CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193903_s0_p0 (2536457)

Formula C₂₂H₂₃ClN₂O₃

MW 398.89

InChIKey KFUDXHOPBLZDMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

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 4.54

logP 3.2694

PSA 51.13

MR 116.236

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.66501

PM7_Total_Energy_ev -4534.93123

PM7_Electronic_Energy_ev -34473.5513

PM7_Dipole_Debye 1.11472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 426.9

PM7_COSMO_Volue_cubic_ang 472.16

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 8.694

PM7_Global_Hardness_ev 4.347

PM7_Global_Softness_ev 0.23004370830457788

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -1.08675

PM7_Electrophilicity_ev 2.8320041407867493

OPENEYE_Name methyl 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)OC

Canonical_SMILES ClCc1ccc(cc1)[C@H]1ON=C(C1)c1ccc(cc1)CN1C[C@H](C1)C(=O)OC

InChI 1/C22H23ClN2O3/c1-27-22(26)19-13-25(14-19)12-16-4-6-17(7-5-16)20-10-21(28-24-20)18-8-2-15(11-23)3-9-18/h2-9,19,21H,10-14H2,1H3

InChI_3D 1S/C22H23ClN2O3/c1-27-22(26)19-13-25(14-19)12-16-4-6-17(7-5-16)20-10-21(28-24-20)18-8-2-15(11-23)3-9-18/h2-9,19,21H,10-14H2,1H3/t21-/m0/s1

AuxInfo 1/0/N:20,7,8,5,6,1,2,3,4,15,22,21,16,17,12,11,9,10,19,13,18,14,28,23,24,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(13,14)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;;s10s15;s14s16s17;;s11;s12;d13;s16s17s21;d14;s18s23;s14s20;s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;-1.8078,1.8128,0;-.3064,2.6824,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-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;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;-2.3166,4.4221,0;1.3133,.9518,0;3.9416,-4.057,0;5.3902,-6.8198,0;.5008,1.5426,0;3.6798,-6.5468,0;-2.8179,5.2874,0;.6804,-1.7726,0;2.7859,-.2467,0;-2.0565,1.3791,0;.1936,2.6824,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-2.8116,2.6804,0;-.5596,3.9849,0;.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;-1.884,4.6727,0;-2.7493,4.1714,0;

Duplicates CHEMBL5193903_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193903_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193903_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193903_s0_p0.sdf

Formula	C₂₂H₂₃ClN₂O₃
MW	398.89
InChIKey	KFUDXHOPBLZDMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
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	4.54
logP	3.2694
PSA	51.13
MR	116.236
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.66501
PM7_Total_Energy_ev	-4534.93123
PM7_Electronic_Energy_ev	-34473.5513
PM7_Dipole_Debye	1.11472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	426.9
PM7_COSMO_Volue_cubic_ang	472.16
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	8.694
PM7_Global_Hardness_ev	4.347
PM7_Global_Softness_ev	0.23004370830457788
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-1.08675
PM7_Electrophilicity_ev	2.8320041407867493
OPENEYE_Name	methyl 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)OC
Canonical_SMILES	ClCc1ccc(cc1)[C@H]1ON=C(C1)c1ccc(cc1)CN1C[C@H](C1)C(=O)OC
InChI	1/C22H23ClN2O3/c1-27-22(26)19-13-25(14-19)12-16-4-6-17(7-5-16)20-10-21(28-24-20)18-8-2-15(11-23)3-9-18/h2-9,19,21H,10-14H2,1H3
InChI_3D	1S/C22H23ClN2O3/c1-27-22(26)19-13-25(14-19)12-16-4-6-17(7-5-16)20-10-21(28-24-20)18-8-2-15(11-23)3-9-18/h2-9,19,21H,10-14H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:20,7,8,5,6,1,2,3,4,15,22,21,16,17,12,11,9,10,19,13,18,14,28,23,24,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(13,14)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;;s10s15;s14s16s17;;s11;s12;d13;s16s17s21;d14;s18s23;s14s20;s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;-1.8078,1.8128,0;-.3064,2.6824,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-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;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;-2.3166,4.4221,0;1.3133,.9518,0;3.9416,-4.057,0;5.3902,-6.8198,0;.5008,1.5426,0;3.6798,-6.5468,0;-2.8179,5.2874,0;.6804,-1.7726,0;2.7859,-.2467,0;-2.0565,1.3791,0;.1936,2.6824,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-2.8116,2.6804,0;-.5596,3.9849,0;.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;-1.884,4.6727,0;-2.7493,4.1714,0;
Duplicates	CHEMBL5193903_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193903_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193903_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193903_s0_p0.sdf