CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186965 (2528847)

Formula C₂₅H₂₇ClN₄O₅

MW 498.97

InChIKey MPSFTEIQDLIXMW-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.295

PSA 111.43

MR 135.023

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.41025

PM7_Total_Energy_ev -5924.67499

PM7_Electronic_Energy_ev -59002.72502

PM7_Dipole_Debye 4.79279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 420.47

PM7_COSMO_Volue_cubic_ang 583.33

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 3.144612885760693

OPENEYE_Name ~{N}-(4-chloro-2-methoxy-5-methyl-phenyl)-2-[3-[2-(cyclopentylamino)-2-oxo-ethyl]-2,4-dioxo-quinazolin-1-yl]acetamide

SMILES c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)Nc3cc(c(cc3OC)Cl)C)CC(=O)NC4CCCC4

Canonical_SMILES COc1cc(Cl)c(cc1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2c1cccc2)C

InChI 1/C25H27ClN4O5/c1-15-11-19(21(35-2)12-18(15)26)28-23(32)13-29-20-10-6-5-9-17(20)24(33)30(25(29)34)14-22(31)27-16-7-3-4-8-16/h5-6,9-12,16H,3-4,7-8,13-14H2,1-2H3,(H,27,31)(H,28,32)/f/h27-28H

InChI_3D 1S/C25H27ClN4O5/c1-15-11-19(21(35-2)12-18(15)26)28-23(32)13-29-20-10-6-5-9-17(20)24(33)30(25(29)34)14-22(31)27-16-7-3-4-8-16/h5-6,9-12,16H,3-4,7-8,13-14H2,1-2H3,(H,27,31)(H,28,32)

AuxInfo 1/1/N:22,23,17,18,1,2,19,20,3,4,5,6,24,25,8,21,7,12,10,9,11,16,15,13,14,35,29,28,26,27,33,32,30,31,34/E:(3,4)(7,8)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;s5;s6d10;d6s8;s7;;;;;s17;s17;s18;s19s20;s8;;s15;s16;s9s14s24;s13s14s25;s10s15;s16s21;d13;d14;d15;d16;s11s23;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.5918,5.5098,0;.8541,6.5103,0;1.7371,0,0;2.5891,6.515,0;1.7358,1.0056,0;1.7257,5.0099,0;.8568,5.5051,0;1.7202,7.0203,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;5.2068,-.9978,0;8.9891,-.564,0;9.1989,-1.5434,0;7.9933,-.4586,0;8.3289,-2.0454,0;7.5883,-1.373,0;3.4552,7.0148,0;-.8752,5.4979,0;2.5985,2.5123,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;1.7284,4.0099,0;6.0728,-.4979,0;2.6037,-1.4989,0;4.3394,1.5082,0;3.4604,4.0146,0;5.2067,-1.9978,0;-.0071,5.0015,0;1.7175,8.0203,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.0252,5.2603,0;.4197,6.7578,0;9.4863,-.5113,0;8.9891,-.064,0;9.4024,-2.0001,0;9.6743,-1.3885,0;8.0971,.0304,0;7.5176,-.3046,0;7.9564,-2.3789,0;8.6221,-2.4503,0;7.2936,-1.7769,0;3.7051,6.5817,0;3.2053,7.4479,0;3.8883,7.2647,0;-.627,5.9319,0;-1.1234,5.0638,0;-1.3093,5.7461,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;1.2961,3.7588,0;6.0729,.0021,0;

Duplicates CHEMBL5186965

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186965.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186965.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186965.sdf

Formula	C₂₅H₂₇ClN₄O₅
MW	498.97
InChIKey	MPSFTEIQDLIXMW-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.295
PSA	111.43
MR	135.023
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.41025
PM7_Total_Energy_ev	-5924.67499
PM7_Electronic_Energy_ev	-59002.72502
PM7_Dipole_Debye	4.79279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	420.47
PM7_COSMO_Volue_cubic_ang	583.33
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	3.144612885760693
OPENEYE_Name	~{N}-(4-chloro-2-methoxy-5-methyl-phenyl)-2-[3-[2-(cyclopentylamino)-2-oxo-ethyl]-2,4-dioxo-quinazolin-1-yl]acetamide
SMILES	c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)Nc3cc(c(cc3OC)Cl)C)CC(=O)NC4CCCC4
Canonical_SMILES	COc1cc(Cl)c(cc1NC(=O)Cn1c(=O)n(CC(=O)NC2CCCC2)c(=O)c2c1cccc2)C
InChI	1/C25H27ClN4O5/c1-15-11-19(21(35-2)12-18(15)26)28-23(32)13-29-20-10-6-5-9-17(20)24(33)30(25(29)34)14-22(31)27-16-7-3-4-8-16/h5-6,9-12,16H,3-4,7-8,13-14H2,1-2H3,(H,27,31)(H,28,32)/f/h27-28H
InChI_3D	1S/C25H27ClN4O5/c1-15-11-19(21(35-2)12-18(15)26)28-23(32)13-29-20-10-6-5-9-17(20)24(33)30(25(29)34)14-22(31)27-16-7-3-4-8-16/h5-6,9-12,16H,3-4,7-8,13-14H2,1-2H3,(H,27,31)(H,28,32)
AuxInfo	1/1/N:22,23,17,18,1,2,19,20,3,4,5,6,24,25,8,21,7,12,10,9,11,16,15,13,14,35,29,28,26,27,33,32,30,31,34/E:(3,4)(7,8)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d4s7;s5;s6d10;d6s8;s7;;;;;s17;s17;s18;s19s20;s8;;s15;s16;s9s14s24;s13s14s25;s10s15;s16s21;d13;d14;d15;d16;s11s23;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;2.5918,5.5098,0;.8541,6.5103,0;1.7371,0,0;2.5891,6.515,0;1.7358,1.0056,0;1.7257,5.0099,0;.8568,5.5051,0;1.7202,7.0203,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;5.2068,-.9978,0;8.9891,-.564,0;9.1989,-1.5434,0;7.9933,-.4586,0;8.3289,-2.0454,0;7.5883,-1.373,0;3.4552,7.0148,0;-.8752,5.4979,0;2.5985,2.5123,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;1.7284,4.0099,0;6.0728,-.4979,0;2.6037,-1.4989,0;4.3394,1.5082,0;3.4604,4.0146,0;5.2067,-1.9978,0;-.0071,5.0015,0;1.7175,8.0203,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.0252,5.2603,0;.4197,6.7578,0;9.4863,-.5113,0;8.9891,-.064,0;9.4024,-2.0001,0;9.6743,-1.3885,0;8.0971,.0304,0;7.5176,-.3046,0;7.9564,-2.3789,0;8.6221,-2.4503,0;7.2936,-1.7769,0;3.7051,6.5817,0;3.2053,7.4479,0;3.8883,7.2647,0;-.627,5.9319,0;-1.1234,5.0638,0;-1.3093,5.7461,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;1.2961,3.7588,0;6.0729,.0021,0;
Duplicates	CHEMBL5186965
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186965.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186965.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186965.sdf