CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186424 (2528277)

Formula C₁₇H₁₃N₅O₂S

MW 351.38

InChIKey LJHIWXYBHYCZQJ-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.4952

PSA 116.32

MR 94.8524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.46661

PM7_Total_Energy_ev -3958.69006

PM7_Electronic_Energy_ev -28674.64095

PM7_Dipole_Debye 2.03253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -1.383

PM7_COSMO_Area_square_ang 342.69

PM7_COSMO_Volue_cubic_ang 382.45

PM7_Electron_Affinity_ev 1.383

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 3.502452321835995

OPENEYE_Name 5-[3-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine

SMILES c1cc2c(cc1c3nnc(s3)N)n(cn2)Cc4ccc5c(c4)OCO5

Canonical_SMILES Nc1nnc(s1)c1ccc2c(c1)n(cn2)Cc1ccc2c(c1)OCO2

InChI 1/C17H13N5O2S/c18-17-21-20-16(25-17)11-2-3-12-13(6-11)22(8-19-12)7-10-1-4-14-15(5-10)24-9-23-14/h1-6,8H,7,9H2,(H2,18,21)/f/h18H2

InChI_3D 1S/C17H13N5O2S/c18-17-21-20-16(25-17)11-2-3-12-13(6-11)22(8-19-12)7-10-1-4-14-15(5-10)24-9-23-14/h1-6,8H,7,9H2,(H2,18,21)

AuxInfo 1/1/N:2,1,3,4,6,5,17,7,16,9,8,10,11,12,13,14,15,22,18,19,20,21,23,24,25/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;s4;s6d12;s8;;;s9;d7s10;d14;d15s19;s7s11s17;s15;s12s16;s13s16;s14s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s22;s22;/rC:;2.64,3.9673,0;.868,-.4979,0;2.9465,4.9251,0;.868,1.5137,0;4.2904,3.4283,0;3.2858,.5022,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9317,5.1271,0;4.6045,4.3777,0;-.8675,1.5033,0;-1.9565,2.7023,0;5.4214,5.7877,0;3.0028,2.2678,0;2.6938,-.3126,0;-1.7817,1.0942,0;-2.455,1.8355,0;2.6938,1.3168,0;-2.3676,3.614,0;4.4367,5.9984,0;5.5252,4.7859,0;-.9764,2.5019,0;-.4327,-.2506,0;2.151,3.8626,0;.8677,-.9979,0;2.6125,5.2972,0;.868,2.0137,0;4.6242,3.056,0;3.7858,.5022,0;5.4743,6.2849,0;5.9214,5.787,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.8651,3.6639,0;-2.0756,4.0198,0;

Duplicates CHEMBL5186424

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186424.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186424.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186424.sdf

Formula	C₁₇H₁₃N₅O₂S
MW	351.38
InChIKey	LJHIWXYBHYCZQJ-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.4952
PSA	116.32
MR	94.8524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.46661
PM7_Total_Energy_ev	-3958.69006
PM7_Electronic_Energy_ev	-28674.64095
PM7_Dipole_Debye	2.03253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-1.383
PM7_COSMO_Area_square_ang	342.69
PM7_COSMO_Volue_cubic_ang	382.45
PM7_Electron_Affinity_ev	1.383
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	3.502452321835995
OPENEYE_Name	5-[3-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine
SMILES	c1cc2c(cc1c3nnc(s3)N)n(cn2)Cc4ccc5c(c4)OCO5
Canonical_SMILES	Nc1nnc(s1)c1ccc2c(c1)n(cn2)Cc1ccc2c(c1)OCO2
InChI	1/C17H13N5O2S/c18-17-21-20-16(25-17)11-2-3-12-13(6-11)22(8-19-12)7-10-1-4-14-15(5-10)24-9-23-14/h1-6,8H,7,9H2,(H2,18,21)/f/h18H2
InChI_3D	1S/C17H13N5O2S/c18-17-21-20-16(25-17)11-2-3-12-13(6-11)22(8-19-12)7-10-1-4-14-15(5-10)24-9-23-14/h1-6,8H,7,9H2,(H2,18,21)
AuxInfo	1/1/N:2,1,3,4,6,5,17,7,16,9,8,10,11,12,13,14,15,22,18,19,20,21,23,24,25/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;s4;s6d12;s8;;;s9;d7s10;d14;d15s19;s7s11s17;s15;s12s16;s13s16;s14s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s22;s22;/rC:;2.64,3.9673,0;.868,-.4979,0;2.9465,4.9251,0;.868,1.5137,0;4.2904,3.4283,0;3.2858,.5022,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9317,5.1271,0;4.6045,4.3777,0;-.8675,1.5033,0;-1.9565,2.7023,0;5.4214,5.7877,0;3.0028,2.2678,0;2.6938,-.3126,0;-1.7817,1.0942,0;-2.455,1.8355,0;2.6938,1.3168,0;-2.3676,3.614,0;4.4367,5.9984,0;5.5252,4.7859,0;-.9764,2.5019,0;-.4327,-.2506,0;2.151,3.8626,0;.8677,-.9979,0;2.6125,5.2972,0;.868,2.0137,0;4.6242,3.056,0;3.7858,.5022,0;5.4743,6.2849,0;5.9214,5.787,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.8651,3.6639,0;-2.0756,4.0198,0;
Duplicates	CHEMBL5186424
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186424.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186424.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186424.sdf