CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196310_p0 (2539075)

Formula C₂₃H₂₂BrFN₄O

MW 469.36

InChIKey WIEIKJPKVLOSJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.7263

PSA 41.37

MR 125.662

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.97409

PM7_Total_Energy_ev -4848.62924

PM7_Electronic_Energy_ev -40203.71938

PM7_Dipole_Debye 9.9428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 427.2

PM7_COSMO_Volue_cubic_ang 496.35

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 2.8059329880728185

OPENEYE_Name (11~{R})-11-benzyl-5-[(4-bromo-3-fluoro-phenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(cc1)CN2Cc3c(n4c(nc3=O)N(CC4)Cc5ccc(c(c5)F)Br)CC2

Canonical_SMILES O=c1nc2N(CCn2c2c1CN(CC2)Cc1ccccc1)Cc1ccc(c(c1)F)Br

InChI 1/C23H22BrFN4O/c24-19-7-6-17(12-20(19)25)14-28-10-11-29-21-8-9-27(13-16-4-2-1-3-5-16)15-18(21)22(30)26-23(28)29/h1-7,12H,8-11,13-15H2

InChI_3D 1S/C23H22BrFN4O/c24-19-7-6-17(12-20(19)25)14-28-10-11-29-21-8-9-27(13-16-4-2-1-3-5-16)15-18(21)22(30)26-23(28)29/h1-7,12H,8-11,13-15H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,18,19,21,20,8,22,23,17,9,10,13,12,11,14,15,16,30,29,24,27,26,25,28/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOFBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;d13;s13;;s13;s14;s18;;s20;s9;s10;s15d16;s14s16s20;s16s21s23;s17s19s22;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;6.8484,1.9981,0;7.8309,1.7858,0;6.482,.3022,0;-1.7306,-1.0025,0;6.1789,1.2552,0;7.4646,.09,0;8.144,.8307,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-.8653,-.5012,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;7.7676,-.863,0;9.1214,.6196,0;-3.9029,-2.2607,0;-3.9083,-.7614,0;-2.605,-3.0114,0;-2.607,-.0063,0;-1.3025,-2.2583,0;6.6947,2.4739,0;8.1656,2.1573,0;6.1457,-.0678,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;

Duplicates CHEMBL5196310_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196310_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196310_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196310_p0.sdf

Formula	C₂₃H₂₂BrFN₄O
MW	469.36
InChIKey	WIEIKJPKVLOSJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.7263
PSA	41.37
MR	125.662
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.97409
PM7_Total_Energy_ev	-4848.62924
PM7_Electronic_Energy_ev	-40203.71938
PM7_Dipole_Debye	9.9428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	427.2
PM7_COSMO_Volue_cubic_ang	496.35
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	2.8059329880728185
OPENEYE_Name	(11~{R})-11-benzyl-5-[(4-bromo-3-fluoro-phenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)CN2Cc3c(n4c(nc3=O)N(CC4)Cc5ccc(c(c5)F)Br)CC2
Canonical_SMILES	O=c1nc2N(CCn2c2c1CN(CC2)Cc1ccccc1)Cc1ccc(c(c1)F)Br
InChI	1/C23H22BrFN4O/c24-19-7-6-17(12-20(19)25)14-28-10-11-29-21-8-9-27(13-16-4-2-1-3-5-16)15-18(21)22(30)26-23(28)29/h1-7,12H,8-11,13-15H2
InChI_3D	1S/C23H22BrFN4O/c24-19-7-6-17(12-20(19)25)14-28-10-11-29-21-8-9-27(13-16-4-2-1-3-5-16)15-18(21)22(30)26-23(28)29/h1-7,12H,8-11,13-15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,18,19,21,20,8,22,23,17,9,10,13,12,11,14,15,16,30,29,24,27,26,25,28/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOFBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;d13;s13;;s13;s14;s18;;s20;s9;s10;s15d16;s14s16s20;s16s21s23;s17s19s22;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-3.4703,-2.0101,0;-3.4746,-1.0101,0;-2.6049,-2.5114,0;-2.6048,-.5063,0;-1.7351,-2.0076,0;6.8484,1.9981,0;7.8309,1.7858,0;6.482,.3022,0;-1.7306,-1.0025,0;6.1789,1.2552,0;7.4646,.09,0;8.144,.8307,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-.8653,-.5012,0;5.2015,1.4663,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;7.7676,-.863,0;9.1214,.6196,0;-3.9029,-2.2607,0;-3.9083,-.7614,0;-2.605,-3.0114,0;-2.607,-.0063,0;-1.3025,-2.2583,0;6.6947,2.4739,0;8.1656,2.1573,0;6.1457,-.0678,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.0959,.9776,0;5.307,1.9551,0;
Duplicates	CHEMBL5196310_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196310_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196310_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196310_p0.sdf