CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04727 (5057)

Formula C₂₇H₁₉F₄N₅O₃

MW 537.48

InChIKey FGZIONRFHVNRJB-PXCXYMGWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.2

logP 7.6767

PSA 115.3

MR 137.254

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.23533

PM7_Total_Energy_ev -7251.52681

PM7_Electronic_Energy_ev -58355.83963

PM7_Dipole_Debye 8.45014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 501.5

PM7_COSMO_Volue_cubic_ang 574.06

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 3.2602223169234965

OPENEYE_Name 1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

SMILES c1cc(ccc1c2c3c(ncnc3oc2c4ccc(cc4)OC)N)NC(=O)Nc5cc(ccc5F)C(F)(F)F

Canonical_SMILES COc1ccc(cc1)c1oc2c(c1c1ccc(cc1)NC(=O)Nc1cc(ccc1F)C(F)(F)F)c(N)ncn2

InChI 1/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)/f/h35-36H,32H2

InChI_3D 1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)

AuxInfo 1/1/N:26,1,2,3,4,5,6,7,8,9,10,11,12,14,15,17,18,20,21,19,16,13,22,23,24,25,27,36,37,38,39,30,28,29,31,32,33,35,34/E:(2,3)(4,5)(7,8)(9,10)(29,30,31)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;;;s1d2;s3d4;s13s14;s5d11;s6d7;s11;s8d9;s10d19;s15d16;d13;s13;;;s17;d12s23;s12d24;s23;s18s25;s19s25;d25;s22s24;s20s26;s21;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s30;s30;s31;s32;/rC:4.2133,-2.182,0;2.5632,-2.7181,0;4.7832,1.3699,0;4.7834,-.3651,0;1.8001,-8.7733,0;4.5238,-3.138,0;2.8737,-3.6741,0;5.7884,1.3699,0;5.7886,-.3651,0;1.4867,-7.8182,0;3.4487,-8.2324,0;0,1.0058,0;1.736,-.0012,0;3.2345,-1.9769,0;4.2858,.5024,0;2.6938,-.3125,0;2.7795,-8.9755,0;3.8557,-3.8889,0;3.1353,-7.2773,0;6.2962,.5025,0;2.1527,-7.0653,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;3.4955,-5.5831,0;7.7962,1.3686,0;3.0913,-9.9257,0;;.868,1.5138,0;.8675,-1.4978,0;4.1646,-4.84,0;3.8044,-6.5342,0;2.5173,-5.3751,0;2.6938,1.3169,0;7.2962,.5025,0;1.8409,-6.1152,0;4.0414,-9.6139,0;2.1411,-10.2375,0;3.4031,-10.8759,0;4.5473,-1.81,0;2.0742,-2.6134,0;4.5326,1.8025,0;4.5327,-.7978,0;1.4672,-9.1463,0;5.0132,-3.2406,0;2.5381,-4.0447,0;6.0371,1.8037,0;6.0373,-.7988,0;.9971,-7.7171,0;3.9379,-8.3356,0;-.4337,1.2545,0;7.3631,1.6186,0;8.0461,1.8016,0;8.2292,1.1186,0;.4343,-1.7476,0;1.3004,-1.748,0;4.6537,-4.944,0;4.2935,-6.6381,0;

Duplicates DB04727

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04727.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04727.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04727.sdf

Formula	C₂₇H₁₉F₄N₅O₃
MW	537.48
InChIKey	FGZIONRFHVNRJB-PXCXYMGWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.2
logP	7.6767
PSA	115.3
MR	137.254
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.23533
PM7_Total_Energy_ev	-7251.52681
PM7_Electronic_Energy_ev	-58355.83963
PM7_Dipole_Debye	8.45014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	501.5
PM7_COSMO_Volue_cubic_ang	574.06
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	3.2602223169234965
OPENEYE_Name	1-[4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILES	c1cc(ccc1c2c3c(ncnc3oc2c4ccc(cc4)OC)N)NC(=O)Nc5cc(ccc5F)C(F)(F)F
Canonical_SMILES	COc1ccc(cc1)c1oc2c(c1c1ccc(cc1)NC(=O)Nc1cc(ccc1F)C(F)(F)F)c(N)ncn2
InChI	1/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)/f/h35-36H,32H2
InChI_3D	1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)
AuxInfo	1/1/N:26,1,2,3,4,5,6,7,8,9,10,11,12,14,15,17,18,20,21,19,16,13,22,23,24,25,27,36,37,38,39,30,28,29,31,32,33,35,34/E:(2,3)(4,5)(7,8)(9,10)(29,30,31)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;;;s1d2;s3d4;s13s14;s5d11;s6d7;s11;s8d9;s10d19;s15d16;d13;s13;;;s17;d12s23;s12d24;s23;s18s25;s19s25;d25;s22s24;s20s26;s21;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s30;s30;s31;s32;/rC:4.2133,-2.182,0;2.5632,-2.7181,0;4.7832,1.3699,0;4.7834,-.3651,0;1.8001,-8.7733,0;4.5238,-3.138,0;2.8737,-3.6741,0;5.7884,1.3699,0;5.7886,-.3651,0;1.4867,-7.8182,0;3.4487,-8.2324,0;0,1.0058,0;1.736,-.0012,0;3.2345,-1.9769,0;4.2858,.5024,0;2.6938,-.3125,0;2.7795,-8.9755,0;3.8557,-3.8889,0;3.1353,-7.2773,0;6.2962,.5025,0;2.1527,-7.0653,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;3.4955,-5.5831,0;7.7962,1.3686,0;3.0913,-9.9257,0;;.868,1.5138,0;.8675,-1.4978,0;4.1646,-4.84,0;3.8044,-6.5342,0;2.5173,-5.3751,0;2.6938,1.3169,0;7.2962,.5025,0;1.8409,-6.1152,0;4.0414,-9.6139,0;2.1411,-10.2375,0;3.4031,-10.8759,0;4.5473,-1.81,0;2.0742,-2.6134,0;4.5326,1.8025,0;4.5327,-.7978,0;1.4672,-9.1463,0;5.0132,-3.2406,0;2.5381,-4.0447,0;6.0371,1.8037,0;6.0373,-.7988,0;.9971,-7.7171,0;3.9379,-8.3356,0;-.4337,1.2545,0;7.3631,1.6186,0;8.0461,1.8016,0;8.2292,1.1186,0;.4343,-1.7476,0;1.3004,-1.748,0;4.6537,-4.944,0;4.2935,-6.6381,0;
Duplicates	DB04727
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04727.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04727.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04727.sdf