CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08932 (8550)

Formula C₁₉H₂₀Br₂N₆O₄S

MW 588.27

InChIKey JGCMEBMXRHSZKX-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.86

logP 5.1174

PSA 136.6

MR 126.455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.6236

PM7_Total_Energy_ev -5521.73696

PM7_Electronic_Energy_ev -48055.08772

PM7_Dipole_Debye 5.29617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 456.82

PM7_COSMO_Volue_cubic_ang 549.14

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -5.294

PM7_Electronigativity_ev 5.294

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 3.3356862651749584

OPENEYE_Name 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-~{N}-(propylsulfamoyl)pyrimidin-4-amine

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

Canonical_SMILES CCCNS(=O)(=O)Nc1ncnc(c1c1ccc(cc1)Br)OCCOc1ncc(cn1)Br

InChI 1/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)/f/h27H

InChI_3D 1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)

AuxInfo 1/1/N:15,16,1,2,3,4,17,18,19,5,6,7,8,10,11,9,12,13,14,31,32,20,21,22,23,25,24,26,27,28,29,30/E:(3,4)(5,6)(10,11)(22,23)(28,29)/F:m/E:m/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSBrBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s8;s3d4;d5s6;d9;s9;;;s15;s16;;s18;s5d14;d6s14;d7s12;s7d13;s12;s17;;;s13s18;s14s19;s24s25d26d27;s10;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s25;/rC:1.0989,6.3761,0;1.9687,7.8774,0;.2292,6.88,0;1.0989,8.3813,0;0,1.0051,0;.8674,-.4976,0;5.2135,4.9952,0;1.9643,6.8774,0;3.4785,6.0001,0;.2248,7.8852,0;;4.3504,6.5001,0;3.4784,5.0001,0;1.7348,1.0051,0;6.0825,11.5001,0;6.0825,10.5001,0;6.0825,9.5001,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;5.2222,6.0001,0;4.3416,4.4952,0;4.3504,7.5001,0;6.0825,8.5001,0;5.7164,7.1341,0;4.7164,8.8661,0;2.6109,4.5026,0;2.6023,1.5026,0;5.2164,8.0001,0;-.6405,8.3865,0;-.8653,-.5012,0;1.0989,5.8761,0;2.4025,8.1261,0;-.2035,6.6294,0;1.1012,8.8813,0;-.4337,1.2538,0;.8674,-.9976,0;5.645,4.7427,0;6.5825,11.5001,0;5.5825,11.5001,0;6.0825,12.0001,0;5.5825,10.5001,0;6.5825,10.5001,0;5.5825,9.5001,0;6.5825,9.5001,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;3.9174,7.7501,0;6.5155,8.2501,0;

Duplicates DB08932

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08932.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08932.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08932.sdf

Formula	C₁₉H₂₀Br₂N₆O₄S
MW	588.27
InChIKey	JGCMEBMXRHSZKX-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.86
logP	5.1174
PSA	136.6
MR	126.455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.6236
PM7_Total_Energy_ev	-5521.73696
PM7_Electronic_Energy_ev	-48055.08772
PM7_Dipole_Debye	5.29617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	456.82
PM7_COSMO_Volue_cubic_ang	549.14
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-5.294
PM7_Electronigativity_ev	5.294
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	3.3356862651749584
OPENEYE_Name	5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-~{N}-(propylsulfamoyl)pyrimidin-4-amine
SMILES	c1cc(ccc1c2c(ncnc2OCCOc3ncc(cn3)Br)NS(=O)(=O)NCCC)Br
Canonical_SMILES	CCCNS(=O)(=O)Nc1ncnc(c1c1ccc(cc1)Br)OCCOc1ncc(cn1)Br
InChI	1/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)/f/h27H
InChI_3D	1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)
AuxInfo	1/1/N:15,16,1,2,3,4,17,18,19,5,6,7,8,10,11,9,12,13,14,31,32,20,21,22,23,25,24,26,27,28,29,30/E:(3,4)(5,6)(10,11)(22,23)(28,29)/F:m/E:m/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSBrBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s8;s3d4;d5s6;d9;s9;;;s15;s16;;s18;s5d14;d6s14;d7s12;s7d13;s12;s17;;;s13s18;s14s19;s24s25d26d27;s10;s11;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s25;/rC:1.0989,6.3761,0;1.9687,7.8774,0;.2292,6.88,0;1.0989,8.3813,0;0,1.0051,0;.8674,-.4976,0;5.2135,4.9952,0;1.9643,6.8774,0;3.4785,6.0001,0;.2248,7.8852,0;;4.3504,6.5001,0;3.4784,5.0001,0;1.7348,1.0051,0;6.0825,11.5001,0;6.0825,10.5001,0;6.0825,9.5001,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;5.2222,6.0001,0;4.3416,4.4952,0;4.3504,7.5001,0;6.0825,8.5001,0;5.7164,7.1341,0;4.7164,8.8661,0;2.6109,4.5026,0;2.6023,1.5026,0;5.2164,8.0001,0;-.6405,8.3865,0;-.8653,-.5012,0;1.0989,5.8761,0;2.4025,8.1261,0;-.2035,6.6294,0;1.1012,8.8813,0;-.4337,1.2538,0;.8674,-.9976,0;5.645,4.7427,0;6.5825,11.5001,0;5.5825,11.5001,0;6.0825,12.0001,0;5.5825,10.5001,0;6.5825,10.5001,0;5.5825,9.5001,0;6.5825,9.5001,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;3.9174,7.7501,0;6.5155,8.2501,0;
Duplicates	DB08932
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08932.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08932.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08932.sdf