CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101747_p0 (1881)

Formula C₁₉H₂₂BrN₅OS

MW 448.38

InChIKey GHOXGYVOJHFBKS-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.5203

PSA 102.15

MR 117.56

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.27484

PM7_Total_Energy_ev -4254.52325

PM7_Electronic_Energy_ev -33522.89881

PM7_Dipole_Debye 2.92509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 416.27

PM7_COSMO_Volue_cubic_ang 466.22

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 3.2676512378902047

OPENEYE_Name ~{N}-[5-bromo-6-(2-thienyl)-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(1-ethyl-4-piperidyl)acetamide

SMILES c1cc(sc1)c2c(cc3c(n2)[nH]nc3NC(=O)CC4CCN(CC4)CC)Br

Canonical_SMILES CCN1CCC(CC1)CC(=O)Nc1n[nH]c2c1cc(Br)c(n2)c1cccs1

InChI 1/C19H22BrN5OS/c1-2-25-7-5-12(6-8-25)10-16(26)21-18-13-11-14(20)17(15-4-3-9-27-15)22-19(13)24-23-18/h3-4,9,11-12H,2,5-8,10H2,1H3,(H2,21,22,23,24,26)/f/h21,24H

InChI_3D 1S/C19H22BrN5OS/c1-2-25-7-5-12(6-8-25)10-16(26)21-18-13-11-14(20)17(15-4-3-9-27-15)22-19(13)24-23-18/h3-4,9,11-12H,2,5-8,10H2,1H3,(H2,21,22,23,24,26)

AuxInfo 1/1/N:17,19,1,2,12,13,14,15,4,18,3,16,5,6,8,11,7,10,9,27,24,20,21,22,23,25,26/E:(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;d6;d2s7;s5;s5;;;;s12;s13;s12s13;;s11s16;s17;s7d9;d10;s9s21;s14s15s19;s10s11;d11;s4s8;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s22;s24;/rC:-1.9487,-2.7141,0;-.9696,-2.5031,0;.868,.5079,0;-2.4488,-1.8482,0;1.736,0,0;;0,-1.0058,0;-.8653,-1.507,0;1.736,-1.0071,0;2.6938,.311,0;4.2128,2.1832,0;6.4358,.2308,0;4.7019,.1686,0;6.4718,-.7738,0;4.7379,-.8359,0;5.551,.6969,0;5.6947,-3.311,0;4.8819,1.44,0;5.6589,-2.3116,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.623,-1.3122,0;3.2346,1.9753,0;4.5218,3.1343,0;-1.784,-1.1006,0;-.8675,.4975,0;-2.1513,-3.1712,0;-.5975,-2.8371,0;.868,1.0079,0;-2.9462,-1.7976,0;6.5889,.7067,0;6.931,.1621,0;4.2128,.0647,0;4.515,.6324,0;6.9606,-.6684,0;6.6613,-1.2365,0;4.582,-1.311,0;4.2428,-.7658,0;5.8581,1.0915,0;6.1944,-3.293,0;5.195,-3.3289,0;5.7126,-3.8106,0;5.2535,1.7746,0;4.5103,1.1055,0;5.1592,-2.3295,0;6.1585,-2.2937,0;2.8483,-1.7939,0;2.9001,2.3469,0;

Duplicates CHEMBL101747_p0;CHEMBL2062290_m1_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101747_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101747_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101747_p0.sdf

Formula	C₁₉H₂₂BrN₅OS
MW	448.38
InChIKey	GHOXGYVOJHFBKS-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.5203
PSA	102.15
MR	117.56
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.27484
PM7_Total_Energy_ev	-4254.52325
PM7_Electronic_Energy_ev	-33522.89881
PM7_Dipole_Debye	2.92509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	416.27
PM7_COSMO_Volue_cubic_ang	466.22
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	3.2676512378902047
OPENEYE_Name	~{N}-[5-bromo-6-(2-thienyl)-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(1-ethyl-4-piperidyl)acetamide
SMILES	c1cc(sc1)c2c(cc3c(n2)[nH]nc3NC(=O)CC4CCN(CC4)CC)Br
Canonical_SMILES	CCN1CCC(CC1)CC(=O)Nc1n[nH]c2c1cc(Br)c(n2)c1cccs1
InChI	1/C19H22BrN5OS/c1-2-25-7-5-12(6-8-25)10-16(26)21-18-13-11-14(20)17(15-4-3-9-27-15)22-19(13)24-23-18/h3-4,9,11-12H,2,5-8,10H2,1H3,(H2,21,22,23,24,26)/f/h21,24H
InChI_3D	1S/C19H22BrN5OS/c1-2-25-7-5-12(6-8-25)10-16(26)21-18-13-11-14(20)17(15-4-3-9-27-15)22-19(13)24-23-18/h3-4,9,11-12H,2,5-8,10H2,1H3,(H2,21,22,23,24,26)
AuxInfo	1/1/N:17,19,1,2,12,13,14,15,4,18,3,16,5,6,8,11,7,10,9,27,24,20,21,22,23,25,26/E:(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;d6;d2s7;s5;s5;;;;s12;s13;s12s13;;s11s16;s17;s7d9;d10;s9s21;s14s15s19;s10s11;d11;s4s8;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s22;s24;/rC:-1.9487,-2.7141,0;-.9696,-2.5031,0;.868,.5079,0;-2.4488,-1.8482,0;1.736,0,0;;0,-1.0058,0;-.8653,-1.507,0;1.736,-1.0071,0;2.6938,.311,0;4.2128,2.1832,0;6.4358,.2308,0;4.7019,.1686,0;6.4718,-.7738,0;4.7379,-.8359,0;5.551,.6969,0;5.6947,-3.311,0;4.8819,1.44,0;5.6589,-2.3116,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.623,-1.3122,0;3.2346,1.9753,0;4.5218,3.1343,0;-1.784,-1.1006,0;-.8675,.4975,0;-2.1513,-3.1712,0;-.5975,-2.8371,0;.868,1.0079,0;-2.9462,-1.7976,0;6.5889,.7067,0;6.931,.1621,0;4.2128,.0647,0;4.515,.6324,0;6.9606,-.6684,0;6.6613,-1.2365,0;4.582,-1.311,0;4.2428,-.7658,0;5.8581,1.0915,0;6.1944,-3.293,0;5.195,-3.3289,0;5.7126,-3.8106,0;5.2535,1.7746,0;4.5103,1.1055,0;5.1592,-2.3295,0;6.1585,-2.2937,0;2.8483,-1.7939,0;2.9001,2.3469,0;
Duplicates	CHEMBL101747_p0;CHEMBL2062290_m1_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101747_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101747_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101747_p0.sdf