CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197355 (2540224)

Formula C₂₅H₂₁FN₂O₄

MW 432.45

InChIKey JZCGPEWMEZPMPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 3.9419

PSA 76.6

MR 116.555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.58252

PM7_Total_Energy_ev -5370.63664

PM7_Electronic_Energy_ev -42388.35403

PM7_Dipole_Debye 3.61526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 429.48

PM7_COSMO_Volue_cubic_ang 483.08

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 2.886480908184876

OPENEYE_Name (3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-fluoro-5-(4-phenylphenyl)-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 c1ccc(cc1)c2ccc(cc2)c3c(cc4c(n3)cc([nH]4)OC5COC6C5OCC6O)F

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1[nH]c2c(c1)nc(c(c2)F)c1ccc(cc1)c1ccccc1

InChI 1/C25H21FN2O4/c26-17-10-18-19(11-22(27-18)32-21-13-31-24-20(29)12-30-25(21)24)28-23(17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-11,20-21,24-25,27,29H,12-13H2

InChI_3D 1S/C25H21FN2O4/c26-17-10-18-19(11-22(27-18)32-21-13-31-24-20(29)12-30-25(21)24)28-23(17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-11,20-21,24-25,27,29H,12-13H2/t20-,21-,24-,25-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,10,20,21,12,13,14,17,16,15,24,25,19,18,22,23,32,27,26,30,28,29,31/E:(2,3)(4,5)(6,7)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7s12;s8d9;s10;d11s15;s11;s14d17;d10;;;;s22;s20s22;s21s23;d15s18;s16s19;s20s23;s21s22;s24;s19s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s27;s30;/rC:-5.2099,-4.0235,0;-5.2142,-3.0235,0;-4.3446,-4.5248,0;-4.3444,-2.5197,0;-3.4748,-4.021,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;2.6938,-1.3184,0;.868,.5079,0;-3.4703,-3.0159,0;-2.605,-2.5147,0;-.8653,-1.507,0;1.736,-1.0071,0;1.736,0,0;;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;.868,-1.5037,0;2.6938,.311,0;5.154,2.9203,0;6.7788,1.0122,0;7.6568,4.4348,0;4.2858,-.5035,0;-.8675,.4975,0;-5.6426,-4.2741,0;-5.648,-2.7747,0;-4.3447,-5.0248,0;-4.3466,-2.0197,0;-3.0422,-4.2717,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-1.7416,-.5108,0;-.4372,-2.7628,0;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;2.8483,.7865,0;8.1568,4.4346,0;

Duplicates CHEMBL5197355

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197355.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197355.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197355.sdf

Formula	C₂₅H₂₁FN₂O₄
MW	432.45
InChIKey	JZCGPEWMEZPMPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	3.9419
PSA	76.6
MR	116.555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.58252
PM7_Total_Energy_ev	-5370.63664
PM7_Electronic_Energy_ev	-42388.35403
PM7_Dipole_Debye	3.61526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	429.48
PM7_COSMO_Volue_cubic_ang	483.08
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	2.886480908184876
OPENEYE_Name	(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-fluoro-5-(4-phenylphenyl)-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	c1ccc(cc1)c2ccc(cc2)c3c(cc4c(n3)cc([nH]4)OC5COC6C5OCC6O)F
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1[nH]c2c(c1)nc(c(c2)F)c1ccc(cc1)c1ccccc1
InChI	1/C25H21FN2O4/c26-17-10-18-19(11-22(27-18)32-21-13-31-24-20(29)12-30-25(21)24)28-23(17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-11,20-21,24-25,27,29H,12-13H2
InChI_3D	1S/C25H21FN2O4/c26-17-10-18-19(11-22(27-18)32-21-13-31-24-20(29)12-30-25(21)24)28-23(17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-11,20-21,24-25,27,29H,12-13H2/t20-,21-,24-,25-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,10,20,21,12,13,14,17,16,15,24,25,19,18,22,23,32,27,26,30,28,29,31/E:(2,3)(4,5)(6,7)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;s6d7s12;s8d9;s10;d11s15;s11;s14d17;d10;;;;s22;s20s22;s21s23;d15s18;s16s19;s20s23;s21s22;s24;s19s25;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s27;s30;/rC:-5.2099,-4.0235,0;-5.2142,-3.0235,0;-4.3446,-4.5248,0;-4.3444,-2.5197,0;-3.4748,-4.021,0;-2.6093,-1.5146,0;-1.7397,-3.016,0;-1.7395,-1.0108,0;-.8698,-2.5121,0;2.6938,-1.3184,0;.868,.5079,0;-3.4703,-3.0159,0;-2.605,-2.5147,0;-.8653,-1.507,0;1.736,-1.0071,0;1.736,0,0;;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;.868,-1.5037,0;2.6938,.311,0;5.154,2.9203,0;6.7788,1.0122,0;7.6568,4.4348,0;4.2858,-.5035,0;-.8675,.4975,0;-5.6426,-4.2741,0;-5.648,-2.7747,0;-4.3447,-5.0248,0;-4.3466,-2.0197,0;-3.0422,-4.2717,0;-3.043,-1.2659,0;-1.7397,-3.516,0;-1.7416,-.5108,0;-.4372,-2.7628,0;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;2.8483,.7865,0;8.1568,4.4346,0;
Duplicates	CHEMBL5197355
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197355.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197355.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197355.sdf