CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198726_s0_p0 (2541653)

Formula C₂₁H₂₁BrN₂O₃

MW 429.31

InChIKey URIACFHQSCWWJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 4.66

logP 3.2931

PSA 51.13

MR 114.174

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.72559

PM7_Total_Energy_ev -4340.29369

PM7_Electronic_Energy_ev -32841.70078

PM7_Dipole_Debye 4.54848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 407.47

PM7_COSMO_Volue_cubic_ang 456.93

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 2.8064222891566266

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

SMILES c1ccc(c(c1)C2CC(=NO2)c3ccc(cc3)CN4CC(C4)C(=O)OC)Br

Canonical_SMILES COC(=O)[C@@H]1CN(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

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/t20-/m0/s1

AuxInfo 1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHHHH/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;/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;4.6138,-6.1896,0;;4.9291,-4.2147,0;3.784,-5.0445,0;-.3065,.9518,0;4.7714,-5.2021,0;3.5222,-7.5343,0;3.3548,-3.2473,0;1.3133,.9518,0;3.9416,-4.057,0;5.3902,-6.8198,0;.5008,1.5426,0;3.6798,-6.5468,0;.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;5.4228,-4.2935,0;5.0079,-3.7209,0;3.2903,-4.9656,0;3.7052,-5.5382,0;-.7634,.7487,0;5.2652,-5.2809,0;3.0284,-7.4555,0;4.0159,-7.6131,0;3.4434,-8.0281,0;2.95,-3.5407,0;3.7597,-2.9539,0;

Duplicates CHEMBL5198726_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198726_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198726_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198726_s0_p0.sdf

Formula	C₂₁H₂₁BrN₂O₃
MW	429.31
InChIKey	URIACFHQSCWWJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	4.66
logP	3.2931
PSA	51.13
MR	114.174
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.72559
PM7_Total_Energy_ev	-4340.29369
PM7_Electronic_Energy_ev	-32841.70078
PM7_Dipole_Debye	4.54848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	407.47
PM7_COSMO_Volue_cubic_ang	456.93
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	2.8064222891566266
OPENEYE_Name	methyl 1-[[4-[(5~{S})-5-(2-bromophenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
SMILES	c1ccc(c(c1)C2CC(=NO2)c3ccc(cc3)CN4CC(C4)C(=O)OC)Br
Canonical_SMILES	COC(=O)[C@@H]1CN(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
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/t20-/m0/s1
AuxInfo	1/0/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)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHHHHHHHH/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;/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;4.6138,-6.1896,0;;4.9291,-4.2147,0;3.784,-5.0445,0;-.3065,.9518,0;4.7714,-5.2021,0;3.5222,-7.5343,0;3.3548,-3.2473,0;1.3133,.9518,0;3.9416,-4.057,0;5.3902,-6.8198,0;.5008,1.5426,0;3.6798,-6.5468,0;.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;5.4228,-4.2935,0;5.0079,-3.7209,0;3.2903,-4.9656,0;3.7052,-5.5382,0;-.7634,.7487,0;5.2652,-5.2809,0;3.0284,-7.4555,0;4.0159,-7.6131,0;3.4434,-8.0281,0;2.95,-3.5407,0;3.7597,-2.9539,0;
Duplicates	CHEMBL5198726_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198726_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198726_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198726_s0_p0.sdf