CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06874 (6195)

Formula C₂₁H₁₆BrN₅O₂

MW 450.29

InChIKey LSIZSSASMKSUIU-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.70046

PSA 114.85

MR 111.282

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.38057

PM7_Total_Energy_ev -4537.15544

PM7_Electronic_Energy_ev -37268.61342

PM7_Dipole_Debye 9.57595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 398.45

PM7_COSMO_Volue_cubic_ang 485.6

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 3.4718382950361812

OPENEYE_Name 4-[5-bromo-2-(4-cyanoanilino)-6-(hydroxymethyl)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2nc(c(c(n2)Oc3c(cc(cc3C)C#N)C)Br)CO

Canonical_SMILES N#Cc1ccc(cc1)Nc1nc(CO)c(c(n1)Oc1c(C)cc(cc1C)C#N)Br

InChI 1/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)/f/h25H

InChI_3D 1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)

AuxInfo 1/1/N:19,20,3,4,5,6,7,8,1,2,21,11,12,9,10,13,16,15,14,17,18,29,22,23,26,24,25,27,28/E:(1,2)(3,4)(5,6)(7,8)(12,13)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;s1s3d4;s2d7s8;s7;d8;s5d6;d11s12;;d15;s15;;s11;s12;s16;t1;t2;s16d18;d17s18;s13s18;s21;s14s17;s15;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;/rC:2.6139,5.513,0;4.3405,-4.2528,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6099,-4.2553,0;3.4774,-2.7528,0;2.611,4.513,0;3.4745,-3.7528,0;1.7394,-3.7527,0;2.6069,-2.2502,0;2.6052,2.5026,0;1.7334,-2.7476,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8748,-4.2553,0;2.6098,-1.2502,0;-.8675,1.5026,0;2.6167,6.513,0;5.2065,-4.7528,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-1.7349,2.0001,0;.8674,-2.2476,0;-.8653,-.5012,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6106,-4.7553,0;3.9108,-2.5034,0;.6235,-3.823,0;.4425,-4.5066,0;1.1261,-4.6876,0;2.1098,-1.2487,0;2.6113,-.7502,0;3.1098,-1.2517,0;-1.1162,1.0689,0;-.6187,1.9363,0;3.0346,1.2513,0;-2.1672,1.7488,0;

Duplicates DB06874

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06874.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06874.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06874.sdf

Formula	C₂₁H₁₆BrN₅O₂
MW	450.29
InChIKey	LSIZSSASMKSUIU-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.70046
PSA	114.85
MR	111.282
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.38057
PM7_Total_Energy_ev	-4537.15544
PM7_Electronic_Energy_ev	-37268.61342
PM7_Dipole_Debye	9.57595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	398.45
PM7_COSMO_Volue_cubic_ang	485.6
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	3.4718382950361812
OPENEYE_Name	4-[5-bromo-2-(4-cyanoanilino)-6-(hydroxymethyl)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(c(c(n2)Oc3c(cc(cc3C)C#N)C)Br)CO
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nc(CO)c(c(n1)Oc1c(C)cc(cc1C)C#N)Br
InChI	1/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)/f/h25H
InChI_3D	1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)
AuxInfo	1/1/N:19,20,3,4,5,6,7,8,1,2,21,11,12,9,10,13,16,15,14,17,18,29,22,23,26,24,25,27,28/E:(1,2)(3,4)(5,6)(7,8)(12,13)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;s1s3d4;s2d7s8;s7;d8;s5d6;d11s12;;d15;s15;;s11;s12;s16;t1;t2;s16d18;d17s18;s13s18;s21;s14s17;s15;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;/rC:2.6139,5.513,0;4.3405,-4.2528,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6099,-4.2553,0;3.4774,-2.7528,0;2.611,4.513,0;3.4745,-3.7528,0;1.7394,-3.7527,0;2.6069,-2.2502,0;2.6052,2.5026,0;1.7334,-2.7476,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8748,-4.2553,0;2.6098,-1.2502,0;-.8675,1.5026,0;2.6167,6.513,0;5.2065,-4.7528,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-1.7349,2.0001,0;.8674,-2.2476,0;-.8653,-.5012,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6106,-4.7553,0;3.9108,-2.5034,0;.6235,-3.823,0;.4425,-4.5066,0;1.1261,-4.6876,0;2.1098,-1.2487,0;2.6113,-.7502,0;3.1098,-1.2517,0;-1.1162,1.0689,0;-.6187,1.9363,0;3.0346,1.2513,0;-2.1672,1.7488,0;
Duplicates	DB06874
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06874.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06874.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06874.sdf