CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187219 (2529116)

Formula C₁₉H₁₉FN₂O₂

MW 326.37

InChIKey RUJOXYSKOPZNFZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.2716

PSA 47.14

MR 91.1447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.7536

PM7_Total_Energy_ev -4017.91056

PM7_Electronic_Energy_ev -29550.12102

PM7_Dipole_Debye 1.5796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 342.57

PM7_COSMO_Volue_cubic_ang 383.7

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.611260244141823

OPENEYE_Name 4-(4-fluoro-2-methoxy-phenyl)-2-tetrahydropyran-4-yl-1~{H}-pyrrolo[2,3-b]pyridine

SMILES c1cc(cc(c1c2ccnc3c2cc([nH]3)C4CCOCC4)OC)F

Canonical_SMILES COc1cc(F)ccc1c1ccnc2c1cc([nH]2)C1CCOCC1

InChI 1/C19H19FN2O2/c1-23-18-10-13(20)2-3-15(18)14-4-7-21-19-16(14)11-17(22-19)12-5-8-24-9-6-12/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,21,22)/f/h22H

InChI_3D 1S/C19H19FN2O2/c1-23-18-10-13(20)2-3-15(18)14-4-7-21-19-16(14)11-17(22-19)12-5-8-24-9-6-12/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,21,22)

AuxInfo 1/1/N:19,2,1,3,14,15,6,16,17,5,4,18,11,9,8,7,12,10,13,24,20,21,23,22/E:(5,6)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d7s8;s5d8;s2d5;d4;s7;;;s14;s15;s12s14s15;;s6d13;s12s13;s16s17;s10s19;s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s21;/rC:.0005,2.7554,0;.0005,3.7606,0;;2.6938,.311,0;1.7355,3.7606,0;0,-1.0058,0;1.736,0,0;.868,2.2579,0;.868,.5079,0;1.7355,2.7554,0;.868,4.2683,0;3.2858,-.5036,0;1.736,-1.0071,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;3.4676,2.7529,0;.868,-1.5037,0;2.6938,-1.3184,0;6.5772,-1.7942,0;2.6008,2.2541,0;.868,5.2683,0;-.4321,2.5048,0;-.4332,4.0093,0;-.4337,.2487,0;2.8483,.7865,0;2.1693,4.0093,0;-.4327,-1.2564,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;3.2182,3.1863,0;3.9009,3.0023,0;3.7169,2.3195,0;2.8483,-1.7939,0;

Duplicates CHEMBL5187219

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187219.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187219.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187219.sdf

Formula	C₁₉H₁₉FN₂O₂
MW	326.37
InChIKey	RUJOXYSKOPZNFZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.2716
PSA	47.14
MR	91.1447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.7536
PM7_Total_Energy_ev	-4017.91056
PM7_Electronic_Energy_ev	-29550.12102
PM7_Dipole_Debye	1.5796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	342.57
PM7_COSMO_Volue_cubic_ang	383.7
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.611260244141823
OPENEYE_Name	4-(4-fluoro-2-methoxy-phenyl)-2-tetrahydropyran-4-yl-1~{H}-pyrrolo[2,3-b]pyridine
SMILES	c1cc(cc(c1c2ccnc3c2cc([nH]3)C4CCOCC4)OC)F
Canonical_SMILES	COc1cc(F)ccc1c1ccnc2c1cc([nH]2)C1CCOCC1
InChI	1/C19H19FN2O2/c1-23-18-10-13(20)2-3-15(18)14-4-7-21-19-16(14)11-17(22-19)12-5-8-24-9-6-12/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,21,22)/f/h22H
InChI_3D	1S/C19H19FN2O2/c1-23-18-10-13(20)2-3-15(18)14-4-7-21-19-16(14)11-17(22-19)12-5-8-24-9-6-12/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,21,22)
AuxInfo	1/1/N:19,2,1,3,14,15,6,16,17,5,4,18,11,9,8,7,12,10,13,24,20,21,23,22/E:(5,6)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d7s8;s5d8;s2d5;d4;s7;;;s14;s15;s12s14s15;;s6d13;s12s13;s16s17;s10s19;s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s21;/rC:.0005,2.7554,0;.0005,3.7606,0;;2.6938,.311,0;1.7355,3.7606,0;0,-1.0058,0;1.736,0,0;.868,2.2579,0;.868,.5079,0;1.7355,2.7554,0;.868,4.2683,0;3.2858,-.5036,0;1.736,-1.0071,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;3.4676,2.7529,0;.868,-1.5037,0;2.6938,-1.3184,0;6.5772,-1.7942,0;2.6008,2.2541,0;.868,5.2683,0;-.4321,2.5048,0;-.4332,4.0093,0;-.4337,.2487,0;2.8483,.7865,0;2.1693,4.0093,0;-.4327,-1.2564,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;3.2182,3.1863,0;3.9009,3.0023,0;3.7169,2.3195,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5187219
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187219.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187219.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187219.sdf