4.0858,0;.5008,1.5426,0;-.3138,3.1327,0;-.589,4.8922,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;.2747,5.6022,0;-.6387,6.0092,0;.0215,6.2624,0;
Duplicates	ChEBI194936
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194936.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194936.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194936.sdf