CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15059 (12214)

Formula C₁₆H₁₄Br₂N₆O₄S

MW 546.19

InChIKey DKULOVKANLVDEA-GETYNBQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.59

logP 4.3859

PSA 150.59

MR 111.94

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.62177

PM7_Total_Energy_ev -5071.89853

PM7_Electronic_Energy_ev -40724.0358

PM7_Dipole_Debye 5.77336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 406.81

PM7_COSMO_Volue_cubic_ang 485.57

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.2535

PM7_Electronigativity_ev 5.2535

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.3934909934833395

OPENEYE_Name 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine

SMILES c1cc(ccc1c2c(ncnc2OCCOc3ncc(cn3)Br)NS(=O)(=O)N)Br

Canonical_SMILES Brc1ccc(cc1)c1c(OCCOc2ncc(cn2)Br)ncnc1NS(=O)(=O)N

InChI 1/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)/f/h24H,19H2

InChI_3D 1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)

AuxInfo 1/1/N:1,2,3,4,15,16,5,6,7,8,10,11,9,12,13,14,28,29,21,17,18,19,20,22,23,24,25,26,27/E:(1,2)(3,4)(7,8)(20,21)(25,26)/F:m/E:m/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCNNNNNNOOOOSBrBrHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s8;s3d4;d5s6;d9;s9;;;s15;s5d14;d6s14;d7s12;s7d13;;s12;;;s13s15;s14s16;s21s22d23d24;s10;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s21;s21;s22;/rC:6.0495,-2.2561,0;7.7845,-2.2635,0;6.0453,-3.2613,0;7.7802,-3.2687,0;0,1.0051,0;.8674,-.4976,0;6.9355,1.9926,0;6.9192,-1.7623,0;6.9266,-.0123,0;6.9106,-3.7727,0;;7.7985,.4877,0;6.0635,.4926,0;1.7348,1.0051,0;4.3314,.4976,0;3.4668,1.0001,0;.8674,1.5126,0;1.7348,0,0;7.8072,1.4927,0;6.0636,1.4926,0;10.3995,.9727,0;8.6617,-.0173,0;10.0255,-.3912,0;9.0356,1.3466,0;5.196,-.0049,0;2.6023,1.5026,0;9.5306,.4777,0;6.9063,-4.7727,0;-.8653,-.5012,0;5.618,-2.0036,0;8.2182,-2.0147,0;5.6104,-3.5081,0;8.2129,-3.5192,0;-.4337,1.2538,0;.8674,-.9976,0;6.9355,2.4926,0;4.0802,.0653,0;4.5827,.9299,0;3.7181,1.4324,0;3.2156,.5678,0;10.4023,1.4727,0;10.831,.7202,0;8.6588,-.5173,0;

Duplicates DB15059

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15059.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15059.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15059.sdf

Formula	C₁₆H₁₄Br₂N₆O₄S
MW	546.19
InChIKey	DKULOVKANLVDEA-GETYNBQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.59
logP	4.3859
PSA	150.59
MR	111.94
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.62177
PM7_Total_Energy_ev	-5071.89853
PM7_Electronic_Energy_ev	-40724.0358
PM7_Dipole_Debye	5.77336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	406.81
PM7_COSMO_Volue_cubic_ang	485.57
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.2535
PM7_Electronigativity_ev	5.2535
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.3934909934833395
OPENEYE_Name	5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
SMILES	c1cc(ccc1c2c(ncnc2OCCOc3ncc(cn3)Br)NS(=O)(=O)N)Br
Canonical_SMILES	Brc1ccc(cc1)c1c(OCCOc2ncc(cn2)Br)ncnc1NS(=O)(=O)N
InChI	1/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)/f/h24H,19H2
InChI_3D	1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)
AuxInfo	1/1/N:1,2,3,4,15,16,5,6,7,8,10,11,9,12,13,14,28,29,21,17,18,19,20,22,23,24,25,26,27/E:(1,2)(3,4)(7,8)(20,21)(25,26)/F:m/E:m/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCNNNNNNOOOOSBrBrHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s8;s3d4;d5s6;d9;s9;;;s15;s5d14;d6s14;d7s12;s7d13;;s12;;;s13s15;s14s16;s21s22d23d24;s10;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s21;s21;s22;/rC:6.0495,-2.2561,0;7.7845,-2.2635,0;6.0453,-3.2613,0;7.7802,-3.2687,0;0,1.0051,0;.8674,-.4976,0;6.9355,1.9926,0;6.9192,-1.7623,0;6.9266,-.0123,0;6.9106,-3.7727,0;;7.7985,.4877,0;6.0635,.4926,0;1.7348,1.0051,0;4.3314,.4976,0;3.4668,1.0001,0;.8674,1.5126,0;1.7348,0,0;7.8072,1.4927,0;6.0636,1.4926,0;10.3995,.9727,0;8.6617,-.0173,0;10.0255,-.3912,0;9.0356,1.3466,0;5.196,-.0049,0;2.6023,1.5026,0;9.5306,.4777,0;6.9063,-4.7727,0;-.8653,-.5012,0;5.618,-2.0036,0;8.2182,-2.0147,0;5.6104,-3.5081,0;8.2129,-3.5192,0;-.4337,1.2538,0;.8674,-.9976,0;6.9355,2.4926,0;4.0802,.0653,0;4.5827,.9299,0;3.7181,1.4324,0;3.2156,.5678,0;10.4023,1.4727,0;10.831,.7202,0;8.6588,-.5173,0;
Duplicates	DB15059
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15059.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15059.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15059.sdf