CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187305 (2529199)

Formula C₉H₇N₅S

MW 217.25

InChIKey XLVRZABZGDKROM-FSHPWJEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 2.2448

PSA 108.72

MR 59.4011

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.63921

PM7_Total_Energy_ev -2305.18833

PM7_Electronic_Energy_ev -12974.20885

PM7_Dipole_Debye 6.34476

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -1.426

PM7_COSMO_Area_square_ang 224.54

PM7_COSMO_Volue_cubic_ang 232.41

PM7_Electron_Affinity_ev 1.426

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 7.407

PM7_Global_Hardness_ev 3.7035

PM7_Global_Softness_ev 0.27001485081679494

PM7_Chemical_Potential_ev -5.1295

PM7_Electronigativity_ev 5.1295

PM7_Back_Donation_Energy_ev -0.925875

PM7_Electrophilicity_ev 3.5522843593897666

OPENEYE_Name 5-(1~{H}-indazol-5-yl)-1,3,4-thiadiazol-2-amine

SMILES c1cc2c(cc1c3nnc(s3)N)cn[nH]2

Canonical_SMILES Nc1nnc(s1)c1ccc2c(c1)cn[nH]2

InChI 1/C9H7N5S/c10-9-14-13-8(15-9)5-1-2-7-6(3-5)4-11-12-7/h1-4H,(H2,10,14)(H,11,12)/f/h12H,10H2

InChI_3D 1S/C9H7N5S/c10-9-14-13-8(15-9)5-1-2-7-6(3-5)4-11-12-7/h1-4H,(H2,10,14)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,14,10,13,11,12,15/F:m/rA:22nCCCCCCCCCNNNNNSHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;s6;;d4;d8;d9s11;s7s10;s9;s8s9;s1;s2;s3;s4;s13;s14;s14;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-.8653,-.5012,0;-2.4488,-.8424,0;3.2858,.5022,0;-.9696,-1.4973,0;-1.9487,-1.7083,0;2.6938,1.3168,0;-3.4436,-.7411,0;-1.784,-.0948,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;2.8483,1.7923,0;-3.7362,-1.1466,0;-3.6485,-.285,0;

Duplicates CHEMBL5187305

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187305.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187305.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187305.sdf

Formula	C₉H₇N₅S
MW	217.25
InChIKey	XLVRZABZGDKROM-FSHPWJEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	2.2448
PSA	108.72
MR	59.4011
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.63921
PM7_Total_Energy_ev	-2305.18833
PM7_Electronic_Energy_ev	-12974.20885
PM7_Dipole_Debye	6.34476
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-1.426
PM7_COSMO_Area_square_ang	224.54
PM7_COSMO_Volue_cubic_ang	232.41
PM7_Electron_Affinity_ev	1.426
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	7.407
PM7_Global_Hardness_ev	3.7035
PM7_Global_Softness_ev	0.27001485081679494
PM7_Chemical_Potential_ev	-5.1295
PM7_Electronigativity_ev	5.1295
PM7_Back_Donation_Energy_ev	-0.925875
PM7_Electrophilicity_ev	3.5522843593897666
OPENEYE_Name	5-(1~{H}-indazol-5-yl)-1,3,4-thiadiazol-2-amine
SMILES	c1cc2c(cc1c3nnc(s3)N)cn[nH]2
Canonical_SMILES	Nc1nnc(s1)c1ccc2c(c1)cn[nH]2
InChI	1/C9H7N5S/c10-9-14-13-8(15-9)5-1-2-7-6(3-5)4-11-12-7/h1-4H,(H2,10,14)(H,11,12)/f/h12H,10H2
InChI_3D	1S/C9H7N5S/c10-9-14-13-8(15-9)5-1-2-7-6(3-5)4-11-12-7/h1-4H,(H2,10,14)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,14,10,13,11,12,15/F:m/rA:22nCCCCCCCCCNNNNNSHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;s6;;d4;d8;d9s11;s7s10;s9;s8s9;s1;s2;s3;s4;s13;s14;s14;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-.8653,-.5012,0;-2.4488,-.8424,0;3.2858,.5022,0;-.9696,-1.4973,0;-1.9487,-1.7083,0;2.6938,1.3168,0;-3.4436,-.7411,0;-1.784,-.0948,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;2.8483,1.7923,0;-3.7362,-1.1466,0;-3.6485,-.285,0;
Duplicates	CHEMBL5187305
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187305.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187305.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187305.sdf