CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191394_m1_s0_p0 (2533709)

Formula C₂₁H₂₀ClN₂O₃

MW 383.85

InChIKey AYMMCTKYDMEHOJ-MSYWPNCCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.181

PSA 62.13

MR 111.916

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.32514

PM7_Total_Energy_ev -4373.50343

PM7_Electronic_Energy_ev -32148.04704

PM7_Dipole_Debye 38.73012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.719

PM7_LUMO_Energy_ev 0.661

PM7_COSMO_Area_square_ang 403.39

PM7_COSMO_Volue_cubic_ang 449.27

PM7_Electron_Affinity_ev -0.661

PM7_Ionization_Energy_ev 4.719

PM7_Energy_Gap_ev 5.38

PM7_Global_Hardness_ev 2.69

PM7_Global_Softness_ev 0.37174721189591076

PM7_Chemical_Potential_ev -2.029

PM7_Electronigativity_ev 2.029

PM7_Back_Donation_Energy_ev -0.6725

PM7_Electrophilicity_ev 0.7652120817843866

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

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(cc3)CCl)CN4CC(C4)C(=O)[O-]

Canonical_SMILES ClCc1ccc(cc1)[C@H]1ON=C(C1)c1ccc(cc1)CN1C[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)/p-1/fC21H20ClN2O3/q-1

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)/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:47cCCCCCCCCCCCCCCCCCCCCCNNO-OOClHHHHHHHHHHHHHHHHHHHH/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;/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;5.7589,-5.3597,0;;3.784,-5.0445,0;4.9291,-4.2147,0;-.3065,.9518,0;4.7714,-5.2021,0;3.3548,-3.2473,0;-2.3166,4.4221,0;1.3133,.9518,0;3.9416,-4.057,0;6.3892,-4.5833,0;6.1162,-6.2937,0;.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;3.7052,-5.5382,0;3.2903,-4.9656,0;5.0079,-3.7209,0;5.4228,-4.2935,0;-.7634,.7487,0;4.6926,-5.6958,0;3.7597,-2.9539,0;2.95,-3.5407,0;-1.884,4.6727,0;-2.7493,4.1714,0;

Duplicates CHEMBL5191394_m1_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191394_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191394_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191394_m1_s0_p0.sdf

Formula	C₂₁H₂₀ClN₂O₃
MW	383.85
InChIKey	AYMMCTKYDMEHOJ-MSYWPNCCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.181
PSA	62.13
MR	111.916
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.32514
PM7_Total_Energy_ev	-4373.50343
PM7_Electronic_Energy_ev	-32148.04704
PM7_Dipole_Debye	38.73012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.719
PM7_LUMO_Energy_ev	0.661
PM7_COSMO_Area_square_ang	403.39
PM7_COSMO_Volue_cubic_ang	449.27
PM7_Electron_Affinity_ev	-0.661
PM7_Ionization_Energy_ev	4.719
PM7_Energy_Gap_ev	5.38
PM7_Global_Hardness_ev	2.69
PM7_Global_Softness_ev	0.37174721189591076
PM7_Chemical_Potential_ev	-2.029
PM7_Electronigativity_ev	2.029
PM7_Back_Donation_Energy_ev	-0.6725
PM7_Electrophilicity_ev	0.7652120817843866
OPENEYE_Name	1-[[4-[(5~{S})-5-[4-(chloromethyl)phenyl]-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(cc3)CCl)CN4CC(C4)C(=O)[O-]
Canonical_SMILES	ClCc1ccc(cc1)[C@H]1ON=C(C1)c1ccc(cc1)CN1C[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)/p-1/fC21H20ClN2O3/q-1
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)/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:47cCCCCCCCCCCCCCCCCCCCCCNNO-OOClHHHHHHHHHHHHHHHHHHHH/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;/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;5.7589,-5.3597,0;;3.784,-5.0445,0;4.9291,-4.2147,0;-.3065,.9518,0;4.7714,-5.2021,0;3.3548,-3.2473,0;-2.3166,4.4221,0;1.3133,.9518,0;3.9416,-4.057,0;6.3892,-4.5833,0;6.1162,-6.2937,0;.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;3.7052,-5.5382,0;3.2903,-4.9656,0;5.0079,-3.7209,0;5.4228,-4.2935,0;-.7634,.7487,0;4.6926,-5.6958,0;3.7597,-2.9539,0;2.95,-3.5407,0;-1.884,4.6727,0;-2.7493,4.1714,0;
Duplicates	CHEMBL5191394_m1_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191394_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191394_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191394_m1_s0_p0.sdf