CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199020 (2541968)

Formula C₂₇H₂₄ClN₃O₆

MW 521.96

InChIKey BVJNVFFXFHFQRV-PKRZOPRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 3.8185

PSA 108.63

MR 141.342

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.20136

PM7_Total_Energy_ev -6237.19002

PM7_Electronic_Energy_ev -55970.93664

PM7_Dipole_Debye 5.20563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 503.58

PM7_COSMO_Volue_cubic_ang 585.35

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 2.8480490411506194

OPENEYE_Name 2-[1-[2-(3-chloro-4-ethoxy-phenyl)-2-oxo-ethyl]-2,4-dioxo-quinazolin-3-yl]-~{N}-(2-methoxyphenyl)acetamide

SMILES c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)c3ccc(c(c3)Cl)OCC)CC(=O)Nc4ccccc4OC

Canonical_SMILES CCOc1ccc(cc1Cl)C(=O)Cn1c(=O)n(CC(=O)Nc2ccccc2OC)c(=O)c2c1cccc2

InChI 1/C27H24ClN3O6/c1-3-37-23-13-12-17(14-19(23)28)22(32)15-30-21-10-6-4-8-18(21)26(34)31(27(30)35)16-25(33)29-20-9-5-7-11-24(20)36-2/h4-14H,3,15-16H2,1-2H3,(H,29,33)/f/h29H

InChI_3D 1S/C27H24ClN3O6/c1-3-37-23-13-12-17(14-19(23)28)22(32)15-30-21-10-6-4-8-18(21)26(34)31(27(30)35)16-25(33)29-20-9-5-7-11-24(20)36-2/h4-14H,3,15-16H2,1-2H3,(H,29,33)

AuxInfo 1/1/N:23,24,27,1,3,2,4,5,8,7,9,6,10,11,25,26,13,12,18,15,14,21,17,16,22,19,20,37,30,28,29,33,34,31,32,35,36/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4;d6;;d5;s6d11;d7s12;d8;d9s15;s10;s11d17;s12;;s13;;;;s21;s22;s23;s14s20s25;s19s20s26;s15s22;d19;d20;d21;d22;s16s24;s17s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:;0,1.0056,0;8.6739,-.9929,0;8.6797,-1.9929,0;.8679,-.4977,0;3.4592,5.0147,0;.8679,1.5135,0;7.8079,-.4929,0;7.8106,-2.498,0;4.3217,5.5208,0;4.3331,3.5157,0;1.7371,0,0;3.4604,4.0146,0;1.7358,1.0056,0;6.9388,-.998,0;6.9358,-2.0031,0;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;6.0741,-3.5056,0;2.5985,2.5123,0;4.3408,-.4978,0;6.9263,5.0342,0;2.6012,1.5123,0;3.4748,.0023,0;6.0728,-.4979,0;2.6037,-1.4989,0;4.3394,1.5082,0;1.7284,4.0099,0;5.2067,-1.9978,0;6.0712,-2.5056,0;6.0567,5.528,0;6.0725,3.5203,0;-.4326,-.2506,0;-.4337,1.2543,0;9.1062,-.7416,0;9.1138,-2.241,0;.8677,-.9977,0;3.0251,5.2629,0;.8679,2.0135,0;7.8072,.0071,0;7.8136,-2.998,0;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;6.5741,-3.5041,0;5.5741,-3.507,0;6.0755,-4.0056,0;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;6.0729,.0021,0;

Duplicates CHEMBL5199020

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199020.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199020.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199020.sdf

Formula	C₂₇H₂₄ClN₃O₆
MW	521.96
InChIKey	BVJNVFFXFHFQRV-PKRZOPRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	3.8185
PSA	108.63
MR	141.342
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.20136
PM7_Total_Energy_ev	-6237.19002
PM7_Electronic_Energy_ev	-55970.93664
PM7_Dipole_Debye	5.20563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	503.58
PM7_COSMO_Volue_cubic_ang	585.35
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	2.8480490411506194
OPENEYE_Name	2-[1-[2-(3-chloro-4-ethoxy-phenyl)-2-oxo-ethyl]-2,4-dioxo-quinazolin-3-yl]-~{N}-(2-methoxyphenyl)acetamide
SMILES	c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)c3ccc(c(c3)Cl)OCC)CC(=O)Nc4ccccc4OC
Canonical_SMILES	CCOc1ccc(cc1Cl)C(=O)Cn1c(=O)n(CC(=O)Nc2ccccc2OC)c(=O)c2c1cccc2
InChI	1/C27H24ClN3O6/c1-3-37-23-13-12-17(14-19(23)28)22(32)15-30-21-10-6-4-8-18(21)26(34)31(27(30)35)16-25(33)29-20-9-5-7-11-24(20)36-2/h4-14H,3,15-16H2,1-2H3,(H,29,33)/f/h29H
InChI_3D	1S/C27H24ClN3O6/c1-3-37-23-13-12-17(14-19(23)28)22(32)15-30-21-10-6-4-8-18(21)26(34)31(27(30)35)16-25(33)29-20-9-5-7-11-24(20)36-2/h4-14H,3,15-16H2,1-2H3,(H,29,33)
AuxInfo	1/1/N:23,24,27,1,3,2,4,5,8,7,9,6,10,11,25,26,13,12,18,15,14,21,17,16,22,19,20,37,30,28,29,33,34,31,32,35,36/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4;d6;;d5;s6d11;d7s12;d8;d9s15;s10;s11d17;s12;;s13;;;;s21;s22;s23;s14s20s25;s19s20s26;s15s22;d19;d20;d21;d22;s16s24;s17s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:;0,1.0056,0;8.6739,-.9929,0;8.6797,-1.9929,0;.8679,-.4977,0;3.4592,5.0147,0;.8679,1.5135,0;7.8079,-.4929,0;7.8106,-2.498,0;4.3217,5.5208,0;4.3331,3.5157,0;1.7371,0,0;3.4604,4.0146,0;1.7358,1.0056,0;6.9388,-.998,0;6.9358,-2.0031,0;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;6.0741,-3.5056,0;2.5985,2.5123,0;4.3408,-.4978,0;6.9263,5.0342,0;2.6012,1.5123,0;3.4748,.0023,0;6.0728,-.4979,0;2.6037,-1.4989,0;4.3394,1.5082,0;1.7284,4.0099,0;5.2067,-1.9978,0;6.0712,-2.5056,0;6.0567,5.528,0;6.0725,3.5203,0;-.4326,-.2506,0;-.4337,1.2543,0;9.1062,-.7416,0;9.1138,-2.241,0;.8677,-.9977,0;3.0251,5.2629,0;.8679,2.0135,0;7.8072,.0071,0;7.8136,-2.998,0;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;6.5741,-3.5041,0;5.5741,-3.507,0;6.0755,-4.0056,0;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;6.0729,.0021,0;
Duplicates	CHEMBL5199020
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199020.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199020.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199020.sdf