CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189300_p7 (2531365)

Formula C₂₅H₂₃BrFN₄O

MW 494.39

InChIKey NABAWQRCDXXOMF-PTMJNWSQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 4.9509

PSA 42.05

MR 134.666

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.7266

PM7_Total_Energy_ev -5101.27808

PM7_Electronic_Energy_ev -45076.06951

PM7_Dipole_Debye 16.04587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.654

PM7_LUMO_Energy_ev -3.977

PM7_COSMO_Area_square_ang 440.58

PM7_COSMO_Volue_cubic_ang 528.42

PM7_Electron_Affinity_ev 3.977

PM7_Ionization_Energy_ev 11.654

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -7.8155

PM7_Electronigativity_ev 7.8155

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 7.956498664843037

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

SMILES c1ccc(c(c1)C(=O)N2CC[NH+](CC2)Cc3c(nc4n3cccc4)c5ccc(cc5)Br)F

Canonical_SMILES Brc1ccc(cc1)c1nc2n(c1C[NH+]1CCN(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/p+1/fC25H23BrFN4O/h29H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFBrHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-.9282,6.3035,0;-1.31,7.2278,0;4.7832,1.3698,0;4.7833,-.3652,0;.0623,6.1662,0;-.695,8.0229,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;.6773,6.9613,0;.3018,7.8937,0;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;2.4108,6.721,0;2.1708,5.0071,0;3.778,5.66,0;2.5491,4.0759,0;4.1563,4.7288,0;3.0029,2.2678,0;2.6938,-.3126,0;1.736,1.0058,0;2.7871,5.7946,0;3.5437,3.9322,0;3.0249,7.5102,0;.9136,8.6847,0;7.2962,.5024,0;-1.2342,5.908,0;-1.8056,7.2942,0;4.5326,1.8024,0;4.5327,-.7979,0;.2512,5.7033,0;-.8859,8.485,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;1.8362,5.3787,0;1.747,4.7417,0;4.2668,5.7653,0;3.7587,6.1596,0;2.06,3.972,0;2.5655,3.5762,0;4.493,4.3592,0;4.5793,4.9954,0;3.4784,2.1133,0;2.5273,2.4224,0;3.9861,3.6991,0;

Duplicates CHEMBL5189300_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189300_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189300_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189300_p7.sdf

Formula	C₂₅H₂₃BrFN₄O
MW	494.39
InChIKey	NABAWQRCDXXOMF-PTMJNWSQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	4.9509
PSA	42.05
MR	134.666
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.7266
PM7_Total_Energy_ev	-5101.27808
PM7_Electronic_Energy_ev	-45076.06951
PM7_Dipole_Debye	16.04587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.654
PM7_LUMO_Energy_ev	-3.977
PM7_COSMO_Area_square_ang	440.58
PM7_COSMO_Volue_cubic_ang	528.42
PM7_Electron_Affinity_ev	3.977
PM7_Ionization_Energy_ev	11.654
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-7.8155
PM7_Electronigativity_ev	7.8155
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	7.956498664843037
OPENEYE_Name	[4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
SMILES	c1ccc(c(c1)C(=O)N2CC[NH+](CC2)Cc3c(nc4n3cccc4)c5ccc(cc5)Br)F
Canonical_SMILES	Brc1ccc(cc1)c1nc2n(c1C[NH+]1CCN(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/p+1/fC25H23BrFN4O/h29H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFBrHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-.9282,6.3035,0;-1.31,7.2278,0;4.7832,1.3698,0;4.7833,-.3652,0;.0623,6.1662,0;-.695,8.0229,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;.6773,6.9613,0;.3018,7.8937,0;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;2.4108,6.721,0;2.1708,5.0071,0;3.778,5.66,0;2.5491,4.0759,0;4.1563,4.7288,0;3.0029,2.2678,0;2.6938,-.3126,0;1.736,1.0058,0;2.7871,5.7946,0;3.5437,3.9322,0;3.0249,7.5102,0;.9136,8.6847,0;7.2962,.5024,0;-1.2342,5.908,0;-1.8056,7.2942,0;4.5326,1.8024,0;4.5327,-.7979,0;.2512,5.7033,0;-.8859,8.485,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;1.8362,5.3787,0;1.747,4.7417,0;4.2668,5.7653,0;3.7587,6.1596,0;2.06,3.972,0;2.5655,3.5762,0;4.493,4.3592,0;4.5793,4.9954,0;3.4784,2.1133,0;2.5273,2.4224,0;3.9861,3.6991,0;
Duplicates	CHEMBL5189300_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189300_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189300_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189300_p7.sdf