CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185950 (2527772)

Formula C₂₀H₁₉ClN₂O₄

MW 386.83

InChIKey DOBIPIBYZIWOQG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

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 3.02

logP 3.1181

PSA 70.3

MR 105.824

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.89278

PM7_Total_Energy_ev -4533.68629

PM7_Electronic_Energy_ev -35328.59477

PM7_Dipole_Debye 6.40361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 387.63

PM7_COSMO_Volue_cubic_ang 434.81

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 2.9846092526690393

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

SMILES c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)c3ccc(c(c3)Cl)OCC)CC

Canonical_SMILES CCOc1ccc(cc1Cl)C(=O)Cn1c2ccccc2c(=O)n(c1=O)CC

InChI 1/C20H19ClN2O4/c1-3-22-19(25)14-7-5-6-8-16(14)23(20(22)26)12-17(24)13-9-10-18(27-4-2)15(21)11-13/h5-11H,3-4,12H2,1-2H3

InChI_3D 1S/C20H19ClN2O4/c1-3-22-19(25)14-7-5-6-8-16(14)23(20(22)26)12-17(24)13-9-10-18(27-4-2)15(21)11-13/h5-11H,3-4,12H2,1-2H3

AuxInfo 1/0/N:16,17,19,20,1,2,3,5,4,6,7,18,9,8,12,10,15,11,13,14,27,22,21,25,23,24,26/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;;s9;;;s15;s16;s17;s10s14s18;s13s14s19;d13;d14;d15;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,1.0056,0;.8679,-.4977,0;3.4592,5.0147,0;.8679,1.5135,0;4.3217,5.5208,0;4.3331,3.5157,0;1.7371,0,0;3.4604,4.0146,0;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;5.2068,-.9978,0;7.7959,4.5403,0;2.5985,2.5123,0;4.3408,-.4978,0;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;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.0251,5.2629,0;.8679,2.0135,0;4.3189,6.0208,0;4.3337,3.0157,0;4.9567,-1.4308,0;5.4568,-.5648,0;5.6398,-1.2479,0;8.0428,4.9751,0;7.5489,4.1055,0;8.2306,4.2934,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;6.6794,4.5994,0;7.1732,5.4689,0;

Duplicates CHEMBL5185950

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185950.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185950.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185950.sdf

Formula	C₂₀H₁₉ClN₂O₄
MW	386.83
InChIKey	DOBIPIBYZIWOQG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
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	3.02
logP	3.1181
PSA	70.3
MR	105.824
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.89278
PM7_Total_Energy_ev	-4533.68629
PM7_Electronic_Energy_ev	-35328.59477
PM7_Dipole_Debye	6.40361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	387.63
PM7_COSMO_Volue_cubic_ang	434.81
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	2.9846092526690393
OPENEYE_Name	1-[2-(3-chloro-4-ethoxy-phenyl)-2-oxo-ethyl]-3-ethyl-quinazoline-2,4-dione
SMILES	c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)c3ccc(c(c3)Cl)OCC)CC
Canonical_SMILES	CCOc1ccc(cc1Cl)C(=O)Cn1c2ccccc2c(=O)n(c1=O)CC
InChI	1/C20H19ClN2O4/c1-3-22-19(25)14-7-5-6-8-16(14)23(20(22)26)12-17(24)13-9-10-18(27-4-2)15(21)11-13/h5-11H,3-4,12H2,1-2H3
InChI_3D	1S/C20H19ClN2O4/c1-3-22-19(25)14-7-5-6-8-16(14)23(20(22)26)12-17(24)13-9-10-18(27-4-2)15(21)11-13/h5-11H,3-4,12H2,1-2H3
AuxInfo	1/0/N:16,17,19,20,1,2,3,5,4,6,7,18,9,8,12,10,15,11,13,14,27,22,21,25,23,24,26/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;d5s8;s6;s7d11;s8;;s9;;;s15;s16;s17;s10s14s18;s13s14s19;d13;d14;d15;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;0,1.0056,0;.8679,-.4977,0;3.4592,5.0147,0;.8679,1.5135,0;4.3217,5.5208,0;4.3331,3.5157,0;1.7371,0,0;3.4604,4.0146,0;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;5.2068,-.9978,0;7.7959,4.5403,0;2.5985,2.5123,0;4.3408,-.4978,0;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;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;3.0251,5.2629,0;.8679,2.0135,0;4.3189,6.0208,0;4.3337,3.0157,0;4.9567,-1.4308,0;5.4568,-.5648,0;5.6398,-1.2479,0;8.0428,4.9751,0;7.5489,4.1055,0;8.2306,4.2934,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;6.6794,4.5994,0;7.1732,5.4689,0;
Duplicates	CHEMBL5185950
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185950.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185950.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185950.sdf