CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190233 (2532416)

Formula C₂₆H₂₇F₂N₅O₅S

MW 559.59

InChIKey HYUQNQCYEGRHIU-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.81

logP 4.3064

PSA 122.34

MR 147.802

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.10676

PM7_Total_Energy_ev -7071.92096

PM7_Electronic_Energy_ev -66960.20772

PM7_Dipole_Debye 5.4145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -1.099

PM7_COSMO_Area_square_ang 491.21

PM7_COSMO_Volue_cubic_ang 623.73

PM7_Electron_Affinity_ev 1.099

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.48

PM7_Global_Hardness_ev 3.74

PM7_Global_Softness_ev 0.26737967914438504

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -0.935

PM7_Electrophilicity_ev 3.1304707219251338

OPENEYE_Name 8-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one

SMILES c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)CN5CCS(=O)(=O)CC5)F)OC)F

Canonical_SMILES CCN1C(=O)COc2c1cc(Nc1ncc(c(n1)c1ccc(cc1OC)F)F)cc2CN1CCS(=O)(=O)CC1

InChI 1/C26H27F2N5O5S/c1-3-33-21-12-18(10-16(25(21)38-15-23(33)34)14-32-6-8-39(35,36)9-7-32)30-26-29-13-20(28)24(31-26)19-5-4-17(27)11-22(19)37-2/h4-5,10-13H,3,6-9,14-15H2,1-2H3,(H,29,30,31)/f/h30H

InChI_3D 1S/C26H27F2N5O5S/c1-3-33-21-12-18(10-16(25(21)38-15-23(33)34)14-32-6-8-39(35,36)9-7-32)30-26-29-13-20(28)24(31-26)19-5-4-17(27)11-22(19)37-2/h4-5,10-13H,3,6-9,14-15H2,1-2H3,(H,29,30,31)

AuxInfo 1/1/N:23,24,26,2,1,19,20,21,22,3,5,4,6,25,18,8,13,10,7,14,9,12,17,15,11,16,37,38,27,31,28,30,29,32,33,34,36,35,39/E:(6,7)(8,9)(35,36)/F:m/E:m/CRV:39.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;;s19;s20;;;s8;s23;s6d16;d15s16;s9s17s26;s19s20s25;s10s16;d17;;;s11s18;s12s24;s13;s14;s21s22d33d34;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;/rC:-4.3237,-1.514,0;-5.192,-2.0204,0;0,1.0056,0;.8679,-.4977,0;-6.0661,-.5216,0;-2.606,1.4961,0;-4.3309,-.514,0;.8679,1.5135,0;1.7371,0,0;;1.7358,1.0056,0;-5.1977,-.0153,0;-6.0676,-1.5268,0;-3.4742,.9897,0;-3.4671,-.0102,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;.0004,4.011,0;1.7354,4.011,0;.0004,5.0162,0;1.7354,5.0162,0;2.6036,-2.4989,0;-6.0681,1.4822,0;.8679,2.5135,0;2.6037,-1.4989,0;-1.7306,1.0024,0;-2.6003,-.5089,0;2.6038,-.4989,0;.8679,3.5135,0;-.8653,-.5013,0;4.3408,-.4978,0;.2236,6.2887,0;1.5122,6.2887,0;2.6012,1.5123,0;-5.2006,.9847,0;-6.9315,-2.0306,0;-4.3431,1.4847,0;.8679,5.5239,0;-3.8892,-1.7615,0;-5.1884,-2.5204,0;-.4337,1.2543,0;.8677,-.9977,0;-6.4994,-.2722,0;-2.6096,1.996,0;3.6445,1.4777,0;3.966,.9214,0;-.1697,3.5408,0;-.4921,4.0973,0;2.2279,4.0973,0;1.9055,3.5408,0;-.4918,4.9284,0;-.1725,5.4854,0;1.9083,5.4854,0;2.2276,4.9284,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-6.3168,1.0485,0;-5.8194,1.916,0;-6.5018,1.731,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;-.8646,-1.0013,0;

Duplicates CHEMBL5190233

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190233.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190233.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190233.sdf

Formula	C₂₆H₂₇F₂N₅O₅S
MW	559.59
InChIKey	HYUQNQCYEGRHIU-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.81
logP	4.3064
PSA	122.34
MR	147.802
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.10676
PM7_Total_Energy_ev	-7071.92096
PM7_Electronic_Energy_ev	-66960.20772
PM7_Dipole_Debye	5.4145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-1.099
PM7_COSMO_Area_square_ang	491.21
PM7_COSMO_Volue_cubic_ang	623.73
PM7_Electron_Affinity_ev	1.099
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.48
PM7_Global_Hardness_ev	3.74
PM7_Global_Softness_ev	0.26737967914438504
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-0.935
PM7_Electrophilicity_ev	3.1304707219251338
OPENEYE_Name	8-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one
SMILES	c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)CN5CCS(=O)(=O)CC5)F)OC)F
Canonical_SMILES	CCN1C(=O)COc2c1cc(Nc1ncc(c(n1)c1ccc(cc1OC)F)F)cc2CN1CCS(=O)(=O)CC1
InChI	1/C26H27F2N5O5S/c1-3-33-21-12-18(10-16(25(21)38-15-23(33)34)14-32-6-8-39(35,36)9-7-32)30-26-29-13-20(28)24(31-26)19-5-4-17(27)11-22(19)37-2/h4-5,10-13H,3,6-9,14-15H2,1-2H3,(H,29,30,31)/f/h30H
InChI_3D	1S/C26H27F2N5O5S/c1-3-33-21-12-18(10-16(25(21)38-15-23(33)34)14-32-6-8-39(35,36)9-7-32)30-26-29-13-20(28)24(31-26)19-5-4-17(27)11-22(19)37-2/h4-5,10-13H,3,6-9,14-15H2,1-2H3,(H,29,30,31)
AuxInfo	1/1/N:23,24,26,2,1,19,20,21,22,3,5,4,6,25,18,8,13,10,7,14,9,12,17,15,11,16,37,38,27,31,28,30,29,32,33,34,36,35,39/E:(6,7)(8,9)(35,36)/F:m/E:m/CRV:39.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;;s19;s20;;;s8;s23;s6d16;d15s16;s9s17s26;s19s20s25;s10s16;d17;;;s11s18;s12s24;s13;s14;s21s22d33d34;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s31;/rC:-4.3237,-1.514,0;-5.192,-2.0204,0;0,1.0056,0;.8679,-.4977,0;-6.0661,-.5216,0;-2.606,1.4961,0;-4.3309,-.514,0;.8679,1.5135,0;1.7371,0,0;;1.7358,1.0056,0;-5.1977,-.0153,0;-6.0676,-1.5268,0;-3.4742,.9897,0;-3.4671,-.0102,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;.0004,4.011,0;1.7354,4.011,0;.0004,5.0162,0;1.7354,5.0162,0;2.6036,-2.4989,0;-6.0681,1.4822,0;.8679,2.5135,0;2.6037,-1.4989,0;-1.7306,1.0024,0;-2.6003,-.5089,0;2.6038,-.4989,0;.8679,3.5135,0;-.8653,-.5013,0;4.3408,-.4978,0;.2236,6.2887,0;1.5122,6.2887,0;2.6012,1.5123,0;-5.2006,.9847,0;-6.9315,-2.0306,0;-4.3431,1.4847,0;.8679,5.5239,0;-3.8892,-1.7615,0;-5.1884,-2.5204,0;-.4337,1.2543,0;.8677,-.9977,0;-6.4994,-.2722,0;-2.6096,1.996,0;3.6445,1.4777,0;3.966,.9214,0;-.1697,3.5408,0;-.4921,4.0973,0;2.2279,4.0973,0;1.9055,3.5408,0;-.4918,4.9284,0;-.1725,5.4854,0;1.9083,5.4854,0;2.2276,4.9284,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-6.3168,1.0485,0;-5.8194,1.916,0;-6.5018,1.731,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5190233
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190233.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190233.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190233.sdf