CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187413 (2529322)

Formula C₂₆H₂₃FN₂O₅

MW 462.48

InChIKey QAONCYPREGPDAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 3.9505

PSA 85.83

MR 123.046

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.4128

PM7_Total_Energy_ev -5815.55613

PM7_Electronic_Energy_ev -46560.21367

PM7_Dipole_Debye 2.94602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 459.01

PM7_COSMO_Volue_cubic_ang 515.53

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 2.807807858596134

OPENEYE_Name (3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-fluoro-5-[4-(4-methoxyphenyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol

SMILES c1cc(ccc1c2ccc(cc2)OC)c3c(cc4c(n3)cc([nH]4)OC5COC6C5OCC6O)F

Canonical_SMILES COc1ccc(cc1)c1ccc(cc1)c1nc2cc([nH]c2cc1F)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O

InChI 1/C26H23FN2O5/c1-31-17-8-6-15(7-9-17)14-2-4-16(5-3-14)24-18(27)10-19-20(29-24)11-23(28-19)34-22-13-33-25-21(30)12-32-26(22)25/h2-11,21-22,25-26,28,30H,12-13H2,1H3

InChI_3D 1S/C26H23FN2O5/c1-31-17-8-6-15(7-9-17)14-2-4-16(5-3-14)24-18(27)10-19-20(29-24)11-23(28-19)34-22-13-33-25-21(30)12-32-26(22)25/h2-11,21-22,25-26,28,30H,12-13H2,1H3/t21-,22-,25-,26-/m1/s1

AuxInfo 1/0/N:26,1,2,3,4,5,6,7,8,10,9,20,21,11,12,13,16,17,15,14,24,25,19,18,22,23,34,28,27,31,32,29,30,33/E:(2,3)(4,5)(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s5d6s11;s3d4;s9;d10s14;s7d8;s10;s13d17;d9;;;;s22;s20s22;s21s23;;d14s18;s15s19;s20s23;s21s22;s24;s16s26;s19s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s28;s31;/rC:-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-3.466,-4.0159,0;-4.3356,-2.5146,0;-4.3358,-4.5197,0;-5.2054,-3.0184,0;2.6938,-1.3184,0;.868,.5079,0;-2.605,-2.5147,0;-3.4703,-3.0159,0;-.8653,-1.507,0;1.736,-1.0071,0;1.736,0,0;-5.2099,-4.0235,0;;0,-1.0058,0;3.2858,-.5036,0;5.9677,3.5111,0;5.9698,.4243,0;6.4698,1.9633,0;5.4697,1.9633,0;6.7811,2.9196,0;5.1607,1.0121,0;-6.0739,-5.5247,0;.868,-1.5037,0;2.6938,.311,0;5.154,2.9203,0;6.7788,1.0122,0;7.6568,4.4348,0;-6.0753,-4.5247,0;4.2858,-.5035,0;-.8675,.4975,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-3.0323,-4.2647,0;-4.3356,-2.0146,0;-4.3336,-5.0197,0;-5.638,-2.7677,0;2.8483,-1.7939,0;.868,1.0079,0;5.6333,3.8828,0;6.3024,3.8825,0;6.3044,.0527,0;5.6353,.0527,0;6.9698,1.9631,0;4.9697,1.9622,0;7.2378,2.716,0;4.7039,1.2154,0;-5.5739,-5.524,0;-6.5739,-5.5254,0;-6.0732,-6.0247,0;2.8483,.7865,0;8.1568,4.4346,0;

Duplicates CHEMBL5187413

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187413.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187413.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187413.sdf

Formula	C₂₆H₂₃FN₂O₅
MW	462.48
InChIKey	QAONCYPREGPDAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	3.9505
PSA	85.83
MR	123.046
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.4128
PM7_Total_Energy_ev	-5815.55613
PM7_Electronic_Energy_ev	-46560.21367
PM7_Dipole_Debye	2.94602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	459.01
PM7_COSMO_Volue_cubic_ang	515.53
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	2.807807858596134
OPENEYE_Name	(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-fluoro-5-[4-(4-methoxyphenyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol
SMILES	c1cc(ccc1c2ccc(cc2)OC)c3c(cc4c(n3)cc([nH]4)OC5COC6C5OCC6O)F
Canonical_SMILES	COc1ccc(cc1)c1ccc(cc1)c1nc2cc([nH]c2cc1F)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChI	1/C26H23FN2O5/c1-31-17-8-6-15(7-9-17)14-2-4-16(5-3-14)24-18(27)10-19-20(29-24)11-23(28-19)34-22-13-33-25-21(30)12-32-26(22)25/h2-11,21-22,25-26,28,30H,12-13H2,1H3
InChI_3D	1S/C26H23FN2O5/c1-31-17-8-6-15(7-9-17)14-2-4-16(5-3-14)24-18(27)10-19-20(29-24)11-23(28-19)34-22-13-33-25-21(30)12-32-26(22)25/h2-11,21-22,25-26,28,30H,12-13H2,1H3/t21-,22-,25-,26-/m1/s1
AuxInfo	1/0/N:26,1,2,3,4,5,6,7,8,10,9,20,21,11,12,13,16,17,15,14,24,25,19,18,22,23,34,28,27,31,32,29,30,33/E:(2,3)(4,5)(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s5d6s11;s3d4;s9;d10s14;s7d8;s10;s13d17;d9;;;;s22;s20s22;s21s23;;d14s18;s15s19;s20s23;s21s22;s24;s16s26;s19s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s28;s31;/rC:-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;-3.466,-4.0159,0;-4.3356,-2.5146,0;-4.3358,-4.5197,0;-5.2054,-3.0184,0;2.6938,-1.3184,0;.868,.5079,0;-2.605,-2.5147,0;-3.4703,-3.0159,0;-.8653,-1.507,0;1.736,-1.0071,0;1.736,0,0;-5.2099,-4.0235,0;;0,-1.0058,0;3.2858,-.5036,0;5.9677,3.5111,0;5.9698,.4243,0;6.4698,1.9633,0;5.4697,1.9633,0;6.7811,2.9196,0;5.1607,1.0121,0;-6.0739,-5.5247,0;.868,-1.5037,0;2.6938,.311,0;5.154,2.9203,0;6.7788,1.0122,0;7.6568,4.4348,0;-6.0753,-4.5247,0;4.2858,-.5035,0;-.8675,.4975,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-1.7416,-.5108,0;-.4372,-2.7628,0;-3.0323,-4.2647,0;-4.3356,-2.0146,0;-4.3336,-5.0197,0;-5.638,-2.7677,0;2.8483,-1.7939,0;.868,1.0079,0;5.6333,3.8828,0;6.3024,3.8825,0;6.3044,.0527,0;5.6353,.0527,0;6.9698,1.9631,0;4.9697,1.9622,0;7.2378,2.716,0;4.7039,1.2154,0;-5.5739,-5.524,0;-6.5739,-5.5254,0;-6.0732,-6.0247,0;2.8483,.7865,0;8.1568,4.4346,0;
Duplicates	CHEMBL5187413
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187413.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187413.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187413.sdf