CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196833 (2539672)

Formula C₁₉H₂₁BrN₄

MW 385.31

InChIKey WBGUSRIQGBXLAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

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 5.11

logP 5.2848

PSA 42.22

MR 102.316

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.75805

PM7_Total_Energy_ev -3583.27719

PM7_Electronic_Energy_ev -30022.29906

PM7_Dipole_Debye 8.94225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.114

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 346.41

PM7_COSMO_Volue_cubic_ang 419.02

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.114

PM7_Energy_Gap_ev 7.39

PM7_Global_Hardness_ev 3.695

PM7_Global_Softness_ev 0.2706359945872801

PM7_Chemical_Potential_ev -4.419

PM7_Electronigativity_ev 4.419

PM7_Back_Donation_Energy_ev -0.92375

PM7_Electrophilicity_ev 2.642430446549391

OPENEYE_Name 2-(4-bromo-2-methyl-phenyl)-~{N}-cyclohexyl-imidazo[1,2-a]pyrimidin-3-amine

SMILES c1cc(cc(c1c2c(n3c(n2)nccc3)NC4CCCCC4)C)Br

Canonical_SMILES Brc1ccc(c(c1)C)c1nc2n(c1NC1CCCCC1)cccn2

InChI 1/C19H21BrN4/c1-13-12-14(20)8-9-16(13)17-18(22-15-6-3-2-4-7-15)24-11-5-10-21-19(24)23-17/h5,8-12,15,22H,2-4,6-7H2,1H3

InChI_3D 1S/C19H21BrN4/c1-13-12-14(20)8-9-16(13)17-18(22-15-6-3-2-4-7-15)24-11-5-10-21-19(24)23-17/h5,8-12,15,22H,2-4,6-7H2,1H3

AuxInfo 1/0/N:19,13,14,15,10,16,17,2,1,12,11,3,5,6,18,4,7,8,9,24,21,23,20,22/E:(3,4)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;;;d10;s10;;s13;s13;s14;s15;s16s17;s5;s7d9;s9d12;s8s9s11;s8s18;s6;s1;s2;s3;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s23;/rC:4.7832,.364,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;4.7834,-1.371,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.7658,4.5719,0;2.6492,4.1032,0;.9151,4.0461,0;2.6822,3.0986,0;.9482,3.0415,0;1.8319,2.5626,0;4.2821,-2.2363,0;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;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;1.4323,4.9445,0;2.074,4.9656,0;2.8037,4.5787,0;3.1442,4.0331,0;.4257,3.9436,0;.7296,4.5105,0;3.1713,3.2025,0;2.8704,2.6353,0;.7909,2.5669,0;.4533,3.113,0;1.5225,2.1698,0;3.8495,-1.9857,0;4.7148,-2.4869,0;4.0315,-2.669,0;3.4919,1.366,0;

Duplicates CHEMBL5196833

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196833.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196833.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196833.sdf

Formula	C₁₉H₂₁BrN₄
MW	385.31
InChIKey	WBGUSRIQGBXLAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
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	5.11
logP	5.2848
PSA	42.22
MR	102.316
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.75805
PM7_Total_Energy_ev	-3583.27719
PM7_Electronic_Energy_ev	-30022.29906
PM7_Dipole_Debye	8.94225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.114
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	346.41
PM7_COSMO_Volue_cubic_ang	419.02
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.114
PM7_Energy_Gap_ev	7.39
PM7_Global_Hardness_ev	3.695
PM7_Global_Softness_ev	0.2706359945872801
PM7_Chemical_Potential_ev	-4.419
PM7_Electronigativity_ev	4.419
PM7_Back_Donation_Energy_ev	-0.92375
PM7_Electrophilicity_ev	2.642430446549391
OPENEYE_Name	2-(4-bromo-2-methyl-phenyl)-~{N}-cyclohexyl-imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1cc(cc(c1c2c(n3c(n2)nccc3)NC4CCCCC4)C)Br
Canonical_SMILES	Brc1ccc(c(c1)C)c1nc2n(c1NC1CCCCC1)cccn2
InChI	1/C19H21BrN4/c1-13-12-14(20)8-9-16(13)17-18(22-15-6-3-2-4-7-15)24-11-5-10-21-19(24)23-17/h5,8-12,15,22H,2-4,6-7H2,1H3
InChI_3D	1S/C19H21BrN4/c1-13-12-14(20)8-9-16(13)17-18(22-15-6-3-2-4-7-15)24-11-5-10-21-19(24)23-17/h5,8-12,15,22H,2-4,6-7H2,1H3
AuxInfo	1/0/N:19,13,14,15,10,16,17,2,1,12,11,3,5,6,18,4,7,8,9,24,21,23,20,22/E:(3,4)(6,7)/rA:45nCCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;;;d10;s10;;s13;s13;s14;s15;s16s17;s5;s7d9;s9d12;s8s9s11;s8s18;s6;s1;s2;s3;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s23;/rC:4.7832,.364,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;4.7834,-1.371,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.7658,4.5719,0;2.6492,4.1032,0;.9151,4.0461,0;2.6822,3.0986,0;.9482,3.0415,0;1.8319,2.5626,0;4.2821,-2.2363,0;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;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;1.4323,4.9445,0;2.074,4.9656,0;2.8037,4.5787,0;3.1442,4.0331,0;.4257,3.9436,0;.7296,4.5105,0;3.1713,3.2025,0;2.8704,2.6353,0;.7909,2.5669,0;.4533,3.113,0;1.5225,2.1698,0;3.8495,-1.9857,0;4.7148,-2.4869,0;4.0315,-2.669,0;3.4919,1.366,0;
Duplicates	CHEMBL5196833
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196833.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196833.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196833.sdf