CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195947_p0 (2538696)

Formula C₂₃H₂₇FN₄O₂

MW 410.49

InChIKey LHMXORQKQKBZRE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.5831

PSA 61.46

MR 119.195

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.96546

PM7_Total_Energy_ev -4989.5

PM7_Electronic_Energy_ev -41247.11971

PM7_Dipole_Debye 5.92828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 433.66

PM7_COSMO_Volue_cubic_ang 495.16

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.4887978330460476

OPENEYE_Name 2-[4-[4-(4-fluoro-2-methoxy-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]-1-piperidyl]-~{N},~{N}-dimethyl-acetamide

SMILES c1cc(cc(c1c2ccnc3c2cc([nH]3)C4CCN(CC4)CC(=O)N(C)C)OC)F

Canonical_SMILES COc1cc(F)ccc1c1ccnc2c1cc([nH]2)C1CCN(CC1)CC(=O)N(C)C

InChI 1/C23H27FN4O2/c1-27(2)22(29)14-28-10-7-15(8-11-28)20-13-19-17(6-9-25-23(19)26-20)18-5-4-16(24)12-21(18)30-3/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(H,25,26)/f/h26H

InChI_3D 1S/C23H27FN4O2/c1-27(2)22(29)14-28-10-7-15(8-11-28)20-13-19-17(6-9-25-23(19)26-20)18-5-4-16(24)12-21(18)30-3/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:20,21,22,2,1,3,15,16,6,17,18,5,4,23,19,11,9,8,7,12,10,14,13,30,24,25,27,26,28,29/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d7s8;s5d8;s2d5;d4;s7;;;;s15;s16;s12s15s16;;;;s14;s6d13;s12s13;s17s18s23;s14s20s21;d14;s10s22;s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;/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;8.1106,-3.0782,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;9.2226,-1.7502,0;9.8166,-3.3772,0;3.4676,2.7529,0;7.3439,-2.4362,0;.868,-1.5037,0;2.6938,-1.3184,0;6.5772,-1.7942,0;9.0499,-2.7352,0;7.938,-4.0632,0;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;8.7301,-1.6639,0;9.7151,-1.8365,0;9.3089,-1.2577,0;10.1376,-2.9938,0;9.4956,-3.7606,0;10.2,-3.6982,0;3.2182,3.1863,0;3.9009,3.0023,0;3.7169,2.3195,0;7.0229,-2.8195,0;7.6649,-2.0528,0;2.8483,-1.7939,0;

Duplicates CHEMBL5195947_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195947_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195947_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195947_p0.sdf

Formula	C₂₃H₂₇FN₄O₂
MW	410.49
InChIKey	LHMXORQKQKBZRE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.5831
PSA	61.46
MR	119.195
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.96546
PM7_Total_Energy_ev	-4989.5
PM7_Electronic_Energy_ev	-41247.11971
PM7_Dipole_Debye	5.92828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	433.66
PM7_COSMO_Volue_cubic_ang	495.16
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.4887978330460476
OPENEYE_Name	2-[4-[4-(4-fluoro-2-methoxy-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]-1-piperidyl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1cc(cc(c1c2ccnc3c2cc([nH]3)C4CCN(CC4)CC(=O)N(C)C)OC)F
Canonical_SMILES	COc1cc(F)ccc1c1ccnc2c1cc([nH]2)C1CCN(CC1)CC(=O)N(C)C
InChI	1/C23H27FN4O2/c1-27(2)22(29)14-28-10-7-15(8-11-28)20-13-19-17(6-9-25-23(19)26-20)18-5-4-16(24)12-21(18)30-3/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(H,25,26)/f/h26H
InChI_3D	1S/C23H27FN4O2/c1-27(2)22(29)14-28-10-7-15(8-11-28)20-13-19-17(6-9-25-23(19)26-20)18-5-4-16(24)12-21(18)30-3/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:20,21,22,2,1,3,15,16,6,17,18,5,4,23,19,11,9,8,7,12,10,14,13,30,24,25,27,26,28,29/E:(1,2)(7,8)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;s3d7s8;s5d8;s2d5;d4;s7;;;;s15;s16;s12s15s16;;;;s14;s6d13;s12s13;s17s18s23;s14s20s21;d14;s10s22;s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;/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;8.1106,-3.0782,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;9.2226,-1.7502,0;9.8166,-3.3772,0;3.4676,2.7529,0;7.3439,-2.4362,0;.868,-1.5037,0;2.6938,-1.3184,0;6.5772,-1.7942,0;9.0499,-2.7352,0;7.938,-4.0632,0;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;8.7301,-1.6639,0;9.7151,-1.8365,0;9.3089,-1.2577,0;10.1376,-2.9938,0;9.4956,-3.7606,0;10.2,-3.6982,0;3.2182,3.1863,0;3.9009,3.0023,0;3.7169,2.3195,0;7.0229,-2.8195,0;7.6649,-2.0528,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5195947_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195947_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195947_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195947_p0.sdf