CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197150 (2540002)

Formula C₂₀H₂₅BrN₄

MW 401.35

InChIKey CNMKWESGTXYFTO-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 72.53778

PM7_Total_Energy_ev -3760.28397

PM7_Electronic_Energy_ev -32852.91589

PM7_Dipole_Debye 2.22658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.107

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 376.19

PM7_COSMO_Volue_cubic_ang 453.85

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.107

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 2.5018960435475304

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

SMILES c1cc(ccc1c2c(nc3n2cccn3)NC(C)(C)CC(C)(C)C)Br

Canonical_SMILES Brc1ccc(cc1)c1c(nc2n1cccn2)NC(CC(C)(C)C)(C)C

InChI 1/C20H25BrN4/c1-19(2,3)13-20(4,5)24-17-16(14-7-9-15(21)10-8-14)25-12-6-11-22-18(25)23-17/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)25-12-6-11-22-18(25)23-17/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;s8d9;s9d12;s7s9s11;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:2.3316,2.0033,0;3.9816,1.4671,0;2.6422,2.9593,0;4.2923,2.4231,0;3.0028,1.262,0;3.6242,3.174,0;2.6938,.311,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;7.3838,.1306,0;6.0178,.4966,0;7.0179,-1.2354,0;5.2859,-2.2355,0;3.9199,-1.8696,0;5.6518,-.8695,0;6.5178,-.3694,0;4.7859,-1.3695,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;4.2858,-.5035,0;3.9332,4.1251,0;1.8426,1.8986,0;4.3156,1.095,0;2.3066,3.3299,0;4.7817,2.5256,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;7.1338,.5636,0;7.6339,-.3024,0;7.8168,.3806,0;6.4508,.7466,0;5.5848,.2465,0;5.7678,.9296,0;7.4509,-.9854,0;6.5849,-1.4855,0;7.2679,-1.6684,0;5.7189,-1.9855,0;4.8529,-2.4856,0;5.5359,-2.6685,0;3.6698,-1.4366,0;4.1699,-2.3026,0;3.4869,-2.1196,0;5.4018,-.4365,0;5.9019,-1.3025,0;4.5358,-.0705,0;

Duplicates CHEMBL5197150

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197150.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197150.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197150.sdf

Formula	C₂₀H₂₅BrN₄
MW	401.35
InChIKey	CNMKWESGTXYFTO-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	72.53778
PM7_Total_Energy_ev	-3760.28397
PM7_Electronic_Energy_ev	-32852.91589
PM7_Dipole_Debye	2.22658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.107
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	376.19
PM7_COSMO_Volue_cubic_ang	453.85
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.107
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	2.5018960435475304
OPENEYE_Name	3-(4-bromophenyl)-~{N}-(1,1,3,3-tetramethylbutyl)imidazo[1,2-a]pyrimidin-2-amine
SMILES	c1cc(ccc1c2c(nc3n2cccn3)NC(C)(C)CC(C)(C)C)Br
Canonical_SMILES	Brc1ccc(cc1)c1c(nc2n1cccn2)NC(CC(C)(C)C)(C)C
InChI	1/C20H25BrN4/c1-19(2,3)13-20(4,5)24-17-16(14-7-9-15(21)10-8-14)25-12-6-11-22-18(25)23-17/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)25-12-6-11-22-18(25)23-17/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;s8d9;s9d12;s7s9s11;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:2.3316,2.0033,0;3.9816,1.4671,0;2.6422,2.9593,0;4.2923,2.4231,0;3.0028,1.262,0;3.6242,3.174,0;2.6938,.311,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;7.3838,.1306,0;6.0178,.4966,0;7.0179,-1.2354,0;5.2859,-2.2355,0;3.9199,-1.8696,0;5.6518,-.8695,0;6.5178,-.3694,0;4.7859,-1.3695,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;4.2858,-.5035,0;3.9332,4.1251,0;1.8426,1.8986,0;4.3156,1.095,0;2.3066,3.3299,0;4.7817,2.5256,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;7.1338,.5636,0;7.6339,-.3024,0;7.8168,.3806,0;6.4508,.7466,0;5.5848,.2465,0;5.7678,.9296,0;7.4509,-.9854,0;6.5849,-1.4855,0;7.2679,-1.6684,0;5.7189,-1.9855,0;4.8529,-2.4856,0;5.5359,-2.6685,0;3.6698,-1.4366,0;4.1699,-2.3026,0;3.4869,-2.1196,0;5.4018,-.4365,0;5.9019,-1.3025,0;4.5358,-.0705,0;
Duplicates	CHEMBL5197150
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197150.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197150.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197150.sdf