CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101747_p7 (1882)

Formula C₁₉H₂₃BrN₅OS

MW 449.39

InChIKey GHOXGYVOJHFBKS-CRTOBPTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.7345

PSA 103.35

MR 118.523

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.47034

PM7_Total_Energy_ev -4261.9831

PM7_Electronic_Energy_ev -33905.74348

PM7_Dipole_Debye 34.77023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.355

PM7_LUMO_Energy_ev -3.704

PM7_COSMO_Area_square_ang 416.57

PM7_COSMO_Volue_cubic_ang 469.89

PM7_Electron_Affinity_ev 3.704

PM7_Ionization_Energy_ev 10.355

PM7_Energy_Gap_ev 6.651

PM7_Global_Hardness_ev 3.3255

PM7_Global_Softness_ev 0.30070666065253343

PM7_Chemical_Potential_ev -7.0295

PM7_Electronigativity_ev 7.0295

PM7_Back_Donation_Energy_ev -0.831375

PM7_Electrophilicity_ev 7.429539956397535

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

SMILES c1cc(sc1)c2c(cc3c(n2)[nH]nc3NC(=O)CC4CC[NH+](CC4)CC)Br

Canonical_SMILES CC[N@@H+]1CC[C@H](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)/p+1/fC19H23BrN5OS/h21,24-25H/q+1

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)/p+1

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:50nCCCCCCCCCCCCCCCCCCCNNNN+NOSBrHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;3.981,1.4699,0;6.192,-1.5025,0;6.4352,.2154,0;7.1873,-1.6434,0;7.4305,.0745,0;5.821,-.5738,0;9.6456,-2.9047,0;4.6501,.7268,0;8.9787,-2.1596,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;7.8116,-.8556,0;3.0029,1.262,0;4.2901,2.421,0;-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;5.7027,-1.605,0;6.2085,-2.0022,0;6.5898,.6909,0;5.9935,.4497,0;7.0314,-2.1184,0;7.6276,-1.8803,0;7.9193,.1799,0;7.4126,.5742,0;5.3965,-.8379,0;10.0182,-2.5712,0;9.2731,-3.2381,0;9.9791,-3.2772,0;4.2785,.3922,0;5.0217,1.0613,0;8.6061,-2.493,0;9.3513,-1.8261,0;2.8483,-1.7939,0;2.6683,1.6336,0;8.2354,-.5902,0;

Duplicates CHEMBL101747_p7;CHEMBL2062290_m1_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101747_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101747_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101747_p7.sdf

Formula	C₁₉H₂₃BrN₅OS
MW	449.39
InChIKey	GHOXGYVOJHFBKS-CRTOBPTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.7345
PSA	103.35
MR	118.523
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.47034
PM7_Total_Energy_ev	-4261.9831
PM7_Electronic_Energy_ev	-33905.74348
PM7_Dipole_Debye	34.77023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.355
PM7_LUMO_Energy_ev	-3.704
PM7_COSMO_Area_square_ang	416.57
PM7_COSMO_Volue_cubic_ang	469.89
PM7_Electron_Affinity_ev	3.704
PM7_Ionization_Energy_ev	10.355
PM7_Energy_Gap_ev	6.651
PM7_Global_Hardness_ev	3.3255
PM7_Global_Softness_ev	0.30070666065253343
PM7_Chemical_Potential_ev	-7.0295
PM7_Electronigativity_ev	7.0295
PM7_Back_Donation_Energy_ev	-0.831375
PM7_Electrophilicity_ev	7.429539956397535
OPENEYE_Name	~{N}-[5-bromo-6-(2-thienyl)-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(1-ethylpiperidin-1-ium-4-yl)acetamide
SMILES	c1cc(sc1)c2c(cc3c(n2)[nH]nc3NC(=O)CC4CC[NH+](CC4)CC)Br
Canonical_SMILES	CC[N@@H+]1CC[C@H](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)/p+1/fC19H23BrN5OS/h21,24-25H/q+1
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)/p+1
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:50nCCCCCCCCCCCCCCCCCCCNNNN+NOSBrHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;3.981,1.4699,0;6.192,-1.5025,0;6.4352,.2154,0;7.1873,-1.6434,0;7.4305,.0745,0;5.821,-.5738,0;9.6456,-2.9047,0;4.6501,.7268,0;8.9787,-2.1596,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;7.8116,-.8556,0;3.0029,1.262,0;4.2901,2.421,0;-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;5.7027,-1.605,0;6.2085,-2.0022,0;6.5898,.6909,0;5.9935,.4497,0;7.0314,-2.1184,0;7.6276,-1.8803,0;7.9193,.1799,0;7.4126,.5742,0;5.3965,-.8379,0;10.0182,-2.5712,0;9.2731,-3.2381,0;9.9791,-3.2772,0;4.2785,.3922,0;5.0217,1.0613,0;8.6061,-2.493,0;9.3513,-1.8261,0;2.8483,-1.7939,0;2.6683,1.6336,0;8.2354,-.5902,0;
Duplicates	CHEMBL101747_p7;CHEMBL2062290_m1_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101747_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101747_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101747_p7.sdf