CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198726_s0_p7 (2541654)

Formula C₂₁H₂₂BrN₂O₃

MW 430.32

InChIKey URIACFHQSCWWJS-MDZHCTDGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 3.5073

PSA 52.33

MR 115.137

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.35072

PM7_Total_Energy_ev -4347.29728

PM7_Electronic_Energy_ev -33253.82069

PM7_Dipole_Debye 22.21764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.245

PM7_LUMO_Energy_ev -4.202

PM7_COSMO_Area_square_ang 408.09

PM7_COSMO_Volue_cubic_ang 460.94

PM7_Electron_Affinity_ev 4.202

PM7_Ionization_Energy_ev 11.245

PM7_Energy_Gap_ev 7.043

PM7_Global_Hardness_ev 3.5215

PM7_Global_Softness_ev 0.28396989919068577

PM7_Chemical_Potential_ev -7.7235

PM7_Electronigativity_ev 7.7235

PM7_Back_Donation_Energy_ev -0.880375

PM7_Electrophilicity_ev 8.46975042595485

OPENEYE_Name methyl 1-[[4-[(5~{S})-5-(2-bromophenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate

SMILES c1ccc(c(c1)C2CC(=NO2)c3ccc(cc3)C[NH+]4CC(C4)C(=O)OC)Br

Canonical_SMILES COC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccccc1Br

InChI 1/C21H21BrN2O3/c1-26-21(25)16-12-24(13-16)11-14-6-8-15(9-7-14)19-10-20(27-23-19)17-4-2-3-5-18(17)22/h2-9,16,20H,10-13H2,1H3/p+1/fC21H22BrN2O3/h24H/q+1

InChI_3D 1S/C21H21BrN2O3/c1-26-21(25)16-12-24(13-16)11-14-6-8-15(9-7-14)19-10-20(27-23-19)17-4-2-3-5-18(17)22/h2-9,16,20H,10-13H2,1H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:20,1,2,5,8,6,7,3,4,15,21,16,17,11,9,19,10,12,13,18,14,27,22,23,24,26,25/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNN+OOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;s13;;;s10s15;s14s16s17;;s11;d13;s16s17s21;d14;s18s22;s14s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s23;/rC:-2.3142,2.678,0;-1.8205,3.5477,0;1.1778,-1.7216,0;2.5827,-.7035,0;-1.8129,1.8127,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-.8153,3.5521,0;1.5883,-.8097,0;-.8077,1.8171,0;2.768,-2.4376,0;-.3038,2.6868,0;1.0015,0,0;.2979,-6.6976,0;;2.5246,-5.0839,0;1.1282,-4.861,0;-.3065,.9518,0;1.7149,-5.6707,0;-1.4249,-6.8765,0;3.3548,-3.2473,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-.6152,-6.2897,0;.6962,2.6912,0;-2.8142,2.6758,0;-2.073,3.9792,0;.6804,-1.7726,0;2.7859,-.2467,0;-2.0617,1.379,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.5685,3.9869,0;.0518,-.4973,0;-.4893,-.1031,0;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.7634,.7487,0;2.0083,-6.0755,0;-1.7183,-6.4717,0;-1.8297,-7.1699,0;-1.1315,-7.2814,0;3.6482,-3.6522,0;3.7597,-2.9539,0;1.6444,-3.8694,0;

Duplicates CHEMBL5198726_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198726_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198726_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198726_s0_p7.sdf

Formula	C₂₁H₂₂BrN₂O₃
MW	430.32
InChIKey	URIACFHQSCWWJS-MDZHCTDGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	3.5073
PSA	52.33
MR	115.137
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.35072
PM7_Total_Energy_ev	-4347.29728
PM7_Electronic_Energy_ev	-33253.82069
PM7_Dipole_Debye	22.21764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.245
PM7_LUMO_Energy_ev	-4.202
PM7_COSMO_Area_square_ang	408.09
PM7_COSMO_Volue_cubic_ang	460.94
PM7_Electron_Affinity_ev	4.202
PM7_Ionization_Energy_ev	11.245
PM7_Energy_Gap_ev	7.043
PM7_Global_Hardness_ev	3.5215
PM7_Global_Softness_ev	0.28396989919068577
PM7_Chemical_Potential_ev	-7.7235
PM7_Electronigativity_ev	7.7235
PM7_Back_Donation_Energy_ev	-0.880375
PM7_Electrophilicity_ev	8.46975042595485
OPENEYE_Name	methyl 1-[[4-[(5~{S})-5-(2-bromophenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1ccc(c(c1)C2CC(=NO2)c3ccc(cc3)C[NH+]4CC(C4)C(=O)OC)Br
Canonical_SMILES	COC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccccc1Br
InChI	1/C21H21BrN2O3/c1-26-21(25)16-12-24(13-16)11-14-6-8-15(9-7-14)19-10-20(27-23-19)17-4-2-3-5-18(17)22/h2-9,16,20H,10-13H2,1H3/p+1/fC21H22BrN2O3/h24H/q+1
InChI_3D	1S/C21H21BrN2O3/c1-26-21(25)16-12-24(13-16)11-14-6-8-15(9-7-14)19-10-20(27-23-19)17-4-2-3-5-18(17)22/h2-9,16,20H,10-13H2,1H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:20,1,2,5,8,6,7,3,4,15,21,16,17,11,9,19,10,12,13,18,14,27,22,23,24,26,25/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNN+OOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;s13;;;s10s15;s14s16s17;;s11;d13;s16s17s21;d14;s18s22;s14s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s23;/rC:-2.3142,2.678,0;-1.8205,3.5477,0;1.1778,-1.7216,0;2.5827,-.7035,0;-1.8129,1.8127,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-.8153,3.5521,0;1.5883,-.8097,0;-.8077,1.8171,0;2.768,-2.4376,0;-.3038,2.6868,0;1.0015,0,0;.2979,-6.6976,0;;2.5246,-5.0839,0;1.1282,-4.861,0;-.3065,.9518,0;1.7149,-5.6707,0;-1.4249,-6.8765,0;3.3548,-3.2473,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-.6152,-6.2897,0;.6962,2.6912,0;-2.8142,2.6758,0;-2.073,3.9792,0;.6804,-1.7726,0;2.7859,-.2467,0;-2.0617,1.379,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-.5685,3.9869,0;.0518,-.4973,0;-.4893,-.1031,0;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.7634,.7487,0;2.0083,-6.0755,0;-1.7183,-6.4717,0;-1.8297,-7.1699,0;-1.1315,-7.2814,0;3.6482,-3.6522,0;3.7597,-2.9539,0;1.6444,-3.8694,0;
Duplicates	CHEMBL5198726_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198726_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198726_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198726_s0_p7.sdf