CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105850_p0 (6096)

Formula C₂₃H₂₇FN₄O

MW 394.49

InChIKey SXEHINGRRBPCRH-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 4

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 4.79

logP 4.9447

PSA 61.02

MR 118.385

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.09896

PM7_Total_Energy_ev -4694.93194

PM7_Electronic_Energy_ev -39141.17312

PM7_Dipole_Debye 5.06668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.415

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 429.75

PM7_COSMO_Volue_cubic_ang 482.3

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.415

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -4.5985

PM7_Electronigativity_ev 4.5985

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 2.7703658129175945

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

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

Canonical_SMILES CCCCN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)F

InChI 1/C23H27FN4O/c1-2-3-12-28-13-10-16(11-14-28)19-15-25-20-8-9-21(26-22(19)20)27-23(29)17-4-6-18(24)7-5-17/h4-9,15-16,25H,2-3,10-14H2,1H3,(H,26,27,29)/f/h27H

InChI_3D 1S/C23H27FN4O/c1-2-3-12-28-13-10-16(11-14-28)19-15-25-20-8-9-21(26-22(19)20)27-23(29)17-4-6-18(24)7-5-17/h4-9,15-16,25H,2-3,10-14H2,1H3,(H,26,27,29)

AuxInfo 1/1/N:20,21,22,1,2,4,5,3,6,15,16,23,17,18,7,19,8,12,9,11,13,10,14,29,25,24,27,26,28/E:(4,5)(6,7)(10,11)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s20;s21;s22;s10d13;s7s11;s17s18s23;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/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;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;.9881,-8.5576,0;1.3618,-7.6301,0;1.7356,-6.7025,0;2.1093,-5.775,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.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;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;1.4518,-8.7445,0;.5243,-8.3707,0;.8012,-9.0214,0;.8981,-7.4432,0;1.8256,-7.8169,0;1.2718,-6.5157,0;2.1994,-6.8894,0;1.6456,-5.5881,0;2.5731,-5.9619,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL105850_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105850_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105850_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105850_p0.sdf

Formula	C₂₃H₂₇FN₄O
MW	394.49
InChIKey	SXEHINGRRBPCRH-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	4
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	4.79
logP	4.9447
PSA	61.02
MR	118.385
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.09896
PM7_Total_Energy_ev	-4694.93194
PM7_Electronic_Energy_ev	-39141.17312
PM7_Dipole_Debye	5.06668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.415
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	429.75
PM7_COSMO_Volue_cubic_ang	482.3
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.415
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-4.5985
PM7_Electronigativity_ev	4.5985
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	2.7703658129175945
OPENEYE_Name	~{N}-[3-(1-butyl-4-piperidyl)-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]-4-fluoro-benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc3c(n2)c(c[nH]3)C4CCN(CC4)CCCC)F
Canonical_SMILES	CCCCN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1)F
InChI	1/C23H27FN4O/c1-2-3-12-28-13-10-16(11-14-28)19-15-25-20-8-9-21(26-22(19)20)27-23(29)17-4-6-18(24)7-5-17/h4-9,15-16,25H,2-3,10-14H2,1H3,(H,26,27,29)/f/h27H
InChI_3D	1S/C23H27FN4O/c1-2-3-12-28-13-10-16(11-14-28)19-15-25-20-8-9-21(26-22(19)20)27-23(29)17-4-6-18(24)7-5-17/h4-9,15-16,25H,2-3,10-14H2,1H3,(H,26,27,29)
AuxInfo	1/1/N:20,21,22,1,2,4,5,3,6,15,16,23,17,18,7,19,8,12,9,11,13,10,14,29,25,24,27,26,28/E:(4,5)(6,7)(10,11)(13,14)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;d7;s9;s3d10;s4d5;s6;s8;;;s15;s16;s9s15s16;;s20;s21;s22;s10d13;s7s11;s17s18s23;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/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;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;.9881,-8.5576,0;1.3618,-7.6301,0;1.7356,-6.7025,0;2.1093,-5.775,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.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;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;1.4518,-8.7445,0;.5243,-8.3707,0;.8012,-9.0214,0;.8981,-7.4432,0;1.8256,-7.8169,0;1.2718,-6.5157,0;2.1994,-6.8894,0;1.6456,-5.5881,0;2.5731,-5.9619,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL105850_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105850_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105850_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105850_p0.sdf