CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187438 (2529353)

Formula C₂₇H₂₀Cl₂N₂O₅

MW 523.37

InChIKey JGUTWKWPFHHTMA-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 61

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 5.18

logP 7.0889

PSA 94.68

MR 134.492

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.15328

PM7_Total_Energy_ev -5965.36231

PM7_Electronic_Energy_ev -52543.44945

PM7_Dipole_Debye 3.69553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.296

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 477.01

PM7_COSMO_Volue_cubic_ang 581.29

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 9.296

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 3.0288283815711754

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

SMILES c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COc4cc5c(nc4)Oc6cc(ccc6CC5)C(=O)O)Cl

Canonical_SMILES Clc1cccc(c1c1noc(c1COc1cnc2c(c1)CCc1c(O2)cc(cc1)C(=O)O)C1CC1)Cl

InChI 1/C27H20Cl2N2O5/c28-20-2-1-3-21(29)23(20)24-19(25(36-31-24)15-6-7-15)13-34-18-10-16-8-4-14-5-9-17(27(32)33)11-22(14)35-26(16)30-12-18/h1-3,5,9-12,15H,4,6-8,13H2,(H,32,33)/f/h32H

InChI_3D 1S/C27H20Cl2N2O5/c28-20-2-1-3-21(29)23(20)24-19(25(36-31-24)15-6-7-15)13-34-18-10-16-8-4-14-5-9-17(27(32)33)11-22(14)35-26(16)30-12-18/h1-3,5,9-12,15H,4,6-8,13H2,(H,32,33)

AuxInfo 1/1/N:1,4,5,22,3,24,25,23,2,7,6,8,27,11,26,12,10,15,13,16,17,14,9,18,19,20,21,35,36,28,29,30,33,34,32,31/E:(2,3)(6,7)(20,21)(28,29)(32,33)/F:1,4,5,22,3,24,25,23,2,7,6,8,27,11,26,12,10,15,13,16,17,14,9,18,19,20,21,35,36,28,29,33,30,34,32,31/E:(2,3)(6,7)(20,21)(28,29)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;s2d6;s3;d7;;s6d11;s7d8;s4d9;d5s9;s9s13;d13;s12;s10;s11;s12s22;;s24;s19s24s25;s13;s8d20;d18;d21;s19s29;s14s20;s21;s15s27;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s33;/rC:-10.6658,2.4612,0;;-.7466,.6767,0;-11.2323,1.6371,0;-9.6639,2.3794,0;-1.1671,-1.29,0;-4.9235,.647,0;-5.4299,-1.0265,0;-9.8052,.6501,0;-.2102,-.9833,0;-1.6992,.3634,0;-3.9613,.3569,0;-8.0773,-1.121,0;-1.9095,-.62,0;-5.6612,-.0428,0;-10.8071,.732,0;-9.2286,1.4734,0;-9.0612,-.9338,0;-7.9541,-2.1133,0;-3.73,-.6268,0;.5312,-1.6543,0;-2.3279,1.1516,0;-3.332,1.1502,0;-7.3986,-3.5432,0;-6.4178,-3.3484,0;-7.0773,-2.5942,0;-7.3478,-.437,0;-4.4609,-1.3206,0;-9.5453,-1.8106,0;.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;.4759,.1535,0;-.6427,1.1658,0;-11.7306,1.6778,0;-9.3807,2.7914,0;-1.2723,-1.7788,0;-5.0373,1.1339,0;-5.7945,-1.3686,0;-2.4396,1.639,0;-1.8775,1.3688,0;-3.783,1.3662,0;-3.2216,1.6379,0;-7.3877,-4.043,0;-7.8928,-3.4673,0;-5.99,-3.0894,0;-6.2368,-3.8145,0;-6.7641,-2.2045,0;-7.6898,-.0722,0;-7.0058,-.8017,0;1.8538,-1.6833,0;

Duplicates CHEMBL5187438

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187438.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187438.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187438.sdf

Formula	C₂₇H₂₀Cl₂N₂O₅
MW	523.37
InChIKey	JGUTWKWPFHHTMA-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	61
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	5.18
logP	7.0889
PSA	94.68
MR	134.492
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.15328
PM7_Total_Energy_ev	-5965.36231
PM7_Electronic_Energy_ev	-52543.44945
PM7_Dipole_Debye	3.69553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.296
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	477.01
PM7_COSMO_Volue_cubic_ang	581.29
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	9.296
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	3.0288283815711754
OPENEYE_Name	3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[2,3-b]pyridine-9-carboxylic acid
SMILES	c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COc4cc5c(nc4)Oc6cc(ccc6CC5)C(=O)O)Cl
Canonical_SMILES	Clc1cccc(c1c1noc(c1COc1cnc2c(c1)CCc1c(O2)cc(cc1)C(=O)O)C1CC1)Cl
InChI	1/C27H20Cl2N2O5/c28-20-2-1-3-21(29)23(20)24-19(25(36-31-24)15-6-7-15)13-34-18-10-16-8-4-14-5-9-17(27(32)33)11-22(14)35-26(16)30-12-18/h1-3,5,9-12,15H,4,6-8,13H2,(H,32,33)/f/h32H
InChI_3D	1S/C27H20Cl2N2O5/c28-20-2-1-3-21(29)23(20)24-19(25(36-31-24)15-6-7-15)13-34-18-10-16-8-4-14-5-9-17(27(32)33)11-22(14)35-26(16)30-12-18/h1-3,5,9-12,15H,4,6-8,13H2,(H,32,33)
AuxInfo	1/1/N:1,4,5,22,3,24,25,23,2,7,6,8,27,11,26,12,10,15,13,16,17,14,9,18,19,20,21,35,36,28,29,30,33,34,32,31/E:(2,3)(6,7)(20,21)(28,29)(32,33)/F:1,4,5,22,3,24,25,23,2,7,6,8,27,11,26,12,10,15,13,16,17,14,9,18,19,20,21,35,36,28,29,33,30,34,32,31/E:(2,3)(6,7)(20,21)(28,29)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;s2d6;s3;d7;;s6d11;s7d8;s4d9;d5s9;s9s13;d13;s12;s10;s11;s12s22;;s24;s19s24s25;s13;s8d20;d18;d21;s19s29;s14s20;s21;s15s27;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s33;/rC:-10.6658,2.4612,0;;-.7466,.6767,0;-11.2323,1.6371,0;-9.6639,2.3794,0;-1.1671,-1.29,0;-4.9235,.647,0;-5.4299,-1.0265,0;-9.8052,.6501,0;-.2102,-.9833,0;-1.6992,.3634,0;-3.9613,.3569,0;-8.0773,-1.121,0;-1.9095,-.62,0;-5.6612,-.0428,0;-10.8071,.732,0;-9.2286,1.4734,0;-9.0612,-.9338,0;-7.9541,-2.1133,0;-3.73,-.6268,0;.5312,-1.6543,0;-2.3279,1.1516,0;-3.332,1.1502,0;-7.3986,-3.5432,0;-6.4178,-3.3484,0;-7.0773,-2.5942,0;-7.3478,-.437,0;-4.4609,-1.3206,0;-9.5453,-1.8106,0;.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;.4759,.1535,0;-.6427,1.1658,0;-11.7306,1.6778,0;-9.3807,2.7914,0;-1.2723,-1.7788,0;-5.0373,1.1339,0;-5.7945,-1.3686,0;-2.4396,1.639,0;-1.8775,1.3688,0;-3.783,1.3662,0;-3.2216,1.6379,0;-7.3877,-4.043,0;-7.8928,-3.4673,0;-5.99,-3.0894,0;-6.2368,-3.8145,0;-6.7641,-2.2045,0;-7.6898,-.0722,0;-7.0058,-.8017,0;1.8538,-1.6833,0;
Duplicates	CHEMBL5187438
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187438.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187438.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187438.sdf