CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187718 (2529648)

Formula C₅H₇N₃S

MW 141.19

InChIKey AVLUMBXGKFNNAS-MDVJYLRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 1

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 1.03

logP 1.5789

PSA 80.04

MR 36.7794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.24726

PM7_Total_Energy_ev -1441.99851

PM7_Electronic_Energy_ev -6626.26842

PM7_Dipole_Debye 4.78798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 167.29

PM7_COSMO_Volue_cubic_ang 163.16

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -5.298

PM7_Electronigativity_ev 5.298

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 3.533333836858006

OPENEYE_Name 5-cyclopropyl-1,3,4-thiadiazol-2-amine

SMILES c1(nnc(s1)N)C2CC2

Canonical_SMILES Nc1nnc(s1)C1CC1

InChI 1/C5H7N3S/c6-5-8-7-4(9-5)3-1-2-3/h3H,1-2H2,(H2,6,8)/f/h6H2

InChI_3D 1S/C5H7N3S/c6-5-8-7-4(9-5)3-1-2-3/h3H,1-2H2,(H2,6,8)

AuxInfo 1/1/N:3,4,5,1,2,8,6,7,9/E:(1,2)/F:m/E:m/rA:16nCCCCCNNNSHHHHHHH/rB:;;s3;s1s3s4;d1;d2s6;s2;s1s2;s3;s3;s4;s4;s5;s8;s8;/rC:;-1.6198,0,0;1.4212,-.5772,0;1.9527,.2699,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-.8125,.5908,0;1.7923,-.9123,0;1.0269,-.8847,0;2.0578,.7587,0;2.4159,.0816,0;.883,.803,0;-2.9424,-.0261,0;-2.6751,.7977,0;

Duplicates CHEMBL5187718

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187718.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187718.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187718.sdf

Formula	C₅H₇N₃S
MW	141.19
InChIKey	AVLUMBXGKFNNAS-MDVJYLRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	1
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	1.03
logP	1.5789
PSA	80.04
MR	36.7794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.24726
PM7_Total_Energy_ev	-1441.99851
PM7_Electronic_Energy_ev	-6626.26842
PM7_Dipole_Debye	4.78798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	167.29
PM7_COSMO_Volue_cubic_ang	163.16
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-5.298
PM7_Electronigativity_ev	5.298
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	3.533333836858006
OPENEYE_Name	5-cyclopropyl-1,3,4-thiadiazol-2-amine
SMILES	c1(nnc(s1)N)C2CC2
Canonical_SMILES	Nc1nnc(s1)C1CC1
InChI	1/C5H7N3S/c6-5-8-7-4(9-5)3-1-2-3/h3H,1-2H2,(H2,6,8)/f/h6H2
InChI_3D	1S/C5H7N3S/c6-5-8-7-4(9-5)3-1-2-3/h3H,1-2H2,(H2,6,8)
AuxInfo	1/1/N:3,4,5,1,2,8,6,7,9/E:(1,2)/F:m/E:m/rA:16nCCCCCNNNSHHHHHHH/rB:;;s3;s1s3s4;d1;d2s6;s2;s1s2;s3;s3;s4;s4;s5;s8;s8;/rC:;-1.6198,0,0;1.4212,-.5772,0;1.9527,.2699,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-.8125,.5908,0;1.7923,-.9123,0;1.0269,-.8847,0;2.0578,.7587,0;2.4159,.0816,0;.883,.803,0;-2.9424,-.0261,0;-2.6751,.7977,0;
Duplicates	CHEMBL5187718
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187718.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187718.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187718.sdf