CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199664_s0_p7 (2542649)

Formula C₂₃H₂₆ClN₂O₄

MW 429.92

InChIKey PLRXGZLKPHWMIQ-NPLBQFLINA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 3.7969

PSA 61.56

MR 123.746

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.92048

PM7_Total_Energy_ev -4986.76541

PM7_Electronic_Energy_ev -39174.42831

PM7_Dipole_Debye 24.79172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.596

PM7_LUMO_Energy_ev -4.216

PM7_COSMO_Area_square_ang 457.31

PM7_COSMO_Volue_cubic_ang 503.85

PM7_Electron_Affinity_ev 4.216

PM7_Ionization_Energy_ev 10.596

PM7_Energy_Gap_ev 6.38

PM7_Global_Hardness_ev 3.19

PM7_Global_Softness_ev 0.31347962382445144

PM7_Chemical_Potential_ev -7.406

PM7_Electronigativity_ev 7.406

PM7_Back_Donation_Energy_ev -0.7975

PM7_Electrophilicity_ev 8.596996238244515

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

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OCC)C[NH+]4CC(C4)C(=O)OC

Canonical_SMILES CCOc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)C[N@@H+]1C[C@@H](C1)C(=O)OC

InChI 1/C23H25ClN2O4/c1-3-29-21-9-8-17(10-19(21)24)22-11-20(25-30-22)16-6-4-15(5-7-16)12-26-13-18(14-26)23(27)28-2/h4-10,18,22H,3,11-14H2,1-2H3/p+1/fC23H26ClN2O4/h26H/q+1

InChI_3D 1S/C23H25ClN2O4/c1-3-29-21-9-8-17(10-19(21)24)22-11-20(25-30-22)16-6-4-15(5-7-16)12-26-13-18(14-26)23(27)28-2/h4-10,18,22H,3,11-14H2,1-2H3/p+1/t22-/m0/s1

AuxInfo 1/1/N:20,21,23,4,5,1,2,3,6,7,15,22,16,17,10,8,9,19,12,13,11,18,14,30,24,25,26,29,28,27/E:(4,5)(6,7)(13,14)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;s13;;;s9s15;s14s16s17;;;s10;s20;d13;s16s17s22;d14;s18s24;s11s23;s14s21;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;-2.0122,-.7534,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-2.9242,-1.1635,0;-2.7194,.8311,0;1.5883,-.8097,0;-1.9056,.241,0;2.768,-2.4376,0;-3.738,-.5734,0;-3.6397,.4269,0;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;-4.8515,-2.9734,0;-1.4249,-6.8765,0;3.3548,-3.2473,0;-4.7507,-1.9785,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-4.65,-.9836,0;-.6152,-6.2897,0;-4.4492,1.014,0;.6804,-1.7726,0;2.7859,-.2467,0;-1.6074,-1.0469,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-2.9754,-1.6609,0;-2.6661,1.3283,0;.0518,-.4973,0;-.4893,-.1031,0;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.5571,1.3845,0;2.0083,-6.0755,0;-4.354,-3.0238,0;-5.3489,-2.923,0;-4.9018,-3.4709,0;-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;-5.2482,-1.9281,0;-4.2533,-2.0289,0;1.6444,-3.8694,0;

Duplicates CHEMBL5199664_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p7.sdf

Formula	C₂₃H₂₆ClN₂O₄
MW	429.92
InChIKey	PLRXGZLKPHWMIQ-NPLBQFLINA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	3.7969
PSA	61.56
MR	123.746
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.92048
PM7_Total_Energy_ev	-4986.76541
PM7_Electronic_Energy_ev	-39174.42831
PM7_Dipole_Debye	24.79172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.596
PM7_LUMO_Energy_ev	-4.216
PM7_COSMO_Area_square_ang	457.31
PM7_COSMO_Volue_cubic_ang	503.85
PM7_Electron_Affinity_ev	4.216
PM7_Ionization_Energy_ev	10.596
PM7_Energy_Gap_ev	6.38
PM7_Global_Hardness_ev	3.19
PM7_Global_Softness_ev	0.31347962382445144
PM7_Chemical_Potential_ev	-7.406
PM7_Electronigativity_ev	7.406
PM7_Back_Donation_Energy_ev	-0.7975
PM7_Electrophilicity_ev	8.596996238244515
OPENEYE_Name	methyl 1-[[4-[(5~{S})-5-(3-chloro-4-ethoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OCC)C[NH+]4CC(C4)C(=O)OC
Canonical_SMILES	CCOc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)C[N@@H+]1C[C@@H](C1)C(=O)OC
InChI	1/C23H25ClN2O4/c1-3-29-21-9-8-17(10-19(21)24)22-11-20(25-30-22)16-6-4-15(5-7-16)12-26-13-18(14-26)23(27)28-2/h4-10,18,22H,3,11-14H2,1-2H3/p+1/fC23H26ClN2O4/h26H/q+1
InChI_3D	1S/C23H25ClN2O4/c1-3-29-21-9-8-17(10-19(21)24)22-11-20(25-30-22)16-6-4-15(5-7-16)12-26-13-18(14-26)23(27)28-2/h4-10,18,22H,3,11-14H2,1-2H3/p+1/t22-/m0/s1
AuxInfo	1/1/N:20,21,23,4,5,1,2,3,6,7,15,22,16,17,10,8,9,19,12,13,11,18,14,30,24,25,26,29,28,27/E:(4,5)(6,7)(13,14)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;;s13;;;s9s15;s14s16s17;;;s10;s20;d13;s16s17s22;d14;s18s24;s11s23;s14s21;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;-2.0122,-.7534,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-2.9242,-1.1635,0;-2.7194,.8311,0;1.5883,-.8097,0;-1.9056,.241,0;2.768,-2.4376,0;-3.738,-.5734,0;-3.6397,.4269,0;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;-4.8515,-2.9734,0;-1.4249,-6.8765,0;3.3548,-3.2473,0;-4.7507,-1.9785,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-4.65,-.9836,0;-.6152,-6.2897,0;-4.4492,1.014,0;.6804,-1.7726,0;2.7859,-.2467,0;-1.6074,-1.0469,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-2.9754,-1.6609,0;-2.6661,1.3283,0;.0518,-.4973,0;-.4893,-.1031,0;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.5571,1.3845,0;2.0083,-6.0755,0;-4.354,-3.0238,0;-5.3489,-2.923,0;-4.9018,-3.4709,0;-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;-5.2482,-1.9281,0;-4.2533,-2.0289,0;1.6444,-3.8694,0;
Duplicates	CHEMBL5199664_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p7.sdf