CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188177_s0 (2530132)

Formula C₂₀H₁₉BrN₆O₃S

MW 503.37

InChIKey OJBOPAMRUUOWMU-HQOSXFPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.73

logP 4.7681

PSA 129.9

MR 127.127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.15492

PM7_Total_Energy_ev -5114.13293

PM7_Electronic_Energy_ev -42862.05873

PM7_Dipole_Debye 2.22178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 424.84

PM7_COSMO_Volue_cubic_ang 501.95

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 2.9179064271588664

OPENEYE_Name 4-[[(7~{R})-7-(2-bromophenyl)-5,8-dimethyl-6-oxo-7~{H}-pteridin-2-yl]amino]benzenesulfonamide

SMILES c1ccc(c(c1)C2C(=O)N(c3cnc(nc3N2C)Nc4ccc(cc4)S(=O)(=O)N)C)Br

Canonical_SMILES O=C1N(C)c2cnc(nc2N([C@@H]1c1ccccc1Br)C)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C20H19BrN6O3S/c1-26-16-11-23-20(24-12-7-9-13(10-8-12)31(22,29)30)25-18(16)27(2)17(19(26)28)14-5-3-4-6-15(14)21/h3-11,17H,1-2H3,(H2,22,29,30)(H,23,24,25)/f/h24H,22H2

InChI_3D 1S/C20H19BrN6O3S/c1-26-16-11-23-20(24-12-7-9-13(10-8-12)31(22,29)30)25-18(16)27(2)17(19(26)28)14-5-3-4-6-15(14)21/h3-11,17H,1-2H3,(H2,22,29,30)(H,23,24,25)/t17-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,8,4,5,6,7,9,12,13,10,14,11,18,15,17,16,31,25,21,26,22,23,24,27,28,29,30/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:31.6/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s4d5;s6d7;d8s10;s11;;;s10s17;;;s9d16;d15s16;s11s17s19;s15s18s20;;s12s16;d17;;;s13s25d28d29;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s20;s25;s25;s26;/rC:-3.0465,-.4234,0;-3.6953,.3377,0;-2.062,-.2478,0;5.2029,.0083,0;6.07,1.5111,0;6.0736,-.494,0;6.9407,1.0088,0;-3.3561,1.2839,0;2.6038,-.4989,0;-1.7228,.6985,0;1.7371,0,0;5.2056,1.0084,0;6.9469,.0036,0;-2.3681,1.4691,0;1.7358,1.0057,0;3.4735,1.0079,0;;0,1.0057,0;.8676,-1.4978,0;.8679,2.5135,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;8.6792,-.9959,0;4.3394,1.5081,0;-.8653,-.5012,0;7.3133,-1.3623,0;8.3128,.37,0;7.813,-.4961,0;-2.0307,2.4105,0;-3.2152,-.894,0;-4.1871,.2478,0;-1.7393,-.6297,0;4.7696,-.2411,0;6.0692,2.0111,0;6.0722,-.994,0;7.3729,1.2602,0;-3.6805,1.6644,0;2.6037,-.9989,0;-.1728,1.4749,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;.3679,2.5135,0;.8679,3.0135,0;1.3679,2.5135,0;8.6793,-1.4959,0;9.1121,-.7458,0;4.3393,2.0081,0;

Duplicates CHEMBL5188177_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188177_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188177_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188177_s0.sdf

Formula	C₂₀H₁₉BrN₆O₃S
MW	503.37
InChIKey	OJBOPAMRUUOWMU-HQOSXFPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.73
logP	4.7681
PSA	129.9
MR	127.127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.15492
PM7_Total_Energy_ev	-5114.13293
PM7_Electronic_Energy_ev	-42862.05873
PM7_Dipole_Debye	2.22178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	424.84
PM7_COSMO_Volue_cubic_ang	501.95
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	2.9179064271588664
OPENEYE_Name	4-[[(7~{R})-7-(2-bromophenyl)-5,8-dimethyl-6-oxo-7~{H}-pteridin-2-yl]amino]benzenesulfonamide
SMILES	c1ccc(c(c1)C2C(=O)N(c3cnc(nc3N2C)Nc4ccc(cc4)S(=O)(=O)N)C)Br
Canonical_SMILES	O=C1N(C)c2cnc(nc2N([C@@H]1c1ccccc1Br)C)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C20H19BrN6O3S/c1-26-16-11-23-20(24-12-7-9-13(10-8-12)31(22,29)30)25-18(16)27(2)17(19(26)28)14-5-3-4-6-15(14)21/h3-11,17H,1-2H3,(H2,22,29,30)(H,23,24,25)/f/h24H,22H2
InChI_3D	1S/C20H19BrN6O3S/c1-26-16-11-23-20(24-12-7-9-13(10-8-12)31(22,29)30)25-18(16)27(2)17(19(26)28)14-5-3-4-6-15(14)21/h3-11,17H,1-2H3,(H2,22,29,30)(H,23,24,25)/t17-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,8,4,5,6,7,9,12,13,10,14,11,18,15,17,16,31,25,21,26,22,23,24,27,28,29,30/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:31.6/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;d9;s4d5;s6d7;d8s10;s11;;;s10s17;;;s9d16;d15s16;s11s17s19;s15s18s20;;s12s16;d17;;;s13s25d28d29;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s19;s20;s20;s20;s25;s25;s26;/rC:-3.0465,-.4234,0;-3.6953,.3377,0;-2.062,-.2478,0;5.2029,.0083,0;6.07,1.5111,0;6.0736,-.494,0;6.9407,1.0088,0;-3.3561,1.2839,0;2.6038,-.4989,0;-1.7228,.6985,0;1.7371,0,0;5.2056,1.0084,0;6.9469,.0036,0;-2.3681,1.4691,0;1.7358,1.0057,0;3.4735,1.0079,0;;0,1.0057,0;.8676,-1.4978,0;.8679,2.5135,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;8.6792,-.9959,0;4.3394,1.5081,0;-.8653,-.5012,0;7.3133,-1.3623,0;8.3128,.37,0;7.813,-.4961,0;-2.0307,2.4105,0;-3.2152,-.894,0;-4.1871,.2478,0;-1.7393,-.6297,0;4.7696,-.2411,0;6.0692,2.0111,0;6.0722,-.994,0;7.3729,1.2602,0;-3.6805,1.6644,0;2.6037,-.9989,0;-.1728,1.4749,0;.3676,-1.4976,0;.8674,-1.9978,0;1.3676,-1.498,0;.3679,2.5135,0;.8679,3.0135,0;1.3679,2.5135,0;8.6793,-1.4959,0;9.1121,-.7458,0;4.3393,2.0081,0;
Duplicates	CHEMBL5188177_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188177_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188177_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188177_s0.sdf