CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199955 (2542950)

Formula C₁₉H₁₇BrN₂O₃

MW 401.26

InChIKey ASCWOBQFXJWESY-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.5989

PSA 53.47

MR 100.08

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.61261

PM7_Total_Energy_ev -4041.71863

PM7_Electronic_Energy_ev -31566.38539

PM7_Dipole_Debye 3.02753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 353.46

PM7_COSMO_Volue_cubic_ang 421.49

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 3.182451659143589

OPENEYE_Name 5-(4-bromophenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine

SMILES c1cc(ccc1c2cncnc2c3cc(c(c(c3)OC)OC)OC)Br

Canonical_SMILES COc1cc(cc(c1OC)OC)c1ncncc1c1ccc(cc1)Br

InChI 1/C19H17BrN2O3/c1-23-16-8-13(9-17(24-2)19(16)25-3)18-15(10-21-11-22-18)12-4-6-14(20)7-5-12/h4-11H,1-3H3

InChI_3D 1S/C19H17BrN2O3/c1-23-16-8-13(9-17(24-2)19(16)25-3)18-15(10-21-11-22-18)12-4-6-14(20)7-5-12/h4-11H,1-3H3

AuxInfo 1/0/N:17,18,19,1,2,3,4,5,6,7,8,9,10,15,11,12,13,16,14,25,20,21,22,23,24/E:(1,2)(4,5)(6,7)(8,9)(16,17)(23,24)/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;d7s9;s5;d6;d12s13;s3d4;s10s11;;;;s7d8;s8d16;s12s17;s13s18;s14s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;1.7349,-1.9951,0;-.0001,-1.9951,0;0,1.0051,0;1.7348,1.0051,0;-1.5143,-.8771,0;.8674,-1.4976,0;;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,-3.508,0;-3.254,-1.8847,0;.8674,-.4976,0;3.4669,-2.9952,0;-.8706,-4.4977,0;1.7334,-5.008,0;.8674,1.5126,0;1.7348,0,0;2.6024,-3.4977,0;-.8676,-3.4977,0;.8674,-4.508,0;-4.1193,-2.3859,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;2.1675,-1.7445,0;-.4328,-1.7445,0;-.4337,1.2538,0;2.1685,1.2538,0;3.2157,-2.5629,0;3.7182,-3.4275,0;3.8992,-2.7439,0;-.3706,-4.4992,0;-1.3705,-4.4963,0;-.872,-4.9977,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;

Duplicates CHEMBL5199955

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199955.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199955.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199955.sdf

Formula	C₁₉H₁₇BrN₂O₃
MW	401.26
InChIKey	ASCWOBQFXJWESY-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.5989
PSA	53.47
MR	100.08
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.61261
PM7_Total_Energy_ev	-4041.71863
PM7_Electronic_Energy_ev	-31566.38539
PM7_Dipole_Debye	3.02753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	353.46
PM7_COSMO_Volue_cubic_ang	421.49
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	3.182451659143589
OPENEYE_Name	5-(4-bromophenyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine
SMILES	c1cc(ccc1c2cncnc2c3cc(c(c(c3)OC)OC)OC)Br
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1ncncc1c1ccc(cc1)Br
InChI	1/C19H17BrN2O3/c1-23-16-8-13(9-17(24-2)19(16)25-3)18-15(10-21-11-22-18)12-4-6-14(20)7-5-12/h4-11H,1-3H3
InChI_3D	1S/C19H17BrN2O3/c1-23-16-8-13(9-17(24-2)19(16)25-3)18-15(10-21-11-22-18)12-4-6-14(20)7-5-12/h4-11H,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,3,4,5,6,7,8,9,10,15,11,12,13,16,14,25,20,21,22,23,24/E:(1,2)(4,5)(6,7)(8,9)(16,17)(23,24)/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;d7s9;s5;d6;d12s13;s3d4;s10s11;;;;s7d8;s8d16;s12s17;s13s18;s14s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;1.7349,-1.9951,0;-.0001,-1.9951,0;0,1.0051,0;1.7348,1.0051,0;-1.5143,-.8771,0;.8674,-1.4976,0;;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,-3.508,0;-3.254,-1.8847,0;.8674,-.4976,0;3.4669,-2.9952,0;-.8706,-4.4977,0;1.7334,-5.008,0;.8674,1.5126,0;1.7348,0,0;2.6024,-3.4977,0;-.8676,-3.4977,0;.8674,-4.508,0;-4.1193,-2.3859,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;2.1675,-1.7445,0;-.4328,-1.7445,0;-.4337,1.2538,0;2.1685,1.2538,0;3.2157,-2.5629,0;3.7182,-3.4275,0;3.8992,-2.7439,0;-.3706,-4.4992,0;-1.3705,-4.4963,0;-.872,-4.9977,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;
Duplicates	CHEMBL5199955
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199955.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199955.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199955.sdf