CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189848_p0 (2531984)

Formula C₁₆H₁₅BrN₄O₂S

MW 407.28

InChIKey FTTSLESOCPVLFT-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

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 3.14

logP 4.1682

PSA 103.74

MR 96.6239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.04476

PM7_Total_Energy_ev -3900.58577

PM7_Electronic_Energy_ev -30266.39945

PM7_Dipole_Debye 3.63447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 335.99

PM7_COSMO_Volue_cubic_ang 418.07

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 3.370846632692556

OPENEYE_Name 5-(4-bromophenyl)-~{N}'-butanoyl-imidazo[2,1-b]thiazole-3-carbohydrazide

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

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

InChI 1/C16H15BrN4O2S/c1-2-3-14(22)19-20-15(23)13-9-24-16-18-8-12(21(13)16)10-4-6-11(17)7-5-10/h4-9H,2-3H2,1H3,(H,19,22)(H,20,23)/f/h19-20H

InChI_3D 1S/C16H15BrN4O2S/c1-2-3-14(22)19-20-15(23)13-9-24-16-18-8-12(21(13)16)10-4-6-11(17)7-5-10/h4-9H,2-3H2,1H3,(H,19,22)(H,20,23)

AuxInfo 1/1/N:14,16,15,1,2,3,4,5,10,6,7,8,11,13,12,9,24,17,20,19,18,22,21,23/E:(4,5)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;d10;s11;;;s13;s14s15;s5d9;s8s9s11;s12;s13s19;d12;d13;s9s10;s7;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s16;s16;s19;s20;/rC:.7038,-3.2179,0;-.9438,-2.6743,0;.3888,-4.1725,0;-1.2588,-3.6289,0;;.0359,-2.4737,0;-.5941,-4.3828,0;.5842,-.8118,0;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;5.0488,-3.152,0;5.9614,-6.0098,0;5.353,-4.1046,0;5.6572,-5.0572,0;.5915,.8064,0;1.5367,-.5071,0;3.7676,-1.9865,0;4.0718,-2.9391,0;2.1176,-2.5134,0;5.7217,-2.4122,0;2.4944,.797,0;-.9074,-5.3325,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;.7228,-4.5446,0;-1.7486,-3.7292,0;-.5,.0023,0;3.5782,-.0174,0;6.4377,-5.8577,0;5.4851,-6.1619,0;6.1135,-6.4861,0;5.8293,-3.9525,0;4.8767,-4.2567,0;5.1809,-5.2093,0;6.1335,-4.9051,0;4.104,-1.6166,0;3.7353,-3.309,0;

Duplicates CHEMBL5189848_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189848_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189848_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189848_p0.sdf

Formula	C₁₆H₁₅BrN₄O₂S
MW	407.28
InChIKey	FTTSLESOCPVLFT-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
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	3.14
logP	4.1682
PSA	103.74
MR	96.6239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.04476
PM7_Total_Energy_ev	-3900.58577
PM7_Electronic_Energy_ev	-30266.39945
PM7_Dipole_Debye	3.63447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	335.99
PM7_COSMO_Volue_cubic_ang	418.07
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	3.370846632692556
OPENEYE_Name	5-(4-bromophenyl)-~{N}'-butanoyl-imidazo[2,1-b]thiazole-3-carbohydrazide
SMILES	c1cc(ccc1c2cnc3n2c(cs3)C(=O)NNC(=O)CCC)Br
Canonical_SMILES	CCCC(=O)NNC(=O)c1csc2n1c(cn2)c1ccc(cc1)Br
InChI	1/C16H15BrN4O2S/c1-2-3-14(22)19-20-15(23)13-9-24-16-18-8-12(21(13)16)10-4-6-11(17)7-5-10/h4-9H,2-3H2,1H3,(H,19,22)(H,20,23)/f/h19-20H
InChI_3D	1S/C16H15BrN4O2S/c1-2-3-14(22)19-20-15(23)13-9-24-16-18-8-12(21(13)16)10-4-6-11(17)7-5-10/h4-9H,2-3H2,1H3,(H,19,22)(H,20,23)
AuxInfo	1/1/N:14,16,15,1,2,3,4,5,10,6,7,8,11,13,12,9,24,17,20,19,18,22,21,23/E:(4,5)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;d10;s11;;;s13;s14s15;s5d9;s8s9s11;s12;s13s19;d12;d13;s9s10;s7;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s16;s16;s19;s20;/rC:.7038,-3.2179,0;-.9438,-2.6743,0;.3888,-4.1725,0;-1.2588,-3.6289,0;;.0359,-2.4737,0;-.5941,-4.3828,0;.5842,-.8118,0;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;5.0488,-3.152,0;5.9614,-6.0098,0;5.353,-4.1046,0;5.6572,-5.0572,0;.5915,.8064,0;1.5367,-.5071,0;3.7676,-1.9865,0;4.0718,-2.9391,0;2.1176,-2.5134,0;5.7217,-2.4122,0;2.4944,.797,0;-.9074,-5.3325,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;.7228,-4.5446,0;-1.7486,-3.7292,0;-.5,.0023,0;3.5782,-.0174,0;6.4377,-5.8577,0;5.4851,-6.1619,0;6.1135,-6.4861,0;5.8293,-3.9525,0;4.8767,-4.2567,0;5.1809,-5.2093,0;6.1335,-4.9051,0;4.104,-1.6166,0;3.7353,-3.309,0;
Duplicates	CHEMBL5189848_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189848_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189848_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189848_p0.sdf