CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101547 (1635)

Formula C₂₉H₂₅Cl₂NO₄

MW 522.43

InChIKey SADQPIZSLFVWFR-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.7

logP 8.2752

PSA 72.56

MR 144.972

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.33092

PM7_Total_Energy_ev -5798.94068

PM7_Electronic_Energy_ev -51375.86775

PM7_Dipole_Debye 2.50948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 503.4

PM7_COSMO_Volue_cubic_ang 608.65

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 2.9847266865079365

OPENEYE_Name 4-[(~{E})-2-[4-[[3-(2,6-dichlorophenyl)-5-ethyl-isoxazol-4-yl]methoxy]-2,6-dimethyl-phenyl]vinyl]benzoic acid

SMILES c1cc(c(c(c1)Cl)c2c(c(on2)CC)COc3cc(c(c(c3)C)C=Cc4ccc(cc4)C(=O)O)C)Cl

Canonical_SMILES CCc1onc(c1COc1cc(C)c(c(c1)C)/C=C/c1ccc(cc1)C(=O)O)c1c(Cl)cccc1Cl

InChI 1/C29H25Cl2NO4/c1-4-26-23(28(32-36-26)27-24(30)6-5-7-25(27)31)16-35-21-14-17(2)22(18(3)15-21)13-10-19-8-11-20(12-9-19)29(33)34/h5-15H,4,16H2,1-3H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H25Cl2NO4/c1-4-26-23(28(32-36-26)27-24(30)6-5-7-25(27)31)16-35-21-14-17(2)22(18(3)15-21)13-10-19-8-11-20(12-9-19)29(33)34/h5-15H,4,16H2,1-3H3,(H,33,34)/b13-10+

AuxInfo 1/1/N:27,25,26,29,1,6,7,2,3,22,4,5,23,8,9,28,14,15,11,12,17,13,16,18,19,21,10,20,24,35,36,30,31,33,34,32/E:(2,3)(6,7)(8,9)(11,12)(14,15)(17,18)(24,25)(30,31)(33,34)/F:27,25,26,29,1,6,7,2,3,22,4,5,23,8,9,28,14,15,11,12,17,13,16,18,19,21,10,20,24,35,36,30,33,31,34,32/E:(2,3)(6,7)(8,9)(11,12)(14,15)(17,18)(24,25)(30,31)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;s2d3;s4d5;;d8s13;s9d13;;s8d9;s6d10;d7s10;s10s16;d16;s11;s13w22;s12;s14;s15;;s16;s21s27;d20;d24;s21s30;s24;s17s28;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s33;/rC:3.2123,-3.0354,0;-8.0811,-2.6251,0;-7.8975,-.8998,0;-9.0807,-2.5187,0;-8.897,-.7934,0;3.6148,-2.1199,0;2.2128,-3.1422,0;-2.5851,-.5943,0;-2.7687,-2.3196,0;2.0284,-1.417,0;-7.4946,-1.8151,0;-9.4937,-1.6023,0;-4.1712,-1.2979,0;-3.5847,-.4879,0;-3.7683,-2.2132,0;;-2.1721,-1.5107,0;3.0279,-1.3102,0;1.6158,-2.3336,0;1.0015,0,0;-.3065,.9518,0;-6.5002,-1.9209,0;-5.9114,-1.1127,0;-10.4881,-1.4965,0;-3.9915,.4256,0;-4.3583,-3.0206,0;-2.2089,1.5691,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.3133,.9518,0;-10.8936,-.5824,0;.5008,1.5426,0;-11.0769,-2.3047,0;-1.1777,-1.6165,0;3.4344,-.3965,0;.6214,-2.4398,0;3.5075,-3.4389,0;-7.8777,-3.0818,0;-7.6025,-.4961,0;-9.3739,-2.9237,0;-9.0985,-.3358,0;4.112,-2.0668,0;2.0116,-3.5999,0;-2.2919,-.1893,0;-2.5673,-2.7772,0;-6.2974,-2.378,0;-6.1141,-.6556,0;-4.4483,.2221,0;-3.5348,.629,0;-4.195,.8823,0;-3.9546,-3.3156,0;-4.762,-2.7255,0;-4.6533,-3.4243,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.7848,0;-1.1034,1.736,0;-11.5741,-2.2518,0;

Duplicates CHEMBL101547

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101547.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101547.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101547.sdf

Formula	C₂₉H₂₅Cl₂NO₄
MW	522.43
InChIKey	SADQPIZSLFVWFR-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.7
logP	8.2752
PSA	72.56
MR	144.972
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.33092
PM7_Total_Energy_ev	-5798.94068
PM7_Electronic_Energy_ev	-51375.86775
PM7_Dipole_Debye	2.50948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	503.4
PM7_COSMO_Volue_cubic_ang	608.65
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	2.9847266865079365
OPENEYE_Name	4-[(~{E})-2-[4-[[3-(2,6-dichlorophenyl)-5-ethyl-isoxazol-4-yl]methoxy]-2,6-dimethyl-phenyl]vinyl]benzoic acid
SMILES	c1cc(c(c(c1)Cl)c2c(c(on2)CC)COc3cc(c(c(c3)C)C=Cc4ccc(cc4)C(=O)O)C)Cl
Canonical_SMILES	CCc1onc(c1COc1cc(C)c(c(c1)C)/C=C/c1ccc(cc1)C(=O)O)c1c(Cl)cccc1Cl
InChI	1/C29H25Cl2NO4/c1-4-26-23(28(32-36-26)27-24(30)6-5-7-25(27)31)16-35-21-14-17(2)22(18(3)15-21)13-10-19-8-11-20(12-9-19)29(33)34/h5-15H,4,16H2,1-3H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H25Cl2NO4/c1-4-26-23(28(32-36-26)27-24(30)6-5-7-25(27)31)16-35-21-14-17(2)22(18(3)15-21)13-10-19-8-11-20(12-9-19)29(33)34/h5-15H,4,16H2,1-3H3,(H,33,34)/b13-10+
AuxInfo	1/1/N:27,25,26,29,1,6,7,2,3,22,4,5,23,8,9,28,14,15,11,12,17,13,16,18,19,21,10,20,24,35,36,30,31,33,34,32/E:(2,3)(6,7)(8,9)(11,12)(14,15)(17,18)(24,25)(30,31)(33,34)/F:27,25,26,29,1,6,7,2,3,22,4,5,23,8,9,28,14,15,11,12,17,13,16,18,19,21,10,20,24,35,36,30,33,31,34,32/E:(2,3)(6,7)(8,9)(11,12)(14,15)(17,18)(24,25)(30,31)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;s2d3;s4d5;;d8s13;s9d13;;s8d9;s6d10;d7s10;s10s16;d16;s11;s13w22;s12;s14;s15;;s16;s21s27;d20;d24;s21s30;s24;s17s28;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s33;/rC:3.2123,-3.0354,0;-8.0811,-2.6251,0;-7.8975,-.8998,0;-9.0807,-2.5187,0;-8.897,-.7934,0;3.6148,-2.1199,0;2.2128,-3.1422,0;-2.5851,-.5943,0;-2.7687,-2.3196,0;2.0284,-1.417,0;-7.4946,-1.8151,0;-9.4937,-1.6023,0;-4.1712,-1.2979,0;-3.5847,-.4879,0;-3.7683,-2.2132,0;;-2.1721,-1.5107,0;3.0279,-1.3102,0;1.6158,-2.3336,0;1.0015,0,0;-.3065,.9518,0;-6.5002,-1.9209,0;-5.9114,-1.1127,0;-10.4881,-1.4965,0;-3.9915,.4256,0;-4.3583,-3.0206,0;-2.2089,1.5691,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.3133,.9518,0;-10.8936,-.5824,0;.5008,1.5426,0;-11.0769,-2.3047,0;-1.1777,-1.6165,0;3.4344,-.3965,0;.6214,-2.4398,0;3.5075,-3.4389,0;-7.8777,-3.0818,0;-7.6025,-.4961,0;-9.3739,-2.9237,0;-9.0985,-.3358,0;4.112,-2.0668,0;2.0116,-3.5999,0;-2.2919,-.1893,0;-2.5673,-2.7772,0;-6.2974,-2.378,0;-6.1141,-.6556,0;-4.4483,.2221,0;-3.5348,.629,0;-4.195,.8823,0;-3.9546,-3.3156,0;-4.762,-2.7255,0;-4.6533,-3.4243,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.7848,0;-1.1034,1.736,0;-11.5741,-2.2518,0;
Duplicates	CHEMBL101547
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101547.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101547.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101547.sdf