CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185390_p7 (2527174)

Formula C₂₇H₃₀F₂N₅O₄

MW 526.56

InChIKey WMUYOUUBRWWBTA-WBWZAVPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 1

XLogP3 0

XLogP 2.09

logP 4.4301

PSA 90.25

MR 145.692

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.79591

PM7_Total_Energy_ev -6757.27699

PM7_Electronic_Energy_ev -65328.6007

PM7_Dipole_Debye 7.26807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.226

PM7_LUMO_Energy_ev -3.787

PM7_COSMO_Area_square_ang 479.92

PM7_COSMO_Volue_cubic_ang 613.44

PM7_Electron_Affinity_ev 3.787

PM7_Ionization_Energy_ev 11.226

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -7.5065

PM7_Electronigativity_ev 7.5065

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 7.574612481516333

OPENEYE_Name 4-ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-8-[[(3~{R},4~{R})-3-methylmorpholin-4-ium-4-yl]methyl]-1,4-benzoxazin-3-one

SMILES c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)C[NH+]5CCOCC5C)F)OC)F

Canonical_SMILES CCN1C(=O)COc2c1cc(Nc1ncc(c(n1)c1ccc(cc1OC)F)F)cc2C[N@@H+]1CCOC[C@H]1C

InChI 1/C27H29F2N5O4/c1-4-34-22-11-19(9-17(26(22)38-15-24(34)35)13-33-7-8-37-14-16(33)2)31-27-30-12-21(29)25(32-27)20-6-5-18(28)10-23(20)36-3/h5-6,9-12,16H,4,7-8,13-15H2,1-3H3,(H,30,31,32)/p+1/fC27H30F2N5O4/h31,33H/q+1

InChI_3D 1S/C27H29F2N5O4/c1-4-34-22-11-19(9-17(26(22)38-15-24(34)35)13-33-7-8-37-14-16(33)2)31-27-30-12-21(29)25(32-27)20-6-5-18(28)10-23(20)36-3/h5-6,9-12,16H,4,7-8,13-15H2,1-3H3,(H,30,31,32)/p+1/t16-/m1/s1

AuxInfo 1/1/N:24,23,25,27,2,1,19,20,3,5,4,6,26,21,18,22,8,13,10,7,14,9,12,17,15,11,16,37,38,28,32,29,31,30,33,36,35,34/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;s19;;s21;s22;;;s8;s24;s6d16;d15s16;s9s17s27;s19s22s26;s10s16;d17;s11s18;s20s21;s12s25;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;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;1.2136,5.2019,0;.5682,5.9725,0;-.762,4.8586,0;-.1166,4.0879,0;-1.6321,3.2129,0;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;.8679,4.2635,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;-.4229,5.8048,0;-5.2006,.9847,0;-6.9315,-2.0306,0;-4.3431,1.4847,0;-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;1.6459,4.9506,0;1.5357,5.5843,0;1.0019,6.2213,0;.3995,6.4432,0;-1.1957,5.1073,0;-1.083,4.4753,0;.0549,3.6183,0;-1.8821,3.646,0;-1.3821,2.7799,0;-2.0652,2.9629,0;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;1.3601,4.1757,0;

Duplicates CHEMBL5185390_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185390_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185390_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185390_p7.sdf

Formula	C₂₇H₃₀F₂N₅O₄
MW	526.56
InChIKey	WMUYOUUBRWWBTA-WBWZAVPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	1
XLogP3	0
XLogP	2.09
logP	4.4301
PSA	90.25
MR	145.692
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.79591
PM7_Total_Energy_ev	-6757.27699
PM7_Electronic_Energy_ev	-65328.6007
PM7_Dipole_Debye	7.26807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.226
PM7_LUMO_Energy_ev	-3.787
PM7_COSMO_Area_square_ang	479.92
PM7_COSMO_Volue_cubic_ang	613.44
PM7_Electron_Affinity_ev	3.787
PM7_Ionization_Energy_ev	11.226
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-7.5065
PM7_Electronigativity_ev	7.5065
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	7.574612481516333
OPENEYE_Name	4-ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-8-[[(3~{R},4~{R})-3-methylmorpholin-4-ium-4-yl]methyl]-1,4-benzoxazin-3-one
SMILES	c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)C[NH+]5CCOCC5C)F)OC)F
Canonical_SMILES	CCN1C(=O)COc2c1cc(Nc1ncc(c(n1)c1ccc(cc1OC)F)F)cc2C[N@@H+]1CCOC[C@H]1C
InChI	1/C27H29F2N5O4/c1-4-34-22-11-19(9-17(26(22)38-15-24(34)35)13-33-7-8-37-14-16(33)2)31-27-30-12-21(29)25(32-27)20-6-5-18(28)10-23(20)36-3/h5-6,9-12,16H,4,7-8,13-15H2,1-3H3,(H,30,31,32)/p+1/fC27H30F2N5O4/h31,33H/q+1
InChI_3D	1S/C27H29F2N5O4/c1-4-34-22-11-19(9-17(26(22)38-15-24(34)35)13-33-7-8-37-14-16(33)2)31-27-30-12-21(29)25(32-27)20-6-5-18(28)10-23(20)36-3/h5-6,9-12,16H,4,7-8,13-15H2,1-3H3,(H,30,31,32)/p+1/t16-/m1/s1
AuxInfo	1/1/N:24,23,25,27,2,1,19,20,3,5,4,6,26,21,18,22,8,13,10,7,14,9,12,17,15,11,16,37,38,28,32,29,31,30,33,36,35,34/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;s19;;s21;s22;;;s8;s24;s6d16;d15s16;s9s17s27;s19s22s26;s10s16;d17;s11s18;s20s21;s12s25;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;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;1.2136,5.2019,0;.5682,5.9725,0;-.762,4.8586,0;-.1166,4.0879,0;-1.6321,3.2129,0;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;.8679,4.2635,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;-.4229,5.8048,0;-5.2006,.9847,0;-6.9315,-2.0306,0;-4.3431,1.4847,0;-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;1.6459,4.9506,0;1.5357,5.5843,0;1.0019,6.2213,0;.3995,6.4432,0;-1.1957,5.1073,0;-1.083,4.4753,0;.0549,3.6183,0;-1.8821,3.646,0;-1.3821,2.7799,0;-2.0652,2.9629,0;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;1.3601,4.1757,0;
Duplicates	CHEMBL5185390_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185390_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185390_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185390_p7.sdf