CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190356_p0 (2532563)

Formula C₁₅H₁₄N₄O₂S

MW 314.36

InChIKey CWSAZYXNBOSVJV-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.9339

PSA 103.74

MR 84.2759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.29431

PM7_Total_Energy_ev -3541.89969

PM7_Electronic_Energy_ev -26295.01328

PM7_Dipole_Debye 5.39871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 303.47

PM7_COSMO_Volue_cubic_ang 363.63

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 3.18802085492228

OPENEYE_Name ~{N}'-acetyl-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carbohydrazide

SMILES c1cc(ccc1c2cnc3n2c(cs3)C(=O)NNC(=O)C)C

Canonical_SMILES CC(=O)NNC(=O)c1csc2n1c(cn2)c1ccc(cc1)C

InChI 1/C15H14N4O2S/c1-9-3-5-11(6-4-9)12-7-16-15-19(12)13(8-22-15)14(21)18-17-10(2)20/h3-8H,1-2H3,(H,17,20)(H,18,21)/f/h17-18H

InChI_3D 1S/C15H14N4O2S/c1-9-3-5-11(6-4-9)12-7-16-15-19(12)13(8-22-15)14(21)18-17-10(2)20/h3-8H,1-2H3,(H,17,20)(H,18,21)

AuxInfo 1/1/N:14,15,3,4,1,2,5,10,7,13,6,8,11,12,9,16,19,18,17,21,20,22/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;d10;s11;;s7;s13;s5d9;s8s9s11;s12;s13s18;d12;d13;s9s10;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s18;s19;/rC:-.7088,-1.9621,0;.9388,-2.5057,0;-1.0238,-2.9167,0;.6238,-3.4603,0;;.2709,-1.7614,0;-.3591,-3.6706,0;.5842,-.8118,0;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;5.277,-3.8664,0;-.6724,-4.6202,0;5.5812,-4.819,0;.5915,.8064,0;1.5367,-.5071,0;3.9957,-2.7009,0;4.2999,-3.6535,0;2.3457,-3.2278,0;5.9499,-3.1267,0;2.4944,.797,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-1.5136,-3.0169,0;.9578,-3.8324,0;-.5,.0023,0;3.5782,-.0174,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;6.0575,-4.6669,0;5.1049,-4.9711,0;5.7333,-5.2953,0;4.3322,-2.3311,0;3.9635,-4.0234,0;

Duplicates CHEMBL5190356_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190356_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190356_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190356_p0.sdf

Formula	C₁₅H₁₄N₄O₂S
MW	314.36
InChIKey	CWSAZYXNBOSVJV-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.9339
PSA	103.74
MR	84.2759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.29431
PM7_Total_Energy_ev	-3541.89969
PM7_Electronic_Energy_ev	-26295.01328
PM7_Dipole_Debye	5.39871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	303.47
PM7_COSMO_Volue_cubic_ang	363.63
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	3.18802085492228
OPENEYE_Name	~{N}'-acetyl-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carbohydrazide
SMILES	c1cc(ccc1c2cnc3n2c(cs3)C(=O)NNC(=O)C)C
Canonical_SMILES	CC(=O)NNC(=O)c1csc2n1c(cn2)c1ccc(cc1)C
InChI	1/C15H14N4O2S/c1-9-3-5-11(6-4-9)12-7-16-15-19(12)13(8-22-15)14(21)18-17-10(2)20/h3-8H,1-2H3,(H,17,20)(H,18,21)/f/h17-18H
InChI_3D	1S/C15H14N4O2S/c1-9-3-5-11(6-4-9)12-7-16-15-19(12)13(8-22-15)14(21)18-17-10(2)20/h3-8H,1-2H3,(H,17,20)(H,18,21)
AuxInfo	1/1/N:14,15,3,4,1,2,5,10,7,13,6,8,11,12,9,16,19,18,17,21,20,22/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;d10;s11;;s7;s13;s5d9;s8s9s11;s12;s13s18;d12;d13;s9s10;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s18;s19;/rC:-.7088,-1.9621,0;.9388,-2.5057,0;-1.0238,-2.9167,0;.6238,-3.4603,0;;.2709,-1.7614,0;-.3591,-3.6706,0;.5842,-.8118,0;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;3.0186,-2.4881,0;5.277,-3.8664,0;-.6724,-4.6202,0;5.5812,-4.819,0;.5915,.8064,0;1.5367,-.5071,0;3.9957,-2.7009,0;4.2999,-3.6535,0;2.3457,-3.2278,0;5.9499,-3.1267,0;2.4944,.797,0;-1.0412,-1.5885,0;1.4282,-2.4033,0;-1.5136,-3.0169,0;.9578,-3.8324,0;-.5,.0023,0;3.5782,-.0174,0;-1.1472,-4.4636,0;-.1976,-4.7769,0;-.8291,-5.0951,0;6.0575,-4.6669,0;5.1049,-4.9711,0;5.7333,-5.2953,0;4.3322,-2.3311,0;3.9635,-4.0234,0;
Duplicates	CHEMBL5190356_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190356_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190356_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190356_p0.sdf