CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195307_p0 (2538006)

Formula C₁₇H₁₈N₄O₂S

MW 342.41

InChIKey OOEDQVPXPDCHTG-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 3

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 2.64

logP 3.7141

PSA 103.74

MR 93.8899

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.46583

PM7_Total_Energy_ev -3841.77684

PM7_Electronic_Energy_ev -30407.35196

PM7_Dipole_Debye 5.56003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 334.13

PM7_COSMO_Volue_cubic_ang 409.94

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 3.163750453015791

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

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

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

InChI 1/C17H18N4O2S/c1-3-4-15(22)19-20-16(23)14-10-24-17-18-9-13(21(14)17)12-7-5-11(2)6-8-12/h5-10H,3-4H2,1-2H3,(H,19,22)(H,20,23)/f/h19-20H

InChI_3D 1S/C17H18N4O2S/c1-3-4-15(22)19-20-16(23)14-10-24-17-18-9-13(21(14)17)12-7-5-11(2)6-8-12/h5-10H,3-4H2,1-2H3,(H,19,22)(H,20,23)

AuxInfo 1/1/N:15,14,17,16,3,4,1,2,5,10,7,6,8,11,13,12,9,18,21,20,19,23,22,24/E:(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;d10;s11;;s7;;s13;s15s16;s5d9;s8s9s11;s12;s13s20;d12;d13;s9s10;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s21;/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;6.1896,-6.7242,0;5.5812,-4.819,0;5.8854,-5.7716,0;.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;6.6659,-6.5721,0;5.7133,-6.8763,0;6.3417,-7.2005,0;6.0575,-4.6669,0;5.1049,-4.9711,0;5.4091,-5.9237,0;6.3617,-5.6195,0;4.3322,-2.3311,0;3.9635,-4.0234,0;

Duplicates CHEMBL5195307_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195307_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195307_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195307_p0.sdf

Formula	C₁₇H₁₈N₄O₂S
MW	342.41
InChIKey	OOEDQVPXPDCHTG-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	3
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	2.64
logP	3.7141
PSA	103.74
MR	93.8899
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.46583
PM7_Total_Energy_ev	-3841.77684
PM7_Electronic_Energy_ev	-30407.35196
PM7_Dipole_Debye	5.56003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	334.13
PM7_COSMO_Volue_cubic_ang	409.94
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	3.163750453015791
OPENEYE_Name	~{N}'-butanoyl-5-(p-tolyl)imidazo[2,1-b]thiazole-3-carbohydrazide
SMILES	c1cc(ccc1c2cnc3n2c(cs3)C(=O)NNC(=O)CCC)C
Canonical_SMILES	CCCC(=O)NNC(=O)c1csc2n1c(cn2)c1ccc(cc1)C
InChI	1/C17H18N4O2S/c1-3-4-15(22)19-20-16(23)14-10-24-17-18-9-13(21(14)17)12-7-5-11(2)6-8-12/h5-10H,3-4H2,1-2H3,(H,19,22)(H,20,23)/f/h19-20H
InChI_3D	1S/C17H18N4O2S/c1-3-4-15(22)19-20-16(23)14-10-24-17-18-9-13(21(14)17)12-7-5-11(2)6-8-12/h5-10H,3-4H2,1-2H3,(H,19,22)(H,20,23)
AuxInfo	1/1/N:15,14,17,16,3,4,1,2,5,10,7,6,8,11,13,12,9,18,21,20,19,23,22,24/E:(5,6)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;d10;s11;;s7;;s13;s15s16;s5d9;s8s9s11;s12;s13s20;d12;d13;s9s10;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;s21;/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;6.1896,-6.7242,0;5.5812,-4.819,0;5.8854,-5.7716,0;.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;6.6659,-6.5721,0;5.7133,-6.8763,0;6.3417,-7.2005,0;6.0575,-4.6669,0;5.1049,-4.9711,0;5.4091,-5.9237,0;6.3617,-5.6195,0;4.3322,-2.3311,0;3.9635,-4.0234,0;
Duplicates	CHEMBL5195307_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195307_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195307_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195307_p0.sdf