CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187844_s0_p7 (2529780)

Formula C₂₀H₁₉BrN₂O₃

MW 415.29

InChIKey ZCCQERTXCJYDNO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.4189

PSA 63.33

MR 110.817

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.33381

PM7_Total_Energy_ev -4189.36872

PM7_Electronic_Energy_ev -30847.27318

PM7_Dipole_Debye 16.45358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -1.707

PM7_COSMO_Area_square_ang 386.74

PM7_COSMO_Volue_cubic_ang 433.21

PM7_Electron_Affinity_ev 1.707

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 6.688

PM7_Global_Hardness_ev 3.344

PM7_Global_Softness_ev 0.29904306220095694

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -0.836

PM7_Electrophilicity_ev 3.814683163875598

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

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(cc3)Br)C[NH+]4CC(C4)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccc(cc1)Br

InChI 1/C20H19BrN2O3/c21-17-7-5-15(6-8-17)19-9-18(22-26-19)14-3-1-13(2-4-14)10-23-11-16(12-23)20(24)25/h1-8,16,19H,9-12H2,(H,24,25)/f/h23H

InChI_3D 1S/C20H19BrN2O3/c21-17-7-5-15(6-8-17)19-9-18(22-26-19)14-3-1-13(2-4-14)10-23-11-16(12-23)20(24)25/h1-8,16,19H,9-12H2,(H,24,25)/p+1/t19-/m0/s1

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,15,20,16,17,11,9,10,19,12,13,18,14,26,21,22,23,25,24/E:(1,2)(3,4)(5,6)(7,8)(11,12)(24,25)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+OOO-BrHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;;s10s15;s14s16s17;s11;d13;s16s17s20;d14;s18s21;s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s22;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-1.8078,1.8128,0;-.3064,2.6824,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.3116,2.6826,0;-.8103,3.5522,0;1.5883,-.8097,0;-.8077,1.8171,0;2.768,-2.4376,0;-1.8154,3.5567,0;1.0015,0,0;5.9249,-5.0897,0;;4.7513,-3.4703,0;4.5284,-4.8667,0;-.3065,.9518,0;5.3381,-4.2799,0;3.3548,-3.2473,0;1.3133,.9518,0;3.9416,-4.057,0;6.9195,-4.9863,0;.5008,1.5426,0;5.517,-6.0027,0;-2.3166,4.4221,0;2.7859,-.2467,0;.6804,-1.7726,0;-2.0565,1.3791,0;.1936,2.6824,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-2.8116,2.6804,0;-.5596,3.9849,0;.0518,-.4973,0;-.4893,-.1031,0;5.1562,-3.1769,0;4.4579,-3.0654,0;4.1235,-5.1601,0;4.8218,-5.2716,0;-.7634,.7487,0;5.7429,-3.9865,0;2.95,-3.5407,0;3.7597,-2.9539,0;3.5368,-4.3505,0;

Duplicates CHEMBL5187844_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187844_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187844_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187844_s0_p7.sdf

Formula	C₂₀H₁₉BrN₂O₃
MW	415.29
InChIKey	ZCCQERTXCJYDNO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.4189
PSA	63.33
MR	110.817
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.33381
PM7_Total_Energy_ev	-4189.36872
PM7_Electronic_Energy_ev	-30847.27318
PM7_Dipole_Debye	16.45358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-1.707
PM7_COSMO_Area_square_ang	386.74
PM7_COSMO_Volue_cubic_ang	433.21
PM7_Electron_Affinity_ev	1.707
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	6.688
PM7_Global_Hardness_ev	3.344
PM7_Global_Softness_ev	0.29904306220095694
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-0.836
PM7_Electrophilicity_ev	3.814683163875598
OPENEYE_Name	1-[[4-[(5~{S})-5-(4-bromophenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(cc3)Br)C[NH+]4CC(C4)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccc(cc1)Br
InChI	1/C20H19BrN2O3/c21-17-7-5-15(6-8-17)19-9-18(22-26-19)14-3-1-13(2-4-14)10-23-11-16(12-23)20(24)25/h1-8,16,19H,9-12H2,(H,24,25)/f/h23H
InChI_3D	1S/C20H19BrN2O3/c21-17-7-5-15(6-8-17)19-9-18(22-26-19)14-3-1-13(2-4-14)10-23-11-16(12-23)20(24)25/h1-8,16,19H,9-12H2,(H,24,25)/p+1/t19-/m0/s1
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,15,20,16,17,11,9,10,19,12,13,18,14,26,21,22,23,25,24/E:(1,2)(3,4)(5,6)(7,8)(11,12)(24,25)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+OOO-BrHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;;s10s15;s14s16s17;s11;d13;s16s17s20;d14;s18s21;s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s22;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;-1.8078,1.8128,0;-.3064,2.6824,0;3.1725,-1.5174,0;1.7677,-2.5356,0;-2.3116,2.6826,0;-.8103,3.5522,0;1.5883,-.8097,0;-.8077,1.8171,0;2.768,-2.4376,0;-1.8154,3.5567,0;1.0015,0,0;5.9249,-5.0897,0;;4.7513,-3.4703,0;4.5284,-4.8667,0;-.3065,.9518,0;5.3381,-4.2799,0;3.3548,-3.2473,0;1.3133,.9518,0;3.9416,-4.057,0;6.9195,-4.9863,0;.5008,1.5426,0;5.517,-6.0027,0;-2.3166,4.4221,0;2.7859,-.2467,0;.6804,-1.7726,0;-2.0565,1.3791,0;.1936,2.6824,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-2.8116,2.6804,0;-.5596,3.9849,0;.0518,-.4973,0;-.4893,-.1031,0;5.1562,-3.1769,0;4.4579,-3.0654,0;4.1235,-5.1601,0;4.8218,-5.2716,0;-.7634,.7487,0;5.7429,-3.9865,0;2.95,-3.5407,0;3.7597,-2.9539,0;3.5368,-4.3505,0;
Duplicates	CHEMBL5187844_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187844_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187844_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187844_s0_p7.sdf