CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189300_p0 (2531364)

Formula C₂₅H₂₂BrFN₄O

MW 493.38

InChIKey NABAWQRCDXXOMF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.7367

PSA 40.85

MR 133.704

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.47703

PM7_Total_Energy_ev -5094.10545

PM7_Electronic_Energy_ev -44233.6748

PM7_Dipole_Debye 8.27707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 440.25

PM7_COSMO_Volue_cubic_ang 527.78

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.7882129651933036

OPENEYE_Name [4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone

SMILES c1ccc(c(c1)C(=O)N2CCN(CC2)Cc3c(nc4n3cccc4)c5ccc(cc5)Br)F

Canonical_SMILES Brc1ccc(cc1)c1nc2n(c1CN1CCN(CC1)C(=O)c1ccccc1F)cccc2

InChI 1/C25H22BrFN4O/c26-19-10-8-18(9-11-19)24-22(31-12-4-3-7-23(31)28-24)17-29-13-15-30(16-14-29)25(32)20-5-1-2-6-21(20)27/h1-12H,13-17H2

InChI_3D 1S/C25H22BrFN4O/c26-19-10-8-18(9-11-19)24-22(31-12-4-3-7-23(31)28-24)17-29-13-15-30(16-14-29)25(32)20-5-1-2-6-21(20)27/h1-12H,13-17H2

AuxInfo 1/0/N:1,2,17,18,5,6,16,3,4,7,8,19,23,24,21,22,25,9,12,10,11,14,15,13,20,32,31,26,29,28,27,30/E:(8,9)(10,11)(13,14)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;d13;;s15;d16;s17;d18;s10;;;s21;s22;s14;s13d15;s14s15s19;s20s21s22;s23s24s25;d20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:7.6025,5.9043,0;7.9172,6.8536,0;4.7832,1.3698,0;4.7833,-.3652,0;6.6243,5.6965,0;7.2468,7.6026,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;5.954,6.4455,0;6.2618,7.4024,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;4.2422,6.0817,0;4.6043,4.3894,0;2.9544,4.9255,0;4.2937,3.4335,0;2.6438,3.9696,0;3.0029,2.2678,0;2.6938,-.3126,0;1.736,1.0058,0;3.9332,5.1307,0;3.3119,3.2189,0;3.5731,6.8249,0;5.5949,8.1475,0;7.2962,.5024,0;7.936,5.5318,0;8.4067,6.9554,0;4.5326,1.8024,0;4.5327,-.7979,0;6.4691,5.2212,0;7.4041,8.0772,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;4.9114,4.7839,0;5.046,4.155,0;2.4594,4.9956,0;2.9379,5.4252,0;4.7889,3.3648,0;4.313,2.9339,0;2.3344,3.5768,0;2.2028,4.2052,0;2.5273,2.4224,0;3.4784,2.1133,0;

Duplicates CHEMBL5189300_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189300_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189300_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189300_p0.sdf

Formula	C₂₅H₂₂BrFN₄O
MW	493.38
InChIKey	NABAWQRCDXXOMF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.7367
PSA	40.85
MR	133.704
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.47703
PM7_Total_Energy_ev	-5094.10545
PM7_Electronic_Energy_ev	-44233.6748
PM7_Dipole_Debye	8.27707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	440.25
PM7_COSMO_Volue_cubic_ang	527.78
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.7882129651933036
OPENEYE_Name	[4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
SMILES	c1ccc(c(c1)C(=O)N2CCN(CC2)Cc3c(nc4n3cccc4)c5ccc(cc5)Br)F
Canonical_SMILES	Brc1ccc(cc1)c1nc2n(c1CN1CCN(CC1)C(=O)c1ccccc1F)cccc2
InChI	1/C25H22BrFN4O/c26-19-10-8-18(9-11-19)24-22(31-12-4-3-7-23(31)28-24)17-29-13-15-30(16-14-29)25(32)20-5-1-2-6-21(20)27/h1-12H,13-17H2
InChI_3D	1S/C25H22BrFN4O/c26-19-10-8-18(9-11-19)24-22(31-12-4-3-7-23(31)28-24)17-29-13-15-30(16-14-29)25(32)20-5-1-2-6-21(20)27/h1-12H,13-17H2
AuxInfo	1/0/N:1,2,17,18,5,6,16,3,4,7,8,19,23,24,21,22,25,9,12,10,11,14,15,13,20,32,31,26,29,28,27,30/E:(8,9)(10,11)(13,14)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;d13;;s15;d16;s17;d18;s10;;;s21;s22;s14;s13d15;s14s15s19;s20s21s22;s23s24s25;d20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:7.6025,5.9043,0;7.9172,6.8536,0;4.7832,1.3698,0;4.7833,-.3652,0;6.6243,5.6965,0;7.2468,7.6026,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;5.954,6.4455,0;6.2618,7.4024,0;6.2962,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;4.2422,6.0817,0;4.6043,4.3894,0;2.9544,4.9255,0;4.2937,3.4335,0;2.6438,3.9696,0;3.0029,2.2678,0;2.6938,-.3126,0;1.736,1.0058,0;3.9332,5.1307,0;3.3119,3.2189,0;3.5731,6.8249,0;5.5949,8.1475,0;7.2962,.5024,0;7.936,5.5318,0;8.4067,6.9554,0;4.5326,1.8024,0;4.5327,-.7979,0;6.4691,5.2212,0;7.4041,8.0772,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;4.9114,4.7839,0;5.046,4.155,0;2.4594,4.9956,0;2.9379,5.4252,0;4.7889,3.3648,0;4.313,2.9339,0;2.3344,3.5768,0;2.2028,4.2052,0;2.5273,2.4224,0;3.4784,2.1133,0;
Duplicates	CHEMBL5189300_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189300_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189300_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189300_p0.sdf