CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197920 (2540823)

Formula C₂₀H₂₅BrN₄

MW 401.35

InChIKey AEZLLEMGXOLCTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.9

logP 5.8585

PSA 42.22

MR 108.856

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.02234

PM7_Total_Energy_ev -3760.08387

PM7_Electronic_Energy_ev -33187.63782

PM7_Dipole_Debye 8.5511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 364.92

PM7_COSMO_Volue_cubic_ang 454.27

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 2.883692438960357

OPENEYE_Name 2-(4-bromophenyl)-~{N}-(1,1,3,3-tetramethylbutyl)imidazo[1,2-a]pyrimidin-3-amine

SMILES c1cc(ccc1c2c(n3c(n2)nccc3)NC(C)(C)CC(C)(C)C)Br

Canonical_SMILES Brc1ccc(cc1)c1nc2n(c1NC(CC(C)(C)C)(C)C)cccn2

InChI 1/C20H25BrN4/c1-19(2,3)13-20(4,5)24-17-16(14-7-9-15(21)10-8-14)23-18-22-11-6-12-25(17)18/h6-12,24H,13H2,1-5H3

InChI_3D 1S/C20H25BrN4/c1-19(2,3)13-20(4,5)24-17-16(14-7-9-15(21)10-8-14)23-18-22-11-6-12-25(17)18/h6-12,24H,13H2,1-5H3

AuxInfo 1/0/N:13,14,15,16,17,10,1,2,3,4,12,11,18,5,6,7,8,9,19,20,25,22,21,24,23/E:(1,2,3)(4,5)(7,8)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;;;;;;s13s14s15s18;s16s17s18;s7d9;s9d12;s8s9s11;s8s20;s6;s1;s2;s3;s4;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s24;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;4.5632,4.0125,0;4.4892,2.6003,0;3.151,4.0866,0;1.6646,2.7484,0;1.5906,1.3361,0;3.0769,2.6743,0;3.8201,3.3434,0;2.3337,2.0052,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.8978,3.6409,0;4.2287,4.3841,0;4.9348,4.3471,0;4.1176,2.2657,0;4.8608,2.9348,0;4.8237,2.2287,0;2.7794,3.752,0;3.5226,4.4211,0;2.8164,4.4582,0;2.0362,3.0829,0;1.2931,2.4138,0;1.3301,3.12,0;1.256,1.7077,0;1.9251,.9645,0;1.219,1.0016,0;3.4115,2.3027,0;2.7424,3.0459,0;3.4919,1.366,0;

Duplicates CHEMBL5197920

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197920.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197920.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197920.sdf

Formula	C₂₀H₂₅BrN₄
MW	401.35
InChIKey	AEZLLEMGXOLCTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.9
logP	5.8585
PSA	42.22
MR	108.856
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.02234
PM7_Total_Energy_ev	-3760.08387
PM7_Electronic_Energy_ev	-33187.63782
PM7_Dipole_Debye	8.5511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	364.92
PM7_COSMO_Volue_cubic_ang	454.27
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	2.883692438960357
OPENEYE_Name	2-(4-bromophenyl)-~{N}-(1,1,3,3-tetramethylbutyl)imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1cc(ccc1c2c(n3c(n2)nccc3)NC(C)(C)CC(C)(C)C)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc2n(c1NC(CC(C)(C)C)(C)C)cccn2
InChI	1/C20H25BrN4/c1-19(2,3)13-20(4,5)24-17-16(14-7-9-15(21)10-8-14)23-18-22-11-6-12-25(17)18/h6-12,24H,13H2,1-5H3
InChI_3D	1S/C20H25BrN4/c1-19(2,3)13-20(4,5)24-17-16(14-7-9-15(21)10-8-14)23-18-22-11-6-12-25(17)18/h6-12,24H,13H2,1-5H3
AuxInfo	1/0/N:13,14,15,16,17,10,1,2,3,4,12,11,18,5,6,7,8,9,19,20,25,22,21,24,23/E:(1,2,3)(4,5)(7,8)(9,10)/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;;;;;;s13s14s15s18;s16s17s18;s7d9;s9d12;s8s9s11;s8s20;s6;s1;s2;s3;s4;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s24;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;4.5632,4.0125,0;4.4892,2.6003,0;3.151,4.0866,0;1.6646,2.7484,0;1.5906,1.3361,0;3.0769,2.6743,0;3.8201,3.3434,0;2.3337,2.0052,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.8978,3.6409,0;4.2287,4.3841,0;4.9348,4.3471,0;4.1176,2.2657,0;4.8608,2.9348,0;4.8237,2.2287,0;2.7794,3.752,0;3.5226,4.4211,0;2.8164,4.4582,0;2.0362,3.0829,0;1.2931,2.4138,0;1.3301,3.12,0;1.256,1.7077,0;1.9251,.9645,0;1.219,1.0016,0;3.4115,2.3027,0;2.7424,3.0459,0;3.4919,1.366,0;
Duplicates	CHEMBL5197920
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197920.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197920.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197920.sdf