CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191394_m1_s0_p7 (2533710)

Formula C₂₁H₂₁ClN₂O₃

MW 384.86

InChIKey AYMMCTKYDMEHOJ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

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 2.08

logP 3.3952

PSA 63.33

MR 112.879

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.31528

PM7_Total_Energy_ev -4383.58517

PM7_Electronic_Energy_ev -32675.93527

PM7_Dipole_Debye 18.85481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -1.847

PM7_COSMO_Area_square_ang 403.16

PM7_COSMO_Volue_cubic_ang 450.52

PM7_Electron_Affinity_ev 1.847

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 6.494

PM7_Global_Hardness_ev 3.247

PM7_Global_Softness_ev 0.3079765937788728

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -0.81175

PM7_Electrophilicity_ev 3.9958170619032956

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

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

Canonical_SMILES ClCc1ccc(cc1)[C@H]1ON=C(C1)c1ccc(cc1)C[N@@H+]1C[C@@H](C1)C(=O)O

InChI 1/C21H21ClN2O3/c22-10-14-1-7-17(8-2-14)20-9-19(23-27-20)16-5-3-15(4-6-16)11-24-12-18(13-24)21(25)26/h1-8,18,20H,9-13H2,(H,25,26)/f/h24H

InChI_3D 1S/C21H21ClN2O3/c22-10-14-1-7-17(8-2-14)20-9-19(23-27-20)16-5-3-15(4-6-16)11-24-12-18(13-24)21(25)26/h1-8,18,20H,9-13H2,(H,25,26)/p+1/t20-/m0/s1

AuxInfo 1/1/N:7,8,5,6,1,2,3,4,15,21,20,16,17,12,11,9,10,19,13,18,14,27,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(12,13)(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNN+O-OOClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;;s10s15;s14s16s17;s11;s12;d13;s16s17s20;s14;d14;s18s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s23;/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;-2.3166,4.4221,0;1.3133,.9518,0;3.9416,-4.057,0;5.517,-6.0027,0;6.9195,-4.9863,0;.5008,1.5426,0;-2.8179,5.2874,0;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;-1.884,4.6727,0;-2.7493,4.1714,0;3.5368,-4.3505,0;

Duplicates CHEMBL5191394_m1_s0_p7;CHEMBL5222211_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191394_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191394_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191394_m1_s0_p7.sdf

Formula	C₂₁H₂₁ClN₂O₃
MW	384.86
InChIKey	AYMMCTKYDMEHOJ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
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	2.08
logP	3.3952
PSA	63.33
MR	112.879
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.31528
PM7_Total_Energy_ev	-4383.58517
PM7_Electronic_Energy_ev	-32675.93527
PM7_Dipole_Debye	18.85481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-1.847
PM7_COSMO_Area_square_ang	403.16
PM7_COSMO_Volue_cubic_ang	450.52
PM7_Electron_Affinity_ev	1.847
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	6.494
PM7_Global_Hardness_ev	3.247
PM7_Global_Softness_ev	0.3079765937788728
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-0.81175
PM7_Electrophilicity_ev	3.9958170619032956
OPENEYE_Name	1-[[4-[(5~{S})-5-[4-(chloromethyl)phenyl]-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(cc3)CCl)C[NH+]4CC(C4)C(=O)[O-]
Canonical_SMILES	ClCc1ccc(cc1)[C@H]1ON=C(C1)c1ccc(cc1)C[N@@H+]1C[C@@H](C1)C(=O)O
InChI	1/C21H21ClN2O3/c22-10-14-1-7-17(8-2-14)20-9-19(23-27-20)16-5-3-15(4-6-16)11-24-12-18(13-24)21(25)26/h1-8,18,20H,9-13H2,(H,25,26)/f/h24H
InChI_3D	1S/C21H21ClN2O3/c22-10-14-1-7-17(8-2-14)20-9-19(23-27-20)16-5-3-15(4-6-16)11-24-12-18(13-24)21(25)26/h1-8,18,20H,9-13H2,(H,25,26)/p+1/t20-/m0/s1
AuxInfo	1/1/N:7,8,5,6,1,2,3,4,15,21,20,16,17,12,11,9,10,19,13,18,14,27,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(12,13)(25,26)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNN+O-OOClHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;;s10s15;s14s16s17;s11;s12;d13;s16s17s20;s14;d14;s18s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s23;/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;-2.3166,4.4221,0;1.3133,.9518,0;3.9416,-4.057,0;5.517,-6.0027,0;6.9195,-4.9863,0;.5008,1.5426,0;-2.8179,5.2874,0;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;-1.884,4.6727,0;-2.7493,4.1714,0;3.5368,-4.3505,0;
Duplicates	CHEMBL5191394_m1_s0_p7;CHEMBL5222211_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191394_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191394_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191394_m1_s0_p7.sdf