CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196129 (2538884)

Formula C₂₀H₁₆ClNO₃

MW 353.8

InChIKey YBSPMLNKOABBCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.5518

PSA 55.49

MR 98.529

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.92178

PM7_Total_Energy_ev -4009.24025

PM7_Electronic_Energy_ev -30053.80944

PM7_Dipole_Debye 4.22804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 355.09

PM7_COSMO_Volue_cubic_ang 402.61

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 2.9743234624145787

OPENEYE_Name 8-[5-(4-chlorophenyl)isoxazol-3-yl]-2,2-dimethyl-chromen-7-ol

SMILES c1cc(ccc1c2cc(no2)c3c4c(ccc3O)C=CC(O4)(C)C)Cl

Canonical_SMILES Clc1ccc(cc1)c1onc(c1)c1c(O)ccc2c1OC(C)(C)C=C2

InChI 1/C20H16ClNO3/c1-20(2)10-9-13-5-8-16(23)18(19(13)24-20)15-11-17(25-22-15)12-3-6-14(21)7-4-12/h3-11,23H,1-2H3

InChI_3D 1S/C20H16ClNO3/c1-20(2)10-9-13-5-8-16(23)18(19(13)24-20)15-11-17(25-22-15)12-3-6-14(21)7-4-12/h3-11,23H,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,5,6,4,16,17,7,8,10,13,14,12,15,9,11,18,25,21,24,23,22/E:(1,2)(3,4)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;;s3;s9d10;s4d9;s5d6;s7s9;d7s8;s10;d16;s17;s18;s18;d14;s15s21;s11s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s17;s19;s19;s19;s20;s20;s20;s24;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;2.7693,-2.4382,0;3.1797,-1.5256,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;1.5883,-.8097,0;1.7751,-2.5457,0;1.1828,-1.7315,0;2.5893,-.7114,0;-3.1699,1.8809,0;1.0015,0,0;-.3065,.9518,0;1.3683,-3.4609,0;.3679,-3.5693,0;-.2244,-2.7549,0;-1.677,-1.7789,0;-.9182,-3.475,0;1.3133,.9518,0;.5008,1.5426,0;.1837,-1.832,0;2.9995,.2005,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;3.0631,-2.8428,0;3.6771,-1.4745,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.6629,-3.8648,0;.1653,-4.0264,0;-1.3982,-1.3639,0;-1.9558,-2.194,0;-2.092,-1.5001,0;-1.2783,-3.1281,0;-.5582,-3.8219,0;-1.2652,-3.8351,0;3.497,.2509,0;

Duplicates CHEMBL5196129

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196129.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196129.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196129.sdf

Formula	C₂₀H₁₆ClNO₃
MW	353.8
InChIKey	YBSPMLNKOABBCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.5518
PSA	55.49
MR	98.529
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.92178
PM7_Total_Energy_ev	-4009.24025
PM7_Electronic_Energy_ev	-30053.80944
PM7_Dipole_Debye	4.22804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	355.09
PM7_COSMO_Volue_cubic_ang	402.61
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	2.9743234624145787
OPENEYE_Name	8-[5-(4-chlorophenyl)isoxazol-3-yl]-2,2-dimethyl-chromen-7-ol
SMILES	c1cc(ccc1c2cc(no2)c3c4c(ccc3O)C=CC(O4)(C)C)Cl
Canonical_SMILES	Clc1ccc(cc1)c1onc(c1)c1c(O)ccc2c1OC(C)(C)C=C2
InChI	1/C20H16ClNO3/c1-20(2)10-9-13-5-8-16(23)18(19(13)24-20)15-11-17(25-22-15)12-3-6-14(21)7-4-12/h3-11,23H,1-2H3
InChI_3D	1S/C20H16ClNO3/c1-20(2)10-9-13-5-8-16(23)18(19(13)24-20)15-11-17(25-22-15)12-3-6-14(21)7-4-12/h3-11,23H,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,5,6,4,16,17,7,8,10,13,14,12,15,9,11,18,25,21,24,23,22/E:(1,2)(3,4)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;;s3;s9d10;s4d9;s5d6;s7s9;d7s8;s10;d16;s17;s18;s18;d14;s15s21;s11s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s16;s17;s19;s19;s19;s20;s20;s20;s24;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;2.7693,-2.4382,0;3.1797,-1.5256,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;1.5883,-.8097,0;1.7751,-2.5457,0;1.1828,-1.7315,0;2.5893,-.7114,0;-3.1699,1.8809,0;1.0015,0,0;-.3065,.9518,0;1.3683,-3.4609,0;.3679,-3.5693,0;-.2244,-2.7549,0;-1.677,-1.7789,0;-.9182,-3.475,0;1.3133,.9518,0;.5008,1.5426,0;.1837,-1.832,0;2.9995,.2005,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;3.0631,-2.8428,0;3.6771,-1.4745,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.6629,-3.8648,0;.1653,-4.0264,0;-1.3982,-1.3639,0;-1.9558,-2.194,0;-2.092,-1.5001,0;-1.2783,-3.1281,0;-.5582,-3.8219,0;-1.2652,-3.8351,0;3.497,.2509,0;
Duplicates	CHEMBL5196129
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196129.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196129.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196129.sdf