CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198538 (2541462)

Formula C₂₈H₂₀Cl₂N₂O₅

MW 535.38

InChIKey ZAYKPBKUNIHCDW-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.74

logP 7.8642

PSA 94.68

MR 140.409

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.27204

PM7_Total_Energy_ev -6088.03525

PM7_Electronic_Energy_ev -54429.78073

PM7_Dipole_Debye 2.85374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 488.1

PM7_COSMO_Volue_cubic_ang 596.77

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 3.371670322291853

OPENEYE_Name 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl]methoxy]-5-methyl-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid

SMILES c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COc4ccc5c(n4)C(=Cc6ccc(cc6O5)C(=O)O)C)Cl

Canonical_SMILES CC1=Cc2ccc(cc2Oc2c1nc(cc2)OCc1c(onc1c1c(Cl)cccc1Cl)C1CC1)C(=O)O

InChI 1/C28H20Cl2N2O5/c1-14-11-16-7-8-17(28(33)34)12-22(16)36-21-9-10-23(31-25(14)21)35-13-18-26(32-37-27(18)15-5-6-15)24-19(29)3-2-4-20(24)30/h2-4,7-12,15H,5-6,13H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C28H20Cl2N2O5/c1-14-11-16-7-8-17(28(33)34)12-22(16)36-21-9-10-23(31-25(14)21)35-13-18-26(32-37-27(18)15-5-6-15)24-19(29)3-2-4-20(24)30/h2-4,7-12,15H,5-6,13H2,1H3,(H,33,34)

AuxInfo 1/1/N:27,1,5,6,24,25,2,3,4,7,21,8,28,22,26,10,11,12,15,16,13,14,20,9,18,17,19,23,36,37,30,29,31,34,35,33,32/E:(3,4)(5,6)(19,20)(29,30)(33,34)/F:27,1,5,6,24,25,2,3,4,7,21,8,28,22,26,10,11,12,15,16,13,14,20,9,18,17,19,23,36,37,30,29,34,31,35,33,32/E:(3,4)(5,6)(19,20)(29,30)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;;;s2;s3d8;;s4;s8d10;s5d9;d6s9;s9s12;d13;d12;s7;s10;s18d21;s11;;s24;s19s24s25;s22;s12;d17;s18d20;d23;s19s29;s13s14;s23;s20s28;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s21;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s34;/rC:-10.6658,2.4612,0;-.7466,.6767,0;;-4.4609,-1.3206,0;-11.2323,1.6371,0;-9.6639,2.3794,0;-5.4299,-1.0265,0;-1.1671,-1.29,0;-9.8052,.6501,0;-1.6992,.3634,0;-.2102,-.9833,0;-8.0773,-1.121,0;-3.73,-.6268,0;-1.9095,-.62,0;-10.8071,.732,0;-9.2286,1.4734,0;-9.0612,-.9338,0;-3.9613,.3569,0;-7.9541,-2.1133,0;-5.6612,-.0428,0;-2.3279,1.1516,0;-3.332,1.1502,0;.5312,-1.6543,0;-7.3986,-3.5432,0;-6.4178,-3.3484,0;-7.0773,-2.5942,0;-3.7677,2.0503,0;-7.3478,-.437,0;-9.5453,-1.8106,0;-4.9235,.647,0;.3208,-2.632,0;-8.8575,-2.5428,0;-2.8166,-1.0582,0;1.4831,-1.3478,0;-6.6183,.247,0;-11.3771,-.0896,0;-8.2319,1.392,0;-10.8804,2.9128,0;-.6427,1.1658,0;.4759,.1535,0;-4.3458,-1.8072,0;-11.7306,1.6778,0;-9.3807,2.7914,0;-5.7945,-1.3686,0;-1.2723,-1.7788,0;-2.1113,1.6022,0;-7.3877,-4.0431,0;-7.8928,-3.4673,0;-5.99,-3.0894,0;-6.2368,-3.8145,0;-6.7641,-2.2045,0;-3.3176,2.2681,0;-4.2177,1.8325,0;-3.9855,2.5004,0;-7.6898,-.0722,0;-7.0058,-.8017,0;1.8538,-1.6833,0;

Duplicates CHEMBL5198538

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198538.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198538.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198538.sdf

Formula	C₂₈H₂₀Cl₂N₂O₅
MW	535.38
InChIKey	ZAYKPBKUNIHCDW-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.74
logP	7.8642
PSA	94.68
MR	140.409
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.27204
PM7_Total_Energy_ev	-6088.03525
PM7_Electronic_Energy_ev	-54429.78073
PM7_Dipole_Debye	2.85374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	488.1
PM7_COSMO_Volue_cubic_ang	596.77
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	3.371670322291853
OPENEYE_Name	3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl]methoxy]-5-methyl-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
SMILES	c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COc4ccc5c(n4)C(=Cc6ccc(cc6O5)C(=O)O)C)Cl
Canonical_SMILES	CC1=Cc2ccc(cc2Oc2c1nc(cc2)OCc1c(onc1c1c(Cl)cccc1Cl)C1CC1)C(=O)O
InChI	1/C28H20Cl2N2O5/c1-14-11-16-7-8-17(28(33)34)12-22(16)36-21-9-10-23(31-25(14)21)35-13-18-26(32-37-27(18)15-5-6-15)24-19(29)3-2-4-20(24)30/h2-4,7-12,15H,5-6,13H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C28H20Cl2N2O5/c1-14-11-16-7-8-17(28(33)34)12-22(16)36-21-9-10-23(31-25(14)21)35-13-18-26(32-37-27(18)15-5-6-15)24-19(29)3-2-4-20(24)30/h2-4,7-12,15H,5-6,13H2,1H3,(H,33,34)
AuxInfo	1/1/N:27,1,5,6,24,25,2,3,4,7,21,8,28,22,26,10,11,12,15,16,13,14,20,9,18,17,19,23,36,37,30,29,31,34,35,33,32/E:(3,4)(5,6)(19,20)(29,30)(33,34)/F:27,1,5,6,24,25,2,3,4,7,21,8,28,22,26,10,11,12,15,16,13,14,20,9,18,17,19,23,36,37,30,29,34,31,35,33,32/E:(3,4)(5,6)(19,20)(29,30)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;;;s2;s3d8;;s4;s8d10;s5d9;d6s9;s9s12;d13;d12;s7;s10;s18d21;s11;;s24;s19s24s25;s22;s12;d17;s18d20;d23;s19s29;s13s14;s23;s20s28;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s21;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s34;/rC:-10.6658,2.4612,0;-.7466,.6767,0;;-4.4609,-1.3206,0;-11.2323,1.6371,0;-9.6639,2.3794,0;-5.4299,-1.0265,0;-1.1671,-1.29,0;-9.8052,.6501,0;-1.6992,.3634,0;-.2102,-.9833,0;-8.0773,-1.121,0;-3.73,-.6268,0;-1.9095,-.62,0;-10.8071,.732,0;-9.2286,1.4734,0;-9.0612,-.9338,0;-3.9613,.3569,0;-7.9541,-2.1133,0;-5.6612,-.0428,0;-2.3279,1.1516,0;-3.332,1.1502,0;.5312,-1.6543,0;-7.3986,-3.5432,0;-6.4178,-3.3484,0;-7.0773,-2.5942,0;-3.7677,2.0503,0;-7.3478,-.437,0;-9.5453,-1.8106,0;-4.9235,.647,0;.3208,-2.632,0;-8.8575,-2.5428,0;-2.8166,-1.0582,0;1.4831,-1.3478,0;-6.6183,.247,0;-11.3771,-.0896,0;-8.2319,1.392,0;-10.8804,2.9128,0;-.6427,1.1658,0;.4759,.1535,0;-4.3458,-1.8072,0;-11.7306,1.6778,0;-9.3807,2.7914,0;-5.7945,-1.3686,0;-1.2723,-1.7788,0;-2.1113,1.6022,0;-7.3877,-4.0431,0;-7.8928,-3.4673,0;-5.99,-3.0894,0;-6.2368,-3.8145,0;-6.7641,-2.2045,0;-3.3176,2.2681,0;-4.2177,1.8325,0;-3.9855,2.5004,0;-7.6898,-.0722,0;-7.0058,-.8017,0;1.8538,-1.6833,0;
Duplicates	CHEMBL5198538
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198538.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198538.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198538.sdf