CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188596 (2530582)

Formula C₂₅H₂₁ClN₂O₄

MW 448.9

InChIKey WTEREULAAQJGMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.1465

PSA 70.3

MR 125.504

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.57329

PM7_Total_Energy_ev -5174.30091

PM7_Electronic_Energy_ev -44665.36337

PM7_Dipole_Debye 6.04248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 437.84

PM7_COSMO_Volue_cubic_ang 510.92

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 2.9511101794992913

OPENEYE_Name 3-benzyl-1-[2-(3-chloro-4-ethoxy-phenyl)-2-oxo-ethyl]quinazoline-2,4-dione

SMILES c1ccc(cc1)Cn2c(=O)c3ccccc3n(c2=O)CC(=O)c4ccc(c(c4)Cl)OCC

Canonical_SMILES CCOc1ccc(cc1Cl)C(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1cccc2

InChI 1/C25H21ClN2O4/c1-2-32-23-13-12-18(14-20(23)26)22(29)16-27-21-11-7-6-10-19(21)24(30)28(25(27)31)15-17-8-4-3-5-9-17/h3-14H,2,15-16H2,1H3

InChI_3D 1S/C25H21ClN2O4/c1-2-32-23-13-12-18(14-20(23)26)22(29)16-27-21-11-7-6-10-19(21)24(30)28(25(27)31)15-17-8-4-3-5-9-17/h3-14H,2,15-16H2,1H3

AuxInfo 1/0/N:22,25,1,3,4,2,5,8,9,6,10,7,11,12,23,24,15,14,13,18,16,21,17,19,20,32,26,27,30,28,29,31/E:(4,5)(8,9)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;d6;s7d12;d8s9;d10s13;s11;s12d17;s13;;s14;;s15;s21;s22;s16s20s24;s19s20s23;d19;d20;d21;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:6.9478,-2.0032,0;;6.0831,-2.5056,0;6.9507,-1.0031,0;0,1.0056,0;.8679,-.4977,0;3.4592,5.0147,0;5.2126,-2.003,0;6.0802,-.5005,0;.8679,1.5135,0;4.3217,5.5208,0;4.3331,3.5157,0;1.7371,0,0;3.4604,4.0146,0;5.2068,-.9978,0;1.7358,1.0056,0;5.1943,5.0218,0;5.2044,4.0167,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;7.7959,4.5403,0;4.3408,-.4978,0;2.5985,2.5123,0;6.9263,5.0342,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;1.7284,4.0099,0;6.0567,5.528,0;6.0725,3.5203,0;7.3808,-2.2532,0;-.4326,-.2506,0;6.0838,-3.0056,0;7.3841,-.7538,0;-.4337,1.2543,0;.8677,-.9977,0;3.0251,5.2629,0;4.7803,-2.2542,0;6.0818,-.0005,0;.8679,2.0135,0;4.3189,6.0208,0;4.3337,3.0157,0;8.0428,4.9751,0;7.5489,4.1055,0;8.2306,4.2934,0;4.0908,-.9308,0;4.5908,-.0648,0;3.0985,2.5137,0;2.0985,2.5109,0;6.6794,4.5994,0;7.1732,5.4689,0;

Duplicates CHEMBL5188596

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188596.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188596.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188596.sdf

Formula	C₂₅H₂₁ClN₂O₄
MW	448.9
InChIKey	WTEREULAAQJGMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.1465
PSA	70.3
MR	125.504
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.57329
PM7_Total_Energy_ev	-5174.30091
PM7_Electronic_Energy_ev	-44665.36337
PM7_Dipole_Debye	6.04248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	437.84
PM7_COSMO_Volue_cubic_ang	510.92
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	2.9511101794992913
OPENEYE_Name	3-benzyl-1-[2-(3-chloro-4-ethoxy-phenyl)-2-oxo-ethyl]quinazoline-2,4-dione
SMILES	c1ccc(cc1)Cn2c(=O)c3ccccc3n(c2=O)CC(=O)c4ccc(c(c4)Cl)OCC
Canonical_SMILES	CCOc1ccc(cc1Cl)C(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1cccc2
InChI	1/C25H21ClN2O4/c1-2-32-23-13-12-18(14-20(23)26)22(29)16-27-21-11-7-6-10-19(21)24(30)28(25(27)31)15-17-8-4-3-5-9-17/h3-14H,2,15-16H2,1H3
InChI_3D	1S/C25H21ClN2O4/c1-2-32-23-13-12-18(14-20(23)26)22(29)16-27-21-11-7-6-10-19(21)24(30)28(25(27)31)15-17-8-4-3-5-9-17/h3-14H,2,15-16H2,1H3
AuxInfo	1/0/N:22,25,1,3,4,2,5,8,9,6,10,7,11,12,23,24,15,14,13,18,16,21,17,19,20,32,26,27,30,28,29,31/E:(4,5)(8,9)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;;d6;s7d12;d8s9;d10s13;s11;s12d17;s13;;s14;;s15;s21;s22;s16s20s24;s19s20s23;d19;d20;d21;s17s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:6.9478,-2.0032,0;;6.0831,-2.5056,0;6.9507,-1.0031,0;0,1.0056,0;.8679,-.4977,0;3.4592,5.0147,0;5.2126,-2.003,0;6.0802,-.5005,0;.8679,1.5135,0;4.3217,5.5208,0;4.3331,3.5157,0;1.7371,0,0;3.4604,4.0146,0;5.2068,-.9978,0;1.7358,1.0056,0;5.1943,5.0218,0;5.2044,4.0167,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;7.7959,4.5403,0;4.3408,-.4978,0;2.5985,2.5123,0;6.9263,5.0342,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;1.7284,4.0099,0;6.0567,5.528,0;6.0725,3.5203,0;7.3808,-2.2532,0;-.4326,-.2506,0;6.0838,-3.0056,0;7.3841,-.7538,0;-.4337,1.2543,0;.8677,-.9977,0;3.0251,5.2629,0;4.7803,-2.2542,0;6.0818,-.0005,0;.8679,2.0135,0;4.3189,6.0208,0;4.3337,3.0157,0;8.0428,4.9751,0;7.5489,4.1055,0;8.2306,4.2934,0;4.0908,-.9308,0;4.5908,-.0648,0;3.0985,2.5137,0;2.0985,2.5109,0;6.6794,4.5994,0;7.1732,5.4689,0;
Duplicates	CHEMBL5188596
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188596.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188596.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188596.sdf