CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189140_p0 (2531188)

Formula C₁₉H₁₈BrN₃O₂

MW 400.27

InChIKey ARBCURWIXUGNRF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.2121

PSA 56.67

MR 106.962

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.5958

PM7_Total_Energy_ev -3946.61423

PM7_Electronic_Energy_ev -29757.86122

PM7_Dipole_Debye 7.11004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 370.6

PM7_COSMO_Volue_cubic_ang 413.52

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.76024808120822

OPENEYE_Name (~{E})-1-(3-bromo-2-hydroxy-phenyl)-3-[(1~{R},4~{R},5~{R})-5-(2-pyridyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

SMILES c1ccnc(c1)N2CC3CC2CN3C=CC(=O)c4cccc(c4O)Br

Canonical_SMILES O=C(c1cccc(c1O)Br)/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1

InChI 1/C19H18BrN3O2/c20-16-5-3-4-15(19(16)25)17(24)7-9-22-11-14-10-13(22)12-23(14)18-6-1-2-8-21-18/h1-9,13-14,25H,10-12H2

InChI_3D 1S/C19H18BrN3O2/c20-16-5-3-4-15(19(16)25)17(24)7-9-22-11-14-10-13(22)12-23(14)18-6-1-2-8-21-18/h1-9,13-14,25H,10-12H2/b9-7+/t13-,14-/m1/s1

AuxInfo 1/0/N:1,3,2,4,5,6,12,7,13,15,17,16,18,19,8,10,14,11,9,25,20,22,21,23,24/rA:43cCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d8;d5s9;d6;;w12;s8s12;;;;s15s16;s15s17;d7s11;s11s16s19;s13s17s18;d14;s9;s10;s1;s2;s3;s4;s5;s6;s7;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s24;/rC:2.6022,-.4891,0;-4.3722,5.5116,0;2.6103,-1.4891,0;-4.3649,4.5116,0;-3.5039,6.018,0;1.7351,.009,0;1.7424,-1.9962,0;-3.4981,4.0129,0;-2.6298,4.5193,0;-2.6283,5.5244,0;.8671,-.4981,0;-2.6277,2.5154,0;-2.6247,1.5154,0;-3.4951,3.0129,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;.8664,-1.5032,0;;-1.7572,1.018,0;-4.3597,2.5103,0;-1.763,4.0206,0;-1.7645,6.0283,0;3.0339,-.2369,0;-4.8067,5.7591,0;3.0449,-1.7362,0;-4.7968,4.2597,0;-3.5076,6.518,0;1.7332,.509,0;1.7464,-2.4961,0;-2.1954,2.7667,0;-3.057,1.2642,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.8602,-1.0038,0;-1.3304,4.2712,0;

Duplicates CHEMBL5189140_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189140_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189140_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189140_p0.sdf

Formula	C₁₉H₁₈BrN₃O₂
MW	400.27
InChIKey	ARBCURWIXUGNRF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.2121
PSA	56.67
MR	106.962
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.5958
PM7_Total_Energy_ev	-3946.61423
PM7_Electronic_Energy_ev	-29757.86122
PM7_Dipole_Debye	7.11004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	370.6
PM7_COSMO_Volue_cubic_ang	413.52
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.76024808120822
OPENEYE_Name	(~{E})-1-(3-bromo-2-hydroxy-phenyl)-3-[(1~{R},4~{R},5~{R})-5-(2-pyridyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILES	c1ccnc(c1)N2CC3CC2CN3C=CC(=O)c4cccc(c4O)Br
Canonical_SMILES	O=C(c1cccc(c1O)Br)/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1
InChI	1/C19H18BrN3O2/c20-16-5-3-4-15(19(16)25)17(24)7-9-22-11-14-10-13(22)12-23(14)18-6-1-2-8-21-18/h1-9,13-14,25H,10-12H2
InChI_3D	1S/C19H18BrN3O2/c20-16-5-3-4-15(19(16)25)17(24)7-9-22-11-14-10-13(22)12-23(14)18-6-1-2-8-21-18/h1-9,13-14,25H,10-12H2/b9-7+/t13-,14-/m1/s1
AuxInfo	1/0/N:1,3,2,4,5,6,12,7,13,15,17,16,18,19,8,10,14,11,9,25,20,22,21,23,24/rA:43cCCCCCCCCCCCCCCCCCCCNNNOOBrHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d8;d5s9;d6;;w12;s8s12;;;;s15s16;s15s17;d7s11;s11s16s19;s13s17s18;d14;s9;s10;s1;s2;s3;s4;s5;s6;s7;s12;s13;s15;s15;s16;s16;s17;s17;s18;s19;s24;/rC:2.6022,-.4891,0;-4.3722,5.5116,0;2.6103,-1.4891,0;-4.3649,4.5116,0;-3.5039,6.018,0;1.7351,.009,0;1.7424,-1.9962,0;-3.4981,4.0129,0;-2.6298,4.5193,0;-2.6283,5.5244,0;.8671,-.4981,0;-2.6277,2.5154,0;-2.6247,1.5154,0;-3.4951,3.0129,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-.8786,1.5322,0;-.8638,-.5038,0;.8664,-1.5032,0;;-1.7572,1.018,0;-4.3597,2.5103,0;-1.763,4.0206,0;-1.7645,6.0283,0;3.0339,-.2369,0;-4.8067,5.7591,0;3.0449,-1.7362,0;-4.7968,4.2597,0;-3.5076,6.518,0;1.7332,.509,0;1.7464,-2.4961,0;-2.1954,2.7667,0;-3.057,1.2642,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8786,2.0322,0;-.8602,-1.0038,0;-1.3304,4.2712,0;
Duplicates	CHEMBL5189140_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189140_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189140_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189140_p0.sdf