CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193175 (2535647)

Formula C₂₈H₂₅BrN₄

MW 497.44

InChIKey ZYDPMGJUGLYACC-QDIHOGQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.9

logP 7.8629

PSA 56.73

MR 140.833

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.50074

PM7_Total_Energy_ev -4742.89711

PM7_Electronic_Energy_ev -42496.10338

PM7_Dipole_Debye 4.34782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 481.56

PM7_COSMO_Volue_cubic_ang 555.42

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 2.745132391676544

OPENEYE_Name 4-(4-bromophenyl)-6-[1-[(4-isopropylphenyl)methyl]indol-3-yl]pyrimidin-2-amine

SMILES c1ccc2c(c1)c(cn2Cc3ccc(cc3)C(C)C)c4cc(nc(n4)N)c5ccc(cc5)Br

Canonical_SMILES Brc1ccc(cc1)c1nc(N)nc(c1)c1cn(c2c1cccc2)Cc1ccc(cc1)C(C)C

InChI 1/C28H25BrN4/c1-18(2)20-9-7-19(8-10-20)16-33-17-24(23-5-3-4-6-27(23)33)26-15-25(31-28(30)32-26)21-11-13-22(29)14-12-21/h3-15,17-18H,16H2,1-2H3,(H2,30,31,32)/f/h30H2

InChI_3D 1S/C28H25BrN4/c1-18(2)20-9-7-19(8-10-20)16-33-17-24(23-5-3-4-6-27(23)33)26-15-25(31-28(30)32-26)21-11-13-22(29)14-12-21/h3-15,17-18H,16H2,1-2H3,(H2,30,31,32)

AuxInfo 1/1/N:25,26,1,2,3,10,6,7,8,9,4,5,11,12,13,27,14,28,18,19,16,21,15,17,22,23,20,24,33,32,29,30,31/E:(1,2)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d6;s7;s2;d4;s5;;;d3;s4d5;d14s15;s6d7;s8d9;d10s15;s11d12;d13s16;s13s17;;;;s18;s19s25s26;s22d24;d23s24;s14s20s27;s24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s32;s32;/rC:;0,1.0058,0;.868,-.4978,0;5.9356,-1.8829,0;5.5797,-3.581,0;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;.868,1.5138,0;6.9194,-2.0891,0;6.5635,-3.7872,0;3.9815,-1.4688,0;3.2858,.5023,0;1.736,-.0012,0;5.2708,-2.6299,0;2.6938,-.3125,0;3.3118,3.219,0;3.933,5.131,0;1.736,1.0058,0;7.2384,-3.0423,0;4.292,-2.4247,0;3.0028,-1.2636,0;2.6421,-2.9607,0;3.5227,7.1044,0;5.4249,6.4864,0;3.0028,2.268,0;4.4738,6.7954,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;1.9708,-3.7019,0;8.2171,-3.2474,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.7791,-1.408,0;5.2457,-3.953,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;.868,2.0138,0;7.2519,-1.7156,0;6.718,-4.2627,0;4.3155,-1.0968,0;3.7858,.5023,0;3.3682,6.6289,0;3.6772,7.5799,0;3.0472,7.2589,0;5.5794,6.9619,0;5.2704,6.0109,0;5.9004,6.3319,0;3.4783,2.1135,0;2.5273,2.4225,0;4.6283,7.2709,0;2.1239,-4.1779,0;1.482,-3.5965,0;

Duplicates CHEMBL5193175

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193175.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193175.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193175.sdf

Formula	C₂₈H₂₅BrN₄
MW	497.44
InChIKey	ZYDPMGJUGLYACC-QDIHOGQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.9
logP	7.8629
PSA	56.73
MR	140.833
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.50074
PM7_Total_Energy_ev	-4742.89711
PM7_Electronic_Energy_ev	-42496.10338
PM7_Dipole_Debye	4.34782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	481.56
PM7_COSMO_Volue_cubic_ang	555.42
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	2.745132391676544
OPENEYE_Name	4-(4-bromophenyl)-6-[1-[(4-isopropylphenyl)methyl]indol-3-yl]pyrimidin-2-amine
SMILES	c1ccc2c(c1)c(cn2Cc3ccc(cc3)C(C)C)c4cc(nc(n4)N)c5ccc(cc5)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc(N)nc(c1)c1cn(c2c1cccc2)Cc1ccc(cc1)C(C)C
InChI	1/C28H25BrN4/c1-18(2)20-9-7-19(8-10-20)16-33-17-24(23-5-3-4-6-27(23)33)26-15-25(31-28(30)32-26)21-11-13-22(29)14-12-21/h3-15,17-18H,16H2,1-2H3,(H2,30,31,32)/f/h30H2
InChI_3D	1S/C28H25BrN4/c1-18(2)20-9-7-19(8-10-20)16-33-17-24(23-5-3-4-6-27(23)33)26-15-25(31-28(30)32-26)21-11-13-22(29)14-12-21/h3-15,17-18H,16H2,1-2H3,(H2,30,31,32)
AuxInfo	1/1/N:25,26,1,2,3,10,6,7,8,9,4,5,11,12,13,27,14,28,18,19,16,21,15,17,22,23,20,24,33,32,29,30,31/E:(1,2)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d6;s7;s2;d4;s5;;;d3;s4d5;d14s15;s6d7;s8d9;d10s15;s11d12;d13s16;s13s17;;;;s18;s19s25s26;s22d24;d23s24;s14s20s27;s24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s26;s27;s27;s28;s32;s32;/rC:;0,1.0058,0;.868,-.4978,0;5.9356,-1.8829,0;5.5797,-3.581,0;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;.868,1.5138,0;6.9194,-2.0891,0;6.5635,-3.7872,0;3.9815,-1.4688,0;3.2858,.5023,0;1.736,-.0012,0;5.2708,-2.6299,0;2.6938,-.3125,0;3.3118,3.219,0;3.933,5.131,0;1.736,1.0058,0;7.2384,-3.0423,0;4.292,-2.4247,0;3.0028,-1.2636,0;2.6421,-2.9607,0;3.5227,7.1044,0;5.4249,6.4864,0;3.0028,2.268,0;4.4738,6.7954,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;1.9708,-3.7019,0;8.2171,-3.2474,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.7791,-1.408,0;5.2457,-3.953,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;.868,2.0138,0;7.2519,-1.7156,0;6.718,-4.2627,0;4.3155,-1.0968,0;3.7858,.5023,0;3.3682,6.6289,0;3.6772,7.5799,0;3.0472,7.2589,0;5.5794,6.9619,0;5.2704,6.0109,0;5.9004,6.3319,0;3.4783,2.1135,0;2.5273,2.4225,0;4.6283,7.2709,0;2.1239,-4.1779,0;1.482,-3.5965,0;
Duplicates	CHEMBL5193175
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193175.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193175.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193175.sdf