CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196603_p7 (2539413)

Formula C₂₆H₂₉FN₅O₄

MW 494.55

InChIKey DWJMXSDTTGHUTQ-CNXZJEBRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 3.9025

PSA 90.25

MR 140.927

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.58538

PM7_Total_Energy_ev -6155.30875

PM7_Electronic_Energy_ev -58895.63211

PM7_Dipole_Debye 5.32854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.173

PM7_LUMO_Energy_ev -3.799

PM7_COSMO_Area_square_ang 462.71

PM7_COSMO_Volue_cubic_ang 580.9

PM7_Electron_Affinity_ev 3.799

PM7_Ionization_Energy_ev 11.173

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -7.486

PM7_Electronigativity_ev 7.486

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 7.599701112015189

OPENEYE_Name 4-ethyl-6-[[4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-8-(morpholin-4-ium-4-ylmethyl)-1,4-benzoxazin-3-one

SMILES c1cc(cc(c1c2ccnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)C[NH+]5CCOCC5)OC)F

Canonical_SMILES CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1ccc(cc1OC)F)cc2C[NH+]1CCOCC1

InChI 1/C26H28FN5O4/c1-3-32-22-14-19(12-17(25(22)36-16-24(32)33)15-31-8-10-35-11-9-31)29-26-28-7-6-21(30-26)20-5-4-18(27)13-23(20)34-2/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,28,29,30)/p+1/fC26H29FN5O4/h29,31H/q+1

InChI_3D 1S/C26H28FN5O4/c1-3-32-22-14-19(12-17(25(22)36-16-24(32)33)15-31-8-10-35-11-9-31)29-26-28-7-6-21(30-26)20-5-4-18(27)13-23(20)34-2/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,28,29,30)/p+1

AuxInfo 1/1/N:23,24,26,2,1,3,7,19,20,21,22,4,6,5,25,18,9,14,11,8,15,10,13,17,12,16,36,27,31,28,30,29,32,35,34,33/E:(8,9)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1;d4;s5;s4d5;s9d10;s6d8;s2d6;s3s8;;;s17;;;s19;s20;;;s9;s23;s7d16;d15s16;s10s17s26;s19s20s25;s11s16;d17;s12s18;s21s22;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s30;/rC:-1.7277,2.9977,0;-1.7262,4.0029,0;-3.4654,1.005,0;0,1.0056,0;.8679,-.4977,0;-3.4612,4.0053,0;-3.4668,-.0001,0;-2.5959,2.5014,0;.8679,1.5135,0;1.7371,0,0;;1.7358,1.0056,0;-3.4627,3.0001,0;-2.593,4.5118,0;-2.5973,1.5014,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;.5222,5.2019,0;1.8524,4.0879,0;1.1676,5.9725,0;2.4978,4.8586,0;2.6036,-2.4989,0;-5.1947,3.0001,0;.8679,2.5135,0;2.6037,-1.4989,0;-2.6002,-.5088,0;-1.7306,1.0026,0;2.6038,-.4989,0;.8679,4.2635,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;2.1587,5.8048,0;-4.3287,2.5001,0;-2.5916,5.5118,0;-1.2954,2.7464,0;-1.2921,4.251,0;-3.8977,1.2563,0;-.4337,1.2543,0;.8677,-.9977,0;-3.8946,4.2547,0;-3.9009,-.2482,0;3.6445,1.4777,0;3.966,.9214,0;.09,4.9506,0;.2001,5.5843,0;2.2854,3.8379,0;1.6809,3.6183,0;.7339,6.2213,0;1.3363,6.4432,0;2.9315,5.1073,0;2.8188,4.4753,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-4.9447,3.4331,0;-5.4447,2.5671,0;-5.6277,3.2501,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;-.8646,-1.0013,0;.3757,4.1757,0;

Duplicates CHEMBL5196603_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196603_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196603_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196603_p7.sdf

Formula	C₂₆H₂₉FN₅O₄
MW	494.55
InChIKey	DWJMXSDTTGHUTQ-CNXZJEBRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	3.9025
PSA	90.25
MR	140.927
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.58538
PM7_Total_Energy_ev	-6155.30875
PM7_Electronic_Energy_ev	-58895.63211
PM7_Dipole_Debye	5.32854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.173
PM7_LUMO_Energy_ev	-3.799
PM7_COSMO_Area_square_ang	462.71
PM7_COSMO_Volue_cubic_ang	580.9
PM7_Electron_Affinity_ev	3.799
PM7_Ionization_Energy_ev	11.173
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-7.486
PM7_Electronigativity_ev	7.486
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	7.599701112015189
OPENEYE_Name	4-ethyl-6-[[4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-8-(morpholin-4-ium-4-ylmethyl)-1,4-benzoxazin-3-one
SMILES	c1cc(cc(c1c2ccnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)C[NH+]5CCOCC5)OC)F
Canonical_SMILES	CCN1C(=O)COc2c1cc(Nc1nccc(n1)c1ccc(cc1OC)F)cc2C[NH+]1CCOCC1
InChI	1/C26H28FN5O4/c1-3-32-22-14-19(12-17(25(22)36-16-24(32)33)15-31-8-10-35-11-9-31)29-26-28-7-6-21(30-26)20-5-4-18(27)13-23(20)34-2/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,28,29,30)/p+1/fC26H29FN5O4/h29,31H/q+1
InChI_3D	1S/C26H28FN5O4/c1-3-32-22-14-19(12-17(25(22)36-16-24(32)33)15-31-8-10-35-11-9-31)29-26-28-7-6-21(30-26)20-5-4-18(27)13-23(20)34-2/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,28,29,30)/p+1
AuxInfo	1/1/N:23,24,26,2,1,3,7,19,20,21,22,4,6,5,25,18,9,14,11,8,15,10,13,17,12,16,36,27,31,28,30,29,32,35,34,33/E:(8,9)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s1;d4;s5;s4d5;s9d10;s6d8;s2d6;s3s8;;;s17;;;s19;s20;;;s9;s23;s7d16;d15s16;s10s17s26;s19s20s25;s11s16;d17;s12s18;s21s22;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;s30;/rC:-1.7277,2.9977,0;-1.7262,4.0029,0;-3.4654,1.005,0;0,1.0056,0;.8679,-.4977,0;-3.4612,4.0053,0;-3.4668,-.0001,0;-2.5959,2.5014,0;.8679,1.5135,0;1.7371,0,0;;1.7358,1.0056,0;-3.4627,3.0001,0;-2.593,4.5118,0;-2.5973,1.5014,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;.5222,5.2019,0;1.8524,4.0879,0;1.1676,5.9725,0;2.4978,4.8586,0;2.6036,-2.4989,0;-5.1947,3.0001,0;.8679,2.5135,0;2.6037,-1.4989,0;-2.6002,-.5088,0;-1.7306,1.0026,0;2.6038,-.4989,0;.8679,4.2635,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;2.1587,5.8048,0;-4.3287,2.5001,0;-2.5916,5.5118,0;-1.2954,2.7464,0;-1.2921,4.251,0;-3.8977,1.2563,0;-.4337,1.2543,0;.8677,-.9977,0;-3.8946,4.2547,0;-3.9009,-.2482,0;3.6445,1.4777,0;3.966,.9214,0;.09,4.9506,0;.2001,5.5843,0;2.2854,3.8379,0;1.6809,3.6183,0;.7339,6.2213,0;1.3363,6.4432,0;2.9315,5.1073,0;2.8188,4.4753,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-4.9447,3.4331,0;-5.4447,2.5671,0;-5.6277,3.2501,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;-.8646,-1.0013,0;.3757,4.1757,0;
Duplicates	CHEMBL5196603_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196603_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196603_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196603_p7.sdf