CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189140_p7 (2531189)

Formula C₁₉H₁₉BrN₃O₂

MW 401.28

InChIKey ARBCURWIXUGNRF-RBLOMTOUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.4263

PSA 57.87

MR 107.924

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.21012

PM7_Total_Energy_ev -3952.90797

PM7_Electronic_Energy_ev -30671.35149

PM7_Dipole_Debye 15.81402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.498

PM7_LUMO_Energy_ev -4.936

PM7_COSMO_Area_square_ang 366.22

PM7_COSMO_Volue_cubic_ang 415.54

PM7_Electron_Affinity_ev 4.936

PM7_Ionization_Energy_ev 11.498

PM7_Energy_Gap_ev 6.562

PM7_Global_Hardness_ev 3.281

PM7_Global_Softness_ev 0.3047851264858275

PM7_Chemical_Potential_ev -8.217

PM7_Electronigativity_ev 8.217

PM7_Back_Donation_Energy_ev -0.82025

PM7_Electrophilicity_ev 10.289407040536421

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

SMILES c1ccnc(c1)N2CC3CC2C[NH+]3C=CC(=O)c4cccc(c4O)Br

Canonical_SMILES O=C(c1cccc(c1O)Br)/C=C/[NH+]1C[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/p+1/fC19H19BrN3O2/h22H/q+1

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/p+1/b9-7+/t13-,14-/m1/s1

AuxInfo 1/1/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/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNN+OOBrHHHHHHHHHHHHHHHHHHH/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;s22;/rC:2.6022,-.4891,0;-7.3855,2.6525,0;2.6103,-1.4891,0;-6.7378,1.8905,0;-7.0449,3.5983,0;1.7351,.009,0;1.7424,-1.9962,0;-5.7531,2.0647,0;-5.4125,3.0104,0;-6.0567,3.782,0;.8671,-.4981,0;-4.1243,1.4755,0;-3.48,.7107,0;-5.1088,1.2999,0;-.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;-5.4489,.3596,0;-4.4278,3.1846,0;-5.7179,4.7229,0;3.0339,-.2369,0;-7.8774,2.5633,0;3.0449,-1.7362,0;-6.9072,1.4201,0;-7.3687,3.9792,0;1.7332,.509,0;1.7464,-2.4961,0;-3.9542,1.9457,0;-3.6501,.2405,0;-.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;-4.257,3.6545,0;-1.9301,1.4872,0;

Duplicates CHEMBL5189140_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189140_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189140_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189140_p7.sdf

Formula	C₁₉H₁₉BrN₃O₂
MW	401.28
InChIKey	ARBCURWIXUGNRF-RBLOMTOUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.4263
PSA	57.87
MR	107.924
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.21012
PM7_Total_Energy_ev	-3952.90797
PM7_Electronic_Energy_ev	-30671.35149
PM7_Dipole_Debye	15.81402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.498
PM7_LUMO_Energy_ev	-4.936
PM7_COSMO_Area_square_ang	366.22
PM7_COSMO_Volue_cubic_ang	415.54
PM7_Electron_Affinity_ev	4.936
PM7_Ionization_Energy_ev	11.498
PM7_Energy_Gap_ev	6.562
PM7_Global_Hardness_ev	3.281
PM7_Global_Softness_ev	0.3047851264858275
PM7_Chemical_Potential_ev	-8.217
PM7_Electronigativity_ev	8.217
PM7_Back_Donation_Energy_ev	-0.82025
PM7_Electrophilicity_ev	10.289407040536421
OPENEYE_Name	(~{E})-1-(3-bromo-2-hydroxy-phenyl)-3-[(1~{R},2~{S},4~{R},5~{R})-5-(2-pyridyl)-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILES	c1ccnc(c1)N2CC3CC2C[NH+]3C=CC(=O)c4cccc(c4O)Br
Canonical_SMILES	O=C(c1cccc(c1O)Br)/C=C/[NH+]1C[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/p+1/fC19H19BrN3O2/h22H/q+1
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/p+1/b9-7+/t13-,14-/m1/s1
AuxInfo	1/1/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/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNN+OOBrHHHHHHHHHHHHHHHHHHH/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;s22;/rC:2.6022,-.4891,0;-7.3855,2.6525,0;2.6103,-1.4891,0;-6.7378,1.8905,0;-7.0449,3.5983,0;1.7351,.009,0;1.7424,-1.9962,0;-5.7531,2.0647,0;-5.4125,3.0104,0;-6.0567,3.782,0;.8671,-.4981,0;-4.1243,1.4755,0;-3.48,.7107,0;-5.1088,1.2999,0;-.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;-5.4489,.3596,0;-4.4278,3.1846,0;-5.7179,4.7229,0;3.0339,-.2369,0;-7.8774,2.5633,0;3.0449,-1.7362,0;-6.9072,1.4201,0;-7.3687,3.9792,0;1.7332,.509,0;1.7464,-2.4961,0;-3.9542,1.9457,0;-3.6501,.2405,0;-.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;-4.257,3.6545,0;-1.9301,1.4872,0;
Duplicates	CHEMBL5189140_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189140_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189140_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189140_p7.sdf