CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07501_p7 (6955)

Formula C₂₁H₂₅BrN₅O₂

MW 459.36

InChIKey MEIJADBULOETOV-WWQSKBRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.7565

PSA 83.74

MR 119.855

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.78505

PM7_Total_Energy_ev -4652.80766

PM7_Electronic_Energy_ev -39333.08921

PM7_Dipole_Debye 25.82803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.484

PM7_LUMO_Energy_ev -3.997

PM7_COSMO_Area_square_ang 434.36

PM7_COSMO_Volue_cubic_ang 513.54

PM7_Electron_Affinity_ev 3.997

PM7_Ionization_Energy_ev 10.484

PM7_Energy_Gap_ev 6.487

PM7_Global_Hardness_ev 3.2435

PM7_Global_Softness_ev 0.3083089255433945

PM7_Chemical_Potential_ev -7.2405

PM7_Electronigativity_ev 7.2405

PM7_Back_Donation_Energy_ev -0.810875

PM7_Electrophilicity_ev 8.0815230846308

OPENEYE_Name [(2~{S})-3-[4-[(4-anilino-5-bromo-pyrimidin-2-yl)amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium

SMILES c1ccc(cc1)Nc2c(cnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)Br

Canonical_SMILES C[NH+](C[C@@H](COc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)Br)O)C

InChI 1/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/p+1/fC21H25BrN5O2/h24-25,27H/q+1

InChI_3D 1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/p+1/t17-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,19,20,11,12,21,13,14,15,16,29,22,24,25,23,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;s14;;;;;;s19s20;s10d16;d15s16;s11s15;s12s16;s17s18s19;s21;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;s26;/rC:4.124,-3.3778,0;4.1269,-2.3778,0;3.2594,-3.8803,0;3.2564,-1.8752,0;2.3889,-3.3777,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;0,1.0051,0;2.3829,-2.3726,0;3.4668,1.0001,0;5.205,-.0101,0;;.8674,-.4976,0;1.7348,1.0051,0;9.0638,-2.5213,0;10.0667,-1.5242,0;8.0667,-1.5184,0;6.0667,-1.5126,0;7.0667,-1.5155,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;9.0667,-1.5213,0;7.0696,-.5155,0;6.0696,-.5126,0;-.8653,-.5012,0;4.557,-3.6278,0;4.5603,-2.1284,0;3.2601,-4.3803,0;3.2578,-1.3752,0;1.9566,-3.629,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-.4337,1.2538,0;8.5638,-2.5198,0;9.5638,-2.5227,0;9.0623,-3.0213,0;10.0652,-2.0242,0;10.0681,-1.0242,0;10.5667,-1.5256,0;8.0652,-2.0184,0;8.0681,-1.0184,0;5.5667,-1.5112,0;6.0652,-2.0126,0;7.0652,-2.0155,0;.4344,-1.7476,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;

Duplicates DB07501_p7;DB07504_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07501_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07501_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07501_p7.sdf

Formula	C₂₁H₂₅BrN₅O₂
MW	459.36
InChIKey	MEIJADBULOETOV-WWQSKBRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.7565
PSA	83.74
MR	119.855
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.78505
PM7_Total_Energy_ev	-4652.80766
PM7_Electronic_Energy_ev	-39333.08921
PM7_Dipole_Debye	25.82803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.484
PM7_LUMO_Energy_ev	-3.997
PM7_COSMO_Area_square_ang	434.36
PM7_COSMO_Volue_cubic_ang	513.54
PM7_Electron_Affinity_ev	3.997
PM7_Ionization_Energy_ev	10.484
PM7_Energy_Gap_ev	6.487
PM7_Global_Hardness_ev	3.2435
PM7_Global_Softness_ev	0.3083089255433945
PM7_Chemical_Potential_ev	-7.2405
PM7_Electronigativity_ev	7.2405
PM7_Back_Donation_Energy_ev	-0.810875
PM7_Electrophilicity_ev	8.0815230846308
OPENEYE_Name	[(2~{S})-3-[4-[(4-anilino-5-bromo-pyrimidin-2-yl)amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)Nc2c(cnc(n2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)Br
Canonical_SMILES	C[NH+](C[C@@H](COc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)Br)O)C
InChI	1/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/p+1/fC21H25BrN5O2/h24-25,27H/q+1
InChI_3D	1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/p+1/t17-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,19,20,11,12,21,13,14,15,16,29,22,24,25,23,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;s14;;;;;;s19s20;s10d16;d15s16;s11s15;s12s16;s17s18s19;s21;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;s26;/rC:4.124,-3.3778,0;4.1269,-2.3778,0;3.2594,-3.8803,0;3.2564,-1.8752,0;2.3889,-3.3777,0;3.4611,.0001,0;4.3329,1.5001,0;4.3301,-.505,0;5.202,.995,0;0,1.0051,0;2.3829,-2.3726,0;3.4668,1.0001,0;5.205,-.0101,0;;.8674,-.4976,0;1.7348,1.0051,0;9.0638,-2.5213,0;10.0667,-1.5242,0;8.0667,-1.5184,0;6.0667,-1.5126,0;7.0667,-1.5155,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;9.0667,-1.5213,0;7.0696,-.5155,0;6.0696,-.5126,0;-.8653,-.5012,0;4.557,-3.6278,0;4.5603,-2.1284,0;3.2601,-4.3803,0;3.2578,-1.3752,0;1.9566,-3.629,0;3.027,-.248,0;4.3336,2.0001,0;4.3272,-1.005,0;5.635,1.245,0;-.4337,1.2538,0;8.5638,-2.5198,0;9.5638,-2.5227,0;9.0623,-3.0213,0;10.0652,-2.0242,0;10.0681,-1.0242,0;10.5667,-1.5256,0;8.0652,-2.0184,0;8.0681,-1.0184,0;5.5667,-1.5112,0;6.0652,-2.0126,0;7.0652,-2.0155,0;.4344,-1.7476,0;2.6037,2.0026,0;7.5033,-.2668,0;9.0681,-1.0213,0;
Duplicates	DB07501_p7;DB07504_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07501_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07501_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07501_p7.sdf