CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198443_m1 (2541369)

Formula C₂₀H₁₅BrN₄OS

MW 439.33

InChIKey UIKPDACNKVLRAX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 5.0629

PSA 94.97

MR 113.065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.61663

PM7_Total_Energy_ev -4096.30375

PM7_Electronic_Energy_ev -32343.2645

PM7_Dipole_Debye 6.78423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.252

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 381.47

PM7_COSMO_Volue_cubic_ang 442.27

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.252

PM7_Energy_Gap_ev 7.449

PM7_Global_Hardness_ev 3.7245

PM7_Global_Softness_ev 0.26849241508927374

PM7_Chemical_Potential_ev -4.5275

PM7_Electronigativity_ev 4.5275

PM7_Back_Donation_Energy_ev -0.931125

PM7_Electrophilicity_ev 2.7518131628406497

OPENEYE_Name 2-[5-bromo-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]indol-1-yl]ethanol

SMILES c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)Br)CCO

Canonical_SMILES OCCn1cc(c2c1ccc(c2)Br)c1scc(n1)c1c[nH]c2c1cccn2

InChI 1/C20H15BrN4OS/c21-12-3-4-18-14(8-12)16(10-25(18)6-7-26)20-24-17(11-27-20)15-9-23-19-13(15)2-1-5-22-19/h1-5,8-11,26H,6-7H2,(H,22,23)/f/h23H

InChI_3D 1S/C20H15BrN4OS/c21-12-3-4-18-14(8-12)16(10-25(18)6-7-26)20-24-17(11-27-20)15-9-23-19-13(15)2-1-5-22-19/h1-5,8-11,26H,6-7H2,(H,22,23)

AuxInfo 1/1/N:1,2,4,3,6,19,20,5,7,8,9,15,10,11,12,13,16,14,17,18,27,21,23,22,24,25,26/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNOSBrHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;s19;d6s17;s16d18;s7s17;s8s14s19;s20;s9s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s23;s25;/rC:;.868,.5079,0;5.9376,5.4629,0;5.1862,6.1315,0;4.0244,4.8413,0;0,-1.0058,0;3.2858,-.5036,0;5.7227,2.8509,0;2.4162,2.0719,0;1.736,0,0;4.7649,4.1692,0;2.6938,.311,0;4.7649,3.1621,0;5.7227,4.4804,0;4.2296,5.8206,0;3.0028,1.262,0;1.736,-1.0071,0;3.9558,2.5744,0;7.3145,3.6657,0;8.3145,3.6657,0;.868,-1.5037,0;3.9548,1.5727,0;2.6938,-1.3184,0;6.3145,3.6657,0;9.3145,3.6657,0;3.0003,2.8839,0;3.4855,6.4887,0;-.4337,.2487,0;.868,1.0079,0;6.4131,5.6174,0;5.2887,6.6208,0;3.5488,4.687,0;-.4327,-1.2564,0;3.7858,-.5036,0;5.8773,2.3754,0;1.9162,2.071,0;7.3145,3.1657,0;7.3145,4.1657,0;8.3145,4.1657,0;8.3145,3.1657,0;2.8483,-1.7939,0;9.5645,4.0987,0;

Duplicates CHEMBL5198443_m1;CHEMBL5222207

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198443_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198443_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198443_m1.sdf

Formula	C₂₀H₁₅BrN₄OS
MW	439.33
InChIKey	UIKPDACNKVLRAX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	5.0629
PSA	94.97
MR	113.065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.61663
PM7_Total_Energy_ev	-4096.30375
PM7_Electronic_Energy_ev	-32343.2645
PM7_Dipole_Debye	6.78423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.252
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	381.47
PM7_COSMO_Volue_cubic_ang	442.27
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.252
PM7_Energy_Gap_ev	7.449
PM7_Global_Hardness_ev	3.7245
PM7_Global_Softness_ev	0.26849241508927374
PM7_Chemical_Potential_ev	-4.5275
PM7_Electronigativity_ev	4.5275
PM7_Back_Donation_Energy_ev	-0.931125
PM7_Electrophilicity_ev	2.7518131628406497
OPENEYE_Name	2-[5-bromo-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]indol-1-yl]ethanol
SMILES	c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)Br)CCO
Canonical_SMILES	OCCn1cc(c2c1ccc(c2)Br)c1scc(n1)c1c[nH]c2c1cccn2
InChI	1/C20H15BrN4OS/c21-12-3-4-18-14(8-12)16(10-25(18)6-7-26)20-24-17(11-27-20)15-9-23-19-13(15)2-1-5-22-19/h1-5,8-11,26H,6-7H2,(H,22,23)/f/h23H
InChI_3D	1S/C20H15BrN4OS/c21-12-3-4-18-14(8-12)16(10-25(18)6-7-26)20-24-17(11-27-20)15-9-23-19-13(15)2-1-5-22-19/h1-5,8-11,26H,6-7H2,(H,22,23)
AuxInfo	1/1/N:1,2,4,3,6,19,20,5,7,8,9,15,10,11,12,13,16,14,17,18,27,21,23,22,24,25,26/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNOSBrHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;s19;d6s17;s16d18;s7s17;s8s14s19;s20;s9s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s23;s25;/rC:;.868,.5079,0;5.9376,5.4629,0;5.1862,6.1315,0;4.0244,4.8413,0;0,-1.0058,0;3.2858,-.5036,0;5.7227,2.8509,0;2.4162,2.0719,0;1.736,0,0;4.7649,4.1692,0;2.6938,.311,0;4.7649,3.1621,0;5.7227,4.4804,0;4.2296,5.8206,0;3.0028,1.262,0;1.736,-1.0071,0;3.9558,2.5744,0;7.3145,3.6657,0;8.3145,3.6657,0;.868,-1.5037,0;3.9548,1.5727,0;2.6938,-1.3184,0;6.3145,3.6657,0;9.3145,3.6657,0;3.0003,2.8839,0;3.4855,6.4887,0;-.4337,.2487,0;.868,1.0079,0;6.4131,5.6174,0;5.2887,6.6208,0;3.5488,4.687,0;-.4327,-1.2564,0;3.7858,-.5036,0;5.8773,2.3754,0;1.9162,2.071,0;7.3145,3.1657,0;7.3145,4.1657,0;8.3145,4.1657,0;8.3145,3.1657,0;2.8483,-1.7939,0;9.5645,4.0987,0;
Duplicates	CHEMBL5198443_m1;CHEMBL5222207
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198443_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198443_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198443_m1.sdf