CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198274_p0 (2541189)

Formula C₁₅H₁₃BrN₄O₂S

MW 393.26

InChIKey QTYZIVBUHUQRAL-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

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 2.65

logP 3.7781

PSA 103.74

MR 91.8169

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.52063

PM7_Total_Energy_ev -3750.61882

PM7_Electronic_Energy_ev -28272.60067

PM7_Dipole_Debye 3.60637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 318.99

PM7_COSMO_Volue_cubic_ang 395.82

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 3.3714921270005163

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

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

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

InChI 1/C15H13BrN4O2S/c1-2-13(21)18-19-14(22)12-8-23-15-17-7-11(20(12)15)9-3-5-10(16)6-4-9/h3-8H,2H2,1H3,(H,18,21)(H,19,22)/f/h18-19H

InChI_3D 1S/C15H13BrN4O2S/c1-2-13(21)18-19-14(22)12-8-23-15-17-7-11(20(12)15)9-3-5-10(16)6-4-9/h3-8H,2H2,1H3,(H,18,21)(H,19,22)

AuxInfo 1/1/N:14,15,1,2,3,4,5,10,6,7,8,11,13,12,9,23,16,19,18,17,21,20,22/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;d10;s11;;;s13s14;s5d9;s8s9s11;s12;s13s18;d12;d13;s9s10;s7;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s18;s19;/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;5.6572,-5.0572,0;5.353,-4.1046,0;.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;6.1335,-4.9051,0;5.1809,-5.2093,0;5.8093,-5.5335,0;5.8293,-3.9525,0;4.8767,-4.2567,0;4.104,-1.6166,0;3.7353,-3.309,0;

Duplicates CHEMBL5198274_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198274_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198274_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198274_p0.sdf

Formula	C₁₅H₁₃BrN₄O₂S
MW	393.26
InChIKey	QTYZIVBUHUQRAL-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
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	2.65
logP	3.7781
PSA	103.74
MR	91.8169
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.52063
PM7_Total_Energy_ev	-3750.61882
PM7_Electronic_Energy_ev	-28272.60067
PM7_Dipole_Debye	3.60637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	318.99
PM7_COSMO_Volue_cubic_ang	395.82
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	3.3714921270005163
OPENEYE_Name	5-(4-bromophenyl)-~{N}'-propanoyl-imidazo[2,1-b]thiazole-3-carbohydrazide
SMILES	c1cc(ccc1c2cnc3n2c(cs3)C(=O)NNC(=O)CC)Br
Canonical_SMILES	CCC(=O)NNC(=O)c1csc2n1c(cn2)c1ccc(cc1)Br
InChI	1/C15H13BrN4O2S/c1-2-13(21)18-19-14(22)12-8-23-15-17-7-11(20(12)15)9-3-5-10(16)6-4-9/h3-8H,2H2,1H3,(H,18,21)(H,19,22)/f/h18-19H
InChI_3D	1S/C15H13BrN4O2S/c1-2-13(21)18-19-14(22)12-8-23-15-17-7-11(20(12)15)9-3-5-10(16)6-4-9/h3-8H,2H2,1H3,(H,18,21)(H,19,22)
AuxInfo	1/1/N:14,15,1,2,3,4,5,10,6,7,8,11,13,12,9,23,16,19,18,17,21,20,22/E:(3,4)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;;d10;s11;;;s13s14;s5d9;s8s9s11;s12;s13s18;d12;d13;s9s10;s7;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s18;s19;/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;5.6572,-5.0572,0;5.353,-4.1046,0;.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;6.1335,-4.9051,0;5.1809,-5.2093,0;5.8093,-5.5335,0;5.8293,-3.9525,0;4.8767,-4.2567,0;4.104,-1.6166,0;3.7353,-3.309,0;
Duplicates	CHEMBL5198274_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198274_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198274_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198274_p0.sdf