CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105240_p0 (5433)

Formula C₂₂H₂₅FN₄O

MW 380.47

InChIKey NBKQASQZUBJMEM-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.553

PSA 61.02

MR 113.578

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.73132

PM7_Total_Energy_ev -4545.0971

PM7_Electronic_Energy_ev -36890.59628

PM7_Dipole_Debye 4.929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.349

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 404.02

PM7_COSMO_Volue_cubic_ang 459.37

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.349

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 2.7545645896656534

OPENEYE_Name 4-fluoro-~{N}-[3-(1-isopropyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C(C)C)F

Canonical_SMILES CC(N1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)F)C

InChI 1/C22H25FN4O/c1-14(2)27-11-9-15(10-12-27)18-13-24-19-7-8-20(25-21(18)19)26-22(28)16-3-5-17(23)6-4-16/h3-8,13-15,24H,9-12H2,1-2H3,(H,25,26,28)/f/h26H

InChI_3D 1S/C22H25FN4O/c1-14(2)27-11-9-15(10-12-27)18-13-24-19-7-8-20(25-21(18)19)26-22(28)16-3-5-17(23)6-4-16/h3-8,13-15,24H,9-12H2,1-2H3,(H,25,26,28)

AuxInfo 1/1/N:20,21,1,2,4,5,3,6,15,16,17,18,7,22,19,8,12,9,11,13,10,14,28,24,23,26,25,27/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;;s20s21;s10d13;s7s11;s17s18s22;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s24;s26;/rC:-1.7249,-4.0082,0;-2.5945,-2.5069,0;.868,.5079,0;-2.5948,-4.5121,0;-3.4644,-3.0107,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4689,-4.0159,0;0,-1.0058,0;-.8639,-2.507,0;2.964,-3.2687,0;3.8849,-1.7983,0;3.8159,-3.8023,0;4.7368,-2.3319,0;3.0028,-2.2695,0;6.7205,-3.4179,0;5.659,-5.1129,0;6.1897,-4.2654,0;.868,-1.5037,0;2.6938,.311,0;4.7066,-3.3366,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3342,-4.5171,0;-1.2912,-4.257,0;-2.5945,-2.0069,0;.868,1.0079,0;-2.5926,-5.0121,0;-3.897,-2.7601,0;-.4337,.2487,0;3.7858,-.5036,0;2.4752,-3.1634,0;2.7757,-3.732,0;4.2194,-1.4268,0;3.5767,-1.4046,0;3.4802,-4.1729,0;4.1217,-4.1978,0;5.2261,-2.4344,0;4.9236,-1.8681,0;2.5075,-2.3381,0;6.2968,-3.1525,0;7.1443,-3.6833,0;6.9859,-2.9942,0;5.2352,-4.8475,0;6.0827,-5.3783,0;5.3936,-5.5367,0;6.6135,-4.5308,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL105240_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105240_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105240_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105240_p0.sdf

Formula	C₂₂H₂₅FN₄O
MW	380.47
InChIKey	NBKQASQZUBJMEM-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.553
PSA	61.02
MR	113.578
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.73132
PM7_Total_Energy_ev	-4545.0971
PM7_Electronic_Energy_ev	-36890.59628
PM7_Dipole_Debye	4.929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.349
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	404.02
PM7_COSMO_Volue_cubic_ang	459.37
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.349
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	2.7545645896656534
OPENEYE_Name	4-fluoro-~{N}-[3-(1-isopropyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)C(C)C)F
Canonical_SMILES	CC(N1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)F)C
InChI	1/C22H25FN4O/c1-14(2)27-11-9-15(10-12-27)18-13-24-19-7-8-20(25-21(18)19)26-22(28)16-3-5-17(23)6-4-16/h3-8,13-15,24H,9-12H2,1-2H3,(H,25,26,28)/f/h26H
InChI_3D	1S/C22H25FN4O/c1-14(2)27-11-9-15(10-12-27)18-13-24-19-7-8-20(25-21(18)19)26-22(28)16-3-5-17(23)6-4-16/h3-8,13-15,24H,9-12H2,1-2H3,(H,25,26,28)
AuxInfo	1/1/N:20,21,1,2,4,5,3,6,15,16,17,18,7,22,19,8,12,9,11,13,10,14,28,24,23,26,25,27/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;;s20s21;s10d13;s7s11;s17s18s22;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s24;s26;/rC:-1.7249,-4.0082,0;-2.5945,-2.5069,0;.868,.5079,0;-2.5948,-4.5121,0;-3.4644,-3.0107,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;-3.4689,-4.0159,0;0,-1.0058,0;-.8639,-2.507,0;2.964,-3.2687,0;3.8849,-1.7983,0;3.8159,-3.8023,0;4.7368,-2.3319,0;3.0028,-2.2695,0;6.7205,-3.4179,0;5.659,-5.1129,0;6.1897,-4.2654,0;.868,-1.5037,0;2.6938,.311,0;4.7066,-3.3366,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3342,-4.5171,0;-1.2912,-4.257,0;-2.5945,-2.0069,0;.868,1.0079,0;-2.5926,-5.0121,0;-3.897,-2.7601,0;-.4337,.2487,0;3.7858,-.5036,0;2.4752,-3.1634,0;2.7757,-3.732,0;4.2194,-1.4268,0;3.5767,-1.4046,0;3.4802,-4.1729,0;4.1217,-4.1978,0;5.2261,-2.4344,0;4.9236,-1.8681,0;2.5075,-2.3381,0;6.2968,-3.1525,0;7.1443,-3.6833,0;6.9859,-2.9942,0;5.2352,-4.8475,0;6.0827,-5.3783,0;5.3936,-5.5367,0;6.6135,-4.5308,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL105240_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105240_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105240_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105240_p0.sdf