CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190710 (2532960)

Formula C₁₈H₁₄BrN₅O₃S

MW 460.3

InChIKey SEXKTXMJEMRSLB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.17048

PSA 132.4

MR 109.413

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.9119

PM7_Total_Energy_ev -4613.15051

PM7_Electronic_Energy_ev -34410.00409

PM7_Dipole_Debye 8.42647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 408.14

PM7_COSMO_Volue_cubic_ang 452.93

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 3.215032248894504

OPENEYE_Name ~{N}-[6-(4-bromofuran-2-carbonyl)-3-cyano-5,7-dihydro-4~{H}-thieno[2,3-c]pyridin-2-yl]-1-methyl-pyrazole-4-carboxamide

SMILES C(#N)c1c2c(sc1NC(=O)c3cnn(c3)C)CN(CC2)C(=O)c4cc(co4)Br

Canonical_SMILES N#Cc1c(NC(=O)c2cnn(c2)C)sc2c1CCN(C2)C(=O)c1occ(c1)Br

InChI 1/C18H14BrN5O3S/c1-23-7-10(6-21-23)16(25)22-17-13(5-20)12-2-3-24(8-15(12)28-17)18(26)14-4-11(19)9-27-14/h4,6-7,9H,2-3,8H2,1H3,(H,22,25)/f/h22H

InChI_3D 1S/C18H14BrN5O3S/c1-23-7-10(6-21-23)16(25)22-17-13(5-20)12-2-3-24(8-15(12)28-17)18(26)14-4-11(19)9-27-14/h4,6-7,9H,2-3,8H2,1H3,(H,22,25)

AuxInfo 1/1/N:18,15,17,2,1,3,4,16,5,7,9,8,6,10,11,13,12,14,28,19,20,23,21,22,24,25,26,27/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOOSBrHHHHHHHHHHHHHH/rB:;;;;s1;s3d4;s6;s2d5;d2;d8;d6;s7;s10;s8;s11;s15;;t1;d3;s4s18s20;s14s16s17;s12s13;d13;d14;s5s10;s11s12;s9;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s18;s23;/rC:3.0028,-1.2636,0;-.0614,3.0909,0;6.3745,2.1767,0;6.3755,.559,0;-1.3749,4.0425,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;-.3733,4.0426,0;-.8705,2.5032,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;;8.1374,.2797,0;3.3117,-2.2146,0;7.3274,1.8721,0;7.3284,.8676,0;0,1.0058,0;4.2858,.5024,0;4.2857,2.2344,0;-1.732,1.0007,0;-1.6833,3.0864,0;2.6938,1.3169,0;.2134,4.8524,0;.4143,2.937,0;6.2192,2.6519,0;6.2211,.0835,0;-1.6693,4.4467,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;8.4313,.6842,0;7.8435,-.1248,0;8.5419,-.0142,0;4.5358,.0694,0;

Duplicates CHEMBL5190710

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190710.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190710.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190710.sdf

Formula	C₁₈H₁₄BrN₅O₃S
MW	460.3
InChIKey	SEXKTXMJEMRSLB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.17048
PSA	132.4
MR	109.413
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.9119
PM7_Total_Energy_ev	-4613.15051
PM7_Electronic_Energy_ev	-34410.00409
PM7_Dipole_Debye	8.42647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	408.14
PM7_COSMO_Volue_cubic_ang	452.93
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	3.215032248894504
OPENEYE_Name	~{N}-[6-(4-bromofuran-2-carbonyl)-3-cyano-5,7-dihydro-4~{H}-thieno[2,3-c]pyridin-2-yl]-1-methyl-pyrazole-4-carboxamide
SMILES	C(#N)c1c2c(sc1NC(=O)c3cnn(c3)C)CN(CC2)C(=O)c4cc(co4)Br
Canonical_SMILES	N#Cc1c(NC(=O)c2cnn(c2)C)sc2c1CCN(C2)C(=O)c1occ(c1)Br
InChI	1/C18H14BrN5O3S/c1-23-7-10(6-21-23)16(25)22-17-13(5-20)12-2-3-24(8-15(12)28-17)18(26)14-4-11(19)9-27-14/h4,6-7,9H,2-3,8H2,1H3,(H,22,25)/f/h22H
InChI_3D	1S/C18H14BrN5O3S/c1-23-7-10(6-21-23)16(25)22-17-13(5-20)12-2-3-24(8-15(12)28-17)18(26)14-4-11(19)9-27-14/h4,6-7,9H,2-3,8H2,1H3,(H,22,25)
AuxInfo	1/1/N:18,15,17,2,1,3,4,16,5,7,9,8,6,10,11,13,12,14,28,19,20,23,21,22,24,25,26,27/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOOSBrHHHHHHHHHHHHHH/rB:;;;;s1;s3d4;s6;s2d5;d2;d8;d6;s7;s10;s8;s11;s15;;t1;d3;s4s18s20;s14s16s17;s12s13;d13;d14;s5s10;s11s12;s9;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s18;s23;/rC:3.0028,-1.2636,0;-.0614,3.0909,0;6.3745,2.1767,0;6.3755,.559,0;-1.3749,4.0425,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;-.3733,4.0426,0;-.8705,2.5032,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;;8.1374,.2797,0;3.3117,-2.2146,0;7.3274,1.8721,0;7.3284,.8676,0;0,1.0058,0;4.2858,.5024,0;4.2857,2.2344,0;-1.732,1.0007,0;-1.6833,3.0864,0;2.6938,1.3169,0;.2134,4.8524,0;.4143,2.937,0;6.2192,2.6519,0;6.2211,.0835,0;-1.6693,4.4467,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;8.4313,.6842,0;7.8435,-.1248,0;8.5419,-.0142,0;4.5358,.0694,0;
Duplicates	CHEMBL5190710
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190710.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190710.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190710.sdf