CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199972 (2542967)

Formula C₂₆H₂₃ClN₄O₇

MW 538.94

InChIKey CCJDAJDMXOTKLL-LKHHGCNMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.45

logP 2.9628

PSA 140.89

MR 142.676

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.19794

PM7_Total_Energy_ev -6582.71127

PM7_Electronic_Energy_ev -59703.68792

PM7_Dipole_Debye 5.57097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 505.58

PM7_COSMO_Volue_cubic_ang 588.15

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 2.8912850302095383

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

SMILES c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)Nc3cc(c(cc3OC)OC)Cl)CC(=O)Nc4ccccc4O

Canonical_SMILES COc1cc(OC)c(cc1NC(=O)Cn1c(=O)n(CC(=O)Nc2ccccc2O)c(=O)c2c1cccc2)Cl

InChI 1/C26H23ClN4O7/c1-37-21-12-22(38-2)18(11-16(21)27)29-23(33)13-30-19-9-5-3-7-15(19)25(35)31(26(30)36)14-24(34)28-17-8-4-6-10-20(17)32/h3-12,32H,13-14H2,1-2H3,(H,28,34)(H,29,33)/f/h28-29H

InChI_3D 1S/C26H23ClN4O7/c1-37-21-12-22(38-2)18(11-16(21)27)29-23(33)13-30-19-9-5-3-7-15(19)25(35)31(26(30)36)14-24(34)28-17-8-4-6-10-20(17)32/h3-12,32H,13-14H2,1-2H3,(H,28,34)(H,29,33)

AuxInfo 1/1/N:24,23,1,3,2,4,5,7,6,8,9,10,25,26,11,18,13,14,12,15,17,16,21,22,19,20,38,29,30,27,28,35,33,34,31,32,37,36/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5;d6s11;d7;d9;d8s13;d10s14;s10;s9d17;s11;;;;;;s21;s22;s12s20s25;s19s20s26;s13s22;s14s21;d19;d20;d21;d22;s15;s16s23;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;s35;/rC:;0,1.0056,0;8.6739,-.9929,0;8.6797,-1.9929,0;.8679,-.4977,0;.8679,1.5135,0;7.8079,-.4929,0;7.8106,-2.498,0;2.5921,6.2662,0;.8499,7.2589,0;1.7371,0,0;1.7358,1.0056,0;6.9388,-.998,0;1.7236,5.7599,0;6.9358,-2.0031,0;.857,6.2589,0;1.7183,7.7651,0;2.5938,7.2713,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;5.2068,-.9978,0;-.0028,4.7553,0;.8416,9.2589,0;2.5985,2.5123,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;6.0728,-.4979,0;1.7284,4.0099,0;2.6037,-1.4989,0;4.3394,1.5082,0;3.4604,4.0146,0;5.2067,-1.9978,0;6.0712,-2.5056,0;-.007,5.7553,0;1.7112,8.7651,0;3.4577,7.7749,0;-.4326,-.2506,0;-.4337,1.2543,0;9.1062,-.7416,0;9.1138,-2.241,0;.8677,-.9977,0;.8679,2.0135,0;7.8072,.0071,0;7.8136,-2.998,0;3.0254,6.0167,0;.4155,7.5064,0;.4972,4.7573,0;-.5028,4.7532,0;-.0007,4.2553,0;.5947,8.8241,0;1.0886,9.6937,0;.4069,9.5058,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;6.0729,.0021,0;1.2961,3.7588,0;6.0726,-3.0056,0;

Duplicates CHEMBL5199972

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199972.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199972.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199972.sdf

Formula	C₂₆H₂₃ClN₄O₇
MW	538.94
InChIKey	CCJDAJDMXOTKLL-LKHHGCNMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.45
logP	2.9628
PSA	140.89
MR	142.676
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.19794
PM7_Total_Energy_ev	-6582.71127
PM7_Electronic_Energy_ev	-59703.68792
PM7_Dipole_Debye	5.57097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	505.58
PM7_COSMO_Volue_cubic_ang	588.15
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	2.8912850302095383
OPENEYE_Name	~{N}-(5-chloro-2,4-dimethoxy-phenyl)-2-[3-[2-(2-hydroxyanilino)-2-oxo-ethyl]-2,4-dioxo-quinazolin-1-yl]acetamide
SMILES	c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)Nc3cc(c(cc3OC)OC)Cl)CC(=O)Nc4ccccc4O
Canonical_SMILES	COc1cc(OC)c(cc1NC(=O)Cn1c(=O)n(CC(=O)Nc2ccccc2O)c(=O)c2c1cccc2)Cl
InChI	1/C26H23ClN4O7/c1-37-21-12-22(38-2)18(11-16(21)27)29-23(33)13-30-19-9-5-3-7-15(19)25(35)31(26(30)36)14-24(34)28-17-8-4-6-10-20(17)32/h3-12,32H,13-14H2,1-2H3,(H,28,34)(H,29,33)/f/h28-29H
InChI_3D	1S/C26H23ClN4O7/c1-37-21-12-22(38-2)18(11-16(21)27)29-23(33)13-30-19-9-5-3-7-15(19)25(35)31(26(30)36)14-24(34)28-17-8-4-6-10-20(17)32/h3-12,32H,13-14H2,1-2H3,(H,28,34)(H,29,33)
AuxInfo	1/1/N:24,23,1,3,2,4,5,7,6,8,9,10,25,26,11,18,13,14,12,15,17,16,21,22,19,20,38,29,30,27,28,35,33,34,31,32,37,36/F:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5;d6s11;d7;d9;d8s13;d10s14;s10;s9d17;s11;;;;;;s21;s22;s12s20s25;s19s20s26;s13s22;s14s21;d19;d20;d21;d22;s15;s16s23;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;s35;/rC:;0,1.0056,0;8.6739,-.9929,0;8.6797,-1.9929,0;.8679,-.4977,0;.8679,1.5135,0;7.8079,-.4929,0;7.8106,-2.498,0;2.5921,6.2662,0;.8499,7.2589,0;1.7371,0,0;1.7358,1.0056,0;6.9388,-.998,0;1.7236,5.7599,0;6.9358,-2.0031,0;.857,6.2589,0;1.7183,7.7651,0;2.5938,7.2713,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;5.2068,-.9978,0;-.0028,4.7553,0;.8416,9.2589,0;2.5985,2.5123,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;6.0728,-.4979,0;1.7284,4.0099,0;2.6037,-1.4989,0;4.3394,1.5082,0;3.4604,4.0146,0;5.2067,-1.9978,0;6.0712,-2.5056,0;-.007,5.7553,0;1.7112,8.7651,0;3.4577,7.7749,0;-.4326,-.2506,0;-.4337,1.2543,0;9.1062,-.7416,0;9.1138,-2.241,0;.8677,-.9977,0;.8679,2.0135,0;7.8072,.0071,0;7.8136,-2.998,0;3.0254,6.0167,0;.4155,7.5064,0;.4972,4.7573,0;-.5028,4.7532,0;-.0007,4.2553,0;.5947,8.8241,0;1.0886,9.6937,0;.4069,9.5058,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;6.0729,.0021,0;1.2961,3.7588,0;6.0726,-3.0056,0;
Duplicates	CHEMBL5199972
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199972.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199972.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199972.sdf