CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199083 (2542027)

Formula C₂₇H₂₆ClN₅O₆

MW 551.99

InChIKey IYUAPGFCPSXGDT-PUXXYCQMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.29

logP 2.6903

PSA 133.55

MR 146.524

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.23848

PM7_Total_Energy_ev -6636.98065

PM7_Electronic_Energy_ev -64241.48831

PM7_Dipole_Debye 4.48651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 500.62

PM7_COSMO_Volue_cubic_ang 627.23

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 2.955831518194861

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

SMILES c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)Nc3cc(c(cc3OC)OC)Cl)CC(=O)NCCc4cccnc4

Canonical_SMILES COc1cc(OC)c(cc1NC(=O)Cn1c(=O)n(CC(=O)NCCc2cccnc2)c(=O)c2c1cccc2)Cl

InChI 1/C27H26ClN5O6/c1-38-22-13-23(39-2)20(12-19(22)28)31-25(35)16-32-21-8-4-3-7-18(21)26(36)33(27(32)37)15-24(34)30-11-9-17-6-5-10-29-14-17/h3-8,10,12-14H,9,11,15-16H2,1-2H3,(H,30,34)(H,31,35)/f/h30-31H

InChI_3D 1S/C27H26ClN5O6/c1-38-22-13-23(39-2)20(12-19(22)28)31-25(35)16-32-21-8-4-3-7-18(21)26(36)33(27(32)37)15-24(34)30-11-9-17-6-5-10-29-14-17/h3-8,10,12-14H,9,11,15-16H2,1-2H3,(H,30,34)(H,31,35)

AuxInfo 1/1/N:23,22,1,2,3,5,4,6,24,9,27,7,8,10,26,25,12,11,17,14,13,16,15,21,20,18,19,39,28,32,31,29,30,36,35,33,34,38,37/F:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;;d4;s5d10;d6s11;d7;d8s14;s8;s7d16;s11;;;;;;s12;s20;s21;s24;d9s10;s13s19s25;s18s19s26;s14s20;s21s27;d18;d19;d20;d21;s15s22;s16s23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;/rC:;0,1.0056,0;10.4058,-1.9957,0;.8679,-.4977,0;9.5376,-1.4994,0;.8679,1.5135,0;2.5921,6.2662,0;.8499,7.2589,0;10.4072,-3.0009,0;8.6722,-3.0033,0;1.7371,0,0;8.6708,-1.9981,0;1.7358,1.0056,0;1.7236,5.7599,0;.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;7.8048,-1.498,0;2.5985,2.5123,0;4.3408,-.4978,0;6.9388,-.998,0;9.5404,-3.5098,0;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;-.007,5.7553,0;1.7112,8.7651,0;3.4577,7.7749,0;-.4326,-.2506,0;-.4337,1.2543,0;10.8381,-1.7445,0;.8677,-.9977,0;9.5369,-.9994,0;.8679,2.0135,0;3.0254,6.0167,0;.4155,7.5064,0;10.8413,-3.249,0;8.2388,-3.2526,0;.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;7.5548,-1.931,0;8.0548,-1.065,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;6.6888,-1.431,0;7.1889,-.565,0;1.2961,3.7588,0;6.0729,.0021,0;

Duplicates CHEMBL5199083

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199083.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199083.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199083.sdf

Formula	C₂₇H₂₆ClN₅O₆
MW	551.99
InChIKey	IYUAPGFCPSXGDT-PUXXYCQMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.29
logP	2.6903
PSA	133.55
MR	146.524
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.23848
PM7_Total_Energy_ev	-6636.98065
PM7_Electronic_Energy_ev	-64241.48831
PM7_Dipole_Debye	4.48651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	500.62
PM7_COSMO_Volue_cubic_ang	627.23
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	2.955831518194861
OPENEYE_Name	~{N}-(5-chloro-2,4-dimethoxy-phenyl)-2-[2,4-dioxo-3-[2-oxo-2-[2-(3-pyridyl)ethylamino]ethyl]quinazolin-1-yl]acetamide
SMILES	c1ccc2c(c1)c(=O)n(c(=O)n2CC(=O)Nc3cc(c(cc3OC)OC)Cl)CC(=O)NCCc4cccnc4
Canonical_SMILES	COc1cc(OC)c(cc1NC(=O)Cn1c(=O)n(CC(=O)NCCc2cccnc2)c(=O)c2c1cccc2)Cl
InChI	1/C27H26ClN5O6/c1-38-22-13-23(39-2)20(12-19(22)28)31-25(35)16-32-21-8-4-3-7-18(21)26(36)33(27(32)37)15-24(34)30-11-9-17-6-5-10-29-14-17/h3-8,10,12-14H,9,11,15-16H2,1-2H3,(H,30,34)(H,31,35)/f/h30-31H
InChI_3D	1S/C27H26ClN5O6/c1-38-22-13-23(39-2)20(12-19(22)28)31-25(35)16-32-21-8-4-3-7-18(21)26(36)33(27(32)37)15-24(34)30-11-9-17-6-5-10-29-14-17/h3-8,10,12-14H,9,11,15-16H2,1-2H3,(H,30,34)(H,31,35)
AuxInfo	1/1/N:23,22,1,2,3,5,4,6,24,9,27,7,8,10,26,25,12,11,17,14,13,16,15,21,20,18,19,39,28,32,31,29,30,36,35,33,34,38,37/F:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;;d4;s5d10;d6s11;d7;d8s14;s8;s7d16;s11;;;;;;s12;s20;s21;s24;d9s10;s13s19s25;s18s19s26;s14s20;s21s27;d18;d19;d20;d21;s15s22;s16s23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;/rC:;0,1.0056,0;10.4058,-1.9957,0;.8679,-.4977,0;9.5376,-1.4994,0;.8679,1.5135,0;2.5921,6.2662,0;.8499,7.2589,0;10.4072,-3.0009,0;8.6722,-3.0033,0;1.7371,0,0;8.6708,-1.9981,0;1.7358,1.0056,0;1.7236,5.7599,0;.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;7.8048,-1.498,0;2.5985,2.5123,0;4.3408,-.4978,0;6.9388,-.998,0;9.5404,-3.5098,0;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;-.007,5.7553,0;1.7112,8.7651,0;3.4577,7.7749,0;-.4326,-.2506,0;-.4337,1.2543,0;10.8381,-1.7445,0;.8677,-.9977,0;9.5369,-.9994,0;.8679,2.0135,0;3.0254,6.0167,0;.4155,7.5064,0;10.8413,-3.249,0;8.2388,-3.2526,0;.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;7.5548,-1.931,0;8.0548,-1.065,0;3.0985,2.5137,0;2.0985,2.5109,0;4.0908,-.9308,0;4.5908,-.0648,0;6.6888,-1.431,0;7.1889,-.565,0;1.2961,3.7588,0;6.0729,.0021,0;
Duplicates	CHEMBL5199083
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199083.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199083.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199083.sdf