CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191165_p0 (2533455)

Formula C₁₉H₂₂BrN₅

MW 400.32

InChIKey BXRLWGJRDPCMOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.2603

PSA 48.05

MR 112.109

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.53966

PM7_Total_Energy_ev -3783.0116

PM7_Electronic_Energy_ev -32751.73096

PM7_Dipole_Debye 4.66883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 342.78

PM7_COSMO_Volue_cubic_ang 440.45

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 2.301709373470387

OPENEYE_Name 5-bromo-3-[2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]-1~{H}-indole

SMILES c1cc(cc2c1[nH]cc2CCc3ccnc(n3)N4CCN(CC4)C)Br

Canonical_SMILES CN1CCN(CC1)c1nccc(n1)CCc1c[nH]c2c1cc(Br)cc2

InChI 1/C19H22BrN5/c1-24-8-10-25(11-9-24)19-21-7-6-16(23-19)4-2-14-13-22-18-5-3-15(20)12-17(14)18/h3,5-7,12-13,22H,2,4,8-11H2,1H3

InChI_3D 1S/C19H22BrN5/c1-24-8-10-25(11-9-24)19-21-7-6-16(23-19)4-2-14-13-22-18-5-3-15(20)12-17(14)18/h3,5-7,12-13,22H,2,4,8-11H2,1H3

AuxInfo 1/0/N:17,18,2,19,1,3,5,15,16,13,14,4,6,8,10,11,7,9,12,25,20,22,21,24,23/E:(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;d6s7;s1d7;s2d4;s3;;;;s13;s14;;s8;s11s18;s5d12;d11s12;s6s9;s12s13s14;s15s16s17;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:.868,1.5138,0;0,1.0058,0;4.5994,-3.371,0;.868,-.4978,0;4.91,-4.3269,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6207,-3.1657,0;3.26,-4.8629,0;2.8976,-6.5552,0;1.6118,-5.3906,0;2.2228,-7.3001,0;.9371,-6.1355,0;.5679,-7.8352,0;3.0028,-1.2636,0;3.3117,-2.2146,0;4.2418,-5.0776,0;2.9495,-3.907,0;2.6938,1.3169,0;2.5887,-5.6041,0;1.2393,-7.094,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;4.9335,-2.9989,0;.8677,-.9978,0;5.3993,-4.4295,0;3.7858,.5023,0;3.3393,-6.3209,0;3.2046,-6.9498,0;1.1888,-5.124,0;1.8013,-4.9279,0;2.6466,-7.5655,0;2.036,-7.7639,0;.494,-6.3673,0;.6311,-5.74,0;.9385,-8.1708,0;.1974,-7.4995,0;.2323,-8.2057,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;

Duplicates CHEMBL5191165_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191165_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191165_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191165_p0.sdf

Formula	C₁₉H₂₂BrN₅
MW	400.32
InChIKey	BXRLWGJRDPCMOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.2603
PSA	48.05
MR	112.109
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.53966
PM7_Total_Energy_ev	-3783.0116
PM7_Electronic_Energy_ev	-32751.73096
PM7_Dipole_Debye	4.66883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	342.78
PM7_COSMO_Volue_cubic_ang	440.45
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	2.301709373470387
OPENEYE_Name	5-bromo-3-[2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2CCc3ccnc(n3)N4CCN(CC4)C)Br
Canonical_SMILES	CN1CCN(CC1)c1nccc(n1)CCc1c[nH]c2c1cc(Br)cc2
InChI	1/C19H22BrN5/c1-24-8-10-25(11-9-24)19-21-7-6-16(23-19)4-2-14-13-22-18-5-3-15(20)12-17(14)18/h3,5-7,12-13,22H,2,4,8-11H2,1H3
InChI_3D	1S/C19H22BrN5/c1-24-8-10-25(11-9-24)19-21-7-6-16(23-19)4-2-14-13-22-18-5-3-15(20)12-17(14)18/h3,5-7,12-13,22H,2,4,8-11H2,1H3
AuxInfo	1/0/N:17,18,2,19,1,3,5,15,16,13,14,4,6,8,10,11,7,9,12,25,20,22,21,24,23/E:(8,9)(10,11)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;d6s7;s1d7;s2d4;s3;;;;s13;s14;;s8;s11s18;s5d12;d11s12;s6s9;s12s13s14;s15s16s17;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:.868,1.5138,0;0,1.0058,0;4.5994,-3.371,0;.868,-.4978,0;4.91,-4.3269,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6207,-3.1657,0;3.26,-4.8629,0;2.8976,-6.5552,0;1.6118,-5.3906,0;2.2228,-7.3001,0;.9371,-6.1355,0;.5679,-7.8352,0;3.0028,-1.2636,0;3.3117,-2.2146,0;4.2418,-5.0776,0;2.9495,-3.907,0;2.6938,1.3169,0;2.5887,-5.6041,0;1.2393,-7.094,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;4.9335,-2.9989,0;.8677,-.9978,0;5.3993,-4.4295,0;3.7858,.5023,0;3.3393,-6.3209,0;3.2046,-6.9498,0;1.1888,-5.124,0;1.8013,-4.9279,0;2.6466,-7.5655,0;2.036,-7.7639,0;.494,-6.3673,0;.6311,-5.74,0;.9385,-8.1708,0;.1974,-7.4995,0;.2323,-8.2057,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;
Duplicates	CHEMBL5191165_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191165_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191165_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191165_p0.sdf