CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193903_s0_p7 (2536458)

Formula C₂₂H₂₄ClN₂O₃

MW 399.9

InChIKey KFUDXHOPBLZDMP-ATTVZRTJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 3.4836

PSA 52.33

MR 117.199

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.0654

PM7_Total_Energy_ev -4541.93036

PM7_Electronic_Energy_ev -34898.07975

PM7_Dipole_Debye 21.85093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.385

PM7_LUMO_Energy_ev -4.223

PM7_COSMO_Area_square_ang 428.15

PM7_COSMO_Volue_cubic_ang 476.36

PM7_Electron_Affinity_ev 4.223

PM7_Ionization_Energy_ev 11.385

PM7_Energy_Gap_ev 7.162

PM7_Global_Hardness_ev 3.581

PM7_Global_Softness_ev 0.27925160569673274

PM7_Chemical_Potential_ev -7.804

PM7_Electronigativity_ev 7.804

PM7_Back_Donation_Energy_ev -0.89525

PM7_Electrophilicity_ev 8.503548729405194

OPENEYE_Name methyl 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)OC

Canonical_SMILES ClCc1ccc(cc1)[C@H]1ON=C(C1)c1ccc(cc1)C[N@@H+]1C[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/p+1/fC22H24ClN2O3/h25H/q+1

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/p+1/t21-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;.2979,-6.6976,0;;2.5246,-5.0839,0;1.1282,-4.861,0;-.3065,.9518,0;1.7149,-5.6707,0;-1.4249,-6.8765,0;3.3548,-3.2473,0;-2.3166,4.4221,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-.6152,-6.2897,0;-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;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.7634,.7487,0;2.0083,-6.0755,0;-1.7183,-6.4717,0;-1.8297,-7.1699,0;-1.1315,-7.2814,0;3.6482,-3.6522,0;3.7597,-2.9539,0;-1.884,4.6727,0;-2.7493,4.1714,0;1.6444,-3.8694,0;

Duplicates CHEMBL5193903_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193903_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193903_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193903_s0_p7.sdf

Formula	C₂₂H₂₄ClN₂O₃
MW	399.9
InChIKey	KFUDXHOPBLZDMP-ATTVZRTJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	3.4836
PSA	52.33
MR	117.199
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.0654
PM7_Total_Energy_ev	-4541.93036
PM7_Electronic_Energy_ev	-34898.07975
PM7_Dipole_Debye	21.85093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.385
PM7_LUMO_Energy_ev	-4.223
PM7_COSMO_Area_square_ang	428.15
PM7_COSMO_Volue_cubic_ang	476.36
PM7_Electron_Affinity_ev	4.223
PM7_Ionization_Energy_ev	11.385
PM7_Energy_Gap_ev	7.162
PM7_Global_Hardness_ev	3.581
PM7_Global_Softness_ev	0.27925160569673274
PM7_Chemical_Potential_ev	-7.804
PM7_Electronigativity_ev	7.804
PM7_Back_Donation_Energy_ev	-0.89525
PM7_Electrophilicity_ev	8.503548729405194
OPENEYE_Name	methyl 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)OC
Canonical_SMILES	ClCc1ccc(cc1)[C@H]1ON=C(C1)c1ccc(cc1)C[N@@H+]1C[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/p+1/fC22H24ClN2O3/h25H/q+1
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/p+1/t21-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;.2979,-6.6976,0;;2.5246,-5.0839,0;1.1282,-4.861,0;-.3065,.9518,0;1.7149,-5.6707,0;-1.4249,-6.8765,0;3.3548,-3.2473,0;-2.3166,4.4221,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-.6152,-6.2897,0;-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;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.7634,.7487,0;2.0083,-6.0755,0;-1.7183,-6.4717,0;-1.8297,-7.1699,0;-1.1315,-7.2814,0;3.6482,-3.6522,0;3.7597,-2.9539,0;-1.884,4.6727,0;-2.7493,4.1714,0;1.6444,-3.8694,0;
Duplicates	CHEMBL5193903_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193903_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193903_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193903_s0_p7.sdf