CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101464 (1542)

Formula C₁₄H₁₀BrN₃S

MW 332.22

InChIKey NDYGPMFQINTRLH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.7842

PSA 66.05

MR 82.5887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.39116

PM7_Total_Energy_ev -2811.20426

PM7_Electronic_Energy_ev -17716.37151

PM7_Dipole_Debye 2.13617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 301.28

PM7_COSMO_Volue_cubic_ang 321.09

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.525

PM7_Global_Hardness_ev 3.7625

PM7_Global_Softness_ev 0.26578073089701

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.940625

PM7_Electrophilicity_ev 3.2187591029900333

OPENEYE_Name ~{N}-(6-bromo-2-pyridyl)-5-phenyl-thiazol-2-amine

SMILES c1ccc(cc1)c2cnc(s2)Nc3cccc(n3)Br

Canonical_SMILES Brc1cccc(n1)Nc1ncc(s1)c1ccccc1

InChI 1/C14H10BrN3S/c15-12-7-4-8-13(17-12)18-14-16-9-11(19-14)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)/f/h18H

InChI_3D 1S/C14H10BrN3S/c15-12-7-4-8-13(17-12)18-14-16-9-11(19-14)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,11,13,12,14,19,15,16,17,18/E:(2,3)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNNSBrHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;d9s10;s7;d8;;s9d14;d12s13;s12s14;s11s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:-7.1776,1.4548,0;-6.596,2.2683,0;-6.7693,.5419,0;;-5.5958,2.1678,0;-5.7691,.4415,0;-.8675,.4975,0;.8675,.4975,0;-3.6809,.2888,0;-5.1773,1.254,0;-4.1823,1.1541,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-2.7023,.5012,0;0,2.0104,0;-1.735,2.0001,0;-3.5187,1.9025,0;1.735,2.0001,0;-7.6751,1.5047,0;-6.8021,2.7238,0;-7.0619,.1365,0;0,-.5,0;-5.305,2.5746,0;-5.565,-.0149,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8829,-.1685,0;-1.7365,2.5001,0;

Duplicates CHEMBL101464

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101464.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101464.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101464.sdf

Formula	C₁₄H₁₀BrN₃S
MW	332.22
InChIKey	NDYGPMFQINTRLH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.7842
PSA	66.05
MR	82.5887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.39116
PM7_Total_Energy_ev	-2811.20426
PM7_Electronic_Energy_ev	-17716.37151
PM7_Dipole_Debye	2.13617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	301.28
PM7_COSMO_Volue_cubic_ang	321.09
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.525
PM7_Global_Hardness_ev	3.7625
PM7_Global_Softness_ev	0.26578073089701
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.940625
PM7_Electrophilicity_ev	3.2187591029900333
OPENEYE_Name	~{N}-(6-bromo-2-pyridyl)-5-phenyl-thiazol-2-amine
SMILES	c1ccc(cc1)c2cnc(s2)Nc3cccc(n3)Br
Canonical_SMILES	Brc1cccc(n1)Nc1ncc(s1)c1ccccc1
InChI	1/C14H10BrN3S/c15-12-7-4-8-13(17-12)18-14-16-9-11(19-14)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)/f/h18H
InChI_3D	1S/C14H10BrN3S/c15-12-7-4-8-13(17-12)18-14-16-9-11(19-14)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,11,13,12,14,19,15,16,17,18/E:(2,3)(5,6)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNNNSBrHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;d9s10;s7;d8;;s9d14;d12s13;s12s14;s11s14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:-7.1776,1.4548,0;-6.596,2.2683,0;-6.7693,.5419,0;;-5.5958,2.1678,0;-5.7691,.4415,0;-.8675,.4975,0;.8675,.4975,0;-3.6809,.2888,0;-5.1773,1.254,0;-4.1823,1.1541,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;-2.7023,.5012,0;0,2.0104,0;-1.735,2.0001,0;-3.5187,1.9025,0;1.735,2.0001,0;-7.6751,1.5047,0;-6.8021,2.7238,0;-7.0619,.1365,0;0,-.5,0;-5.305,2.5746,0;-5.565,-.0149,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8829,-.1685,0;-1.7365,2.5001,0;
Duplicates	CHEMBL101464
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101464.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101464.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101464.sdf