CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199664_s0_p0 (2542648)

Formula C₂₃H₂₅ClN₂O₄

MW 428.91

InChIKey PLRXGZLKPHWMIQ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 3.5827

PSA 60.36

MR 122.783

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.34432

PM7_Total_Energy_ev -4979.78953

PM7_Electronic_Energy_ev -38774.00954

PM7_Dipole_Debye 2.37878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 455.53

PM7_COSMO_Volue_cubic_ang 499.76

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 2.7837551026392964

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

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OCC)CN4CC(C4)C(=O)OC

Canonical_SMILES CCOc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)CN1C[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

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/t22-/m0/s1

AuxInfo 1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.6138,-6.1896,0;;4.9291,-4.2147,0;3.784,-5.0445,0;-.3065,.9518,0;4.7714,-5.2021,0;-4.8515,-2.9734,0;3.5222,-7.5343,0;3.3548,-3.2473,0;-4.7507,-1.9785,0;1.3133,.9518,0;3.9416,-4.057,0;5.3902,-6.8198,0;.5008,1.5426,0;-4.65,-.9836,0;3.6798,-6.5468,0;-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;5.4228,-4.2935,0;5.0079,-3.7209,0;3.2903,-4.9656,0;3.7052,-5.5382,0;-.5571,1.3845,0;5.2652,-5.2809,0;-4.354,-3.0238,0;-5.3489,-2.923,0;-4.9018,-3.4709,0;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;-5.2482,-1.9281,0;-4.2533,-2.0289,0;

Duplicates CHEMBL5199664_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p0.sdf

Formula	C₂₃H₂₅ClN₂O₄
MW	428.91
InChIKey	PLRXGZLKPHWMIQ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	3.5827
PSA	60.36
MR	122.783
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.34432
PM7_Total_Energy_ev	-4979.78953
PM7_Electronic_Energy_ev	-38774.00954
PM7_Dipole_Debye	2.37878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	455.53
PM7_COSMO_Volue_cubic_ang	499.76
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	2.7837551026392964
OPENEYE_Name	methyl 1-[[4-[(5~{S})-5-(3-chloro-4-ethoxy-phenyl)-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)Cl)OCC)CN4CC(C4)C(=O)OC
Canonical_SMILES	CCOc1ccc(cc1Cl)[C@H]1ON=C(C1)c1ccc(cc1)CN1C[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
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/t22-/m0/s1
AuxInfo	1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.6138,-6.1896,0;;4.9291,-4.2147,0;3.784,-5.0445,0;-.3065,.9518,0;4.7714,-5.2021,0;-4.8515,-2.9734,0;3.5222,-7.5343,0;3.3548,-3.2473,0;-4.7507,-1.9785,0;1.3133,.9518,0;3.9416,-4.057,0;5.3902,-6.8198,0;.5008,1.5426,0;-4.65,-.9836,0;3.6798,-6.5468,0;-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;5.4228,-4.2935,0;5.0079,-3.7209,0;3.2903,-4.9656,0;3.7052,-5.5382,0;-.5571,1.3845,0;5.2652,-5.2809,0;-4.354,-3.0238,0;-5.3489,-2.923,0;-4.9018,-3.4709,0;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;-5.2482,-1.9281,0;-4.2533,-2.0289,0;
Duplicates	CHEMBL5199664_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199664_s0_p0.sdf