CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190209_p0 (2532386)

Formula C₂₃H₂₈BrN₅O

MW 470.41

InChIKey OUZYRNZZJYVBQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.7465

PSA 54.69

MR 127.326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.11674

PM7_Total_Energy_ev -4649.7394

PM7_Electronic_Energy_ev -44863.34937

PM7_Dipole_Debye 8.95886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.98

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 403.75

PM7_COSMO_Volue_cubic_ang 528.86

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 7.98

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -4.3075

PM7_Electronigativity_ev 4.3075

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 2.5261478897208987

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

SMILES c1cc(cc(c1c2c(n3c(n2)nccc3)NC4CCCCC4)CN5CCOCC5)Br

Canonical_SMILES Brc1ccc(c(c1)CN1CCOCC1)c1nc2n(c1NC1CCCCC1)cccn2

InChI 1/C23H28BrN5O/c24-18-7-8-20(17(15-18)16-28-11-13-30-14-12-28)21-22(26-19-5-2-1-3-6-19)29-10-4-9-25-23(29)27-21/h4,7-10,15,19,26H,1-3,5-6,11-14,16H2

InChI_3D 1S/C23H28BrN5O/c24-18-7-8-20(17(15-18)16-28-11-13-30-14-12-28)21-22(26-19-5-2-1-3-6-19)29-10-4-9-25-23(29)27-21/h4,7-10,15,19,26H,1-3,5-6,11-14,16H2

AuxInfo 1/0/N:13,14,15,10,16,17,2,1,12,11,18,19,20,21,3,23,5,6,22,4,7,8,9,30,25,28,24,27,26,29/E:(2,3)(5,6)(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;;;d10;s10;;s13;s13;s14;s15;;;s18;s19;s16s17;s5;s7d9;s9d12;s8s9s11;s18s19s23;s8s22;s20s21;s6;s1;s2;s3;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s28;/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;4.2823,-3.967,0;2.7809,-3.0974,0;3.7785,-4.8368,0;2.2771,-3.9672,0;1.8319,2.5626,0;4.2821,-2.2363,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.7809,-3.1017,0;3.0028,1.262,0;2.7733,-4.8413,0;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;4.6651,-3.6454,0;4.6651,-4.2885,0;2.3115,-2.9253,0;2.8694,-2.6053,0;4.2484,-5.0075,0;3.6929,-5.3294,0;1.8924,-4.2866,0;1.8952,-3.6445,0;1.5225,2.1698,0;4.7148,-2.4869,0;3.8495,-1.9857,0;3.4919,1.366,0;

Duplicates CHEMBL5190209_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190209_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190209_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190209_p0.sdf

Formula	C₂₃H₂₈BrN₅O
MW	470.41
InChIKey	OUZYRNZZJYVBQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.7465
PSA	54.69
MR	127.326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.11674
PM7_Total_Energy_ev	-4649.7394
PM7_Electronic_Energy_ev	-44863.34937
PM7_Dipole_Debye	8.95886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.98
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	403.75
PM7_COSMO_Volue_cubic_ang	528.86
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	7.98
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-4.3075
PM7_Electronigativity_ev	4.3075
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	2.5261478897208987
OPENEYE_Name	2-[4-bromo-2-(morpholinomethyl)phenyl]-~{N}-cyclohexyl-imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1cc(cc(c1c2c(n3c(n2)nccc3)NC4CCCCC4)CN5CCOCC5)Br
Canonical_SMILES	Brc1ccc(c(c1)CN1CCOCC1)c1nc2n(c1NC1CCCCC1)cccn2
InChI	1/C23H28BrN5O/c24-18-7-8-20(17(15-18)16-28-11-13-30-14-12-28)21-22(26-19-5-2-1-3-6-19)29-10-4-9-25-23(29)27-21/h4,7-10,15,19,26H,1-3,5-6,11-14,16H2
InChI_3D	1S/C23H28BrN5O/c24-18-7-8-20(17(15-18)16-28-11-13-30-14-12-28)21-22(26-19-5-2-1-3-6-19)29-10-4-9-25-23(29)27-21/h4,7-10,15,19,26H,1-3,5-6,11-14,16H2
AuxInfo	1/0/N:13,14,15,10,16,17,2,1,12,11,18,19,20,21,3,23,5,6,22,4,7,8,9,30,25,28,24,27,26,29/E:(2,3)(5,6)(11,12)(13,14)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;;;d10;s10;;s13;s13;s14;s15;;;s18;s19;s16s17;s5;s7d9;s9d12;s8s9s11;s18s19s23;s8s22;s20s21;s6;s1;s2;s3;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s28;/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;4.2823,-3.967,0;2.7809,-3.0974,0;3.7785,-4.8368,0;2.2771,-3.9672,0;1.8319,2.5626,0;4.2821,-2.2363,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.7809,-3.1017,0;3.0028,1.262,0;2.7733,-4.8413,0;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;4.6651,-3.6454,0;4.6651,-4.2885,0;2.3115,-2.9253,0;2.8694,-2.6053,0;4.2484,-5.0075,0;3.6929,-5.3294,0;1.8924,-4.2866,0;1.8952,-3.6445,0;1.5225,2.1698,0;4.7148,-2.4869,0;3.8495,-1.9857,0;3.4919,1.366,0;
Duplicates	CHEMBL5190209_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190209_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190209_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190209_p0.sdf