CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198647 (2541576)

Formula C₂₂H₁₈FN₃O

MW 359.4

InChIKey DXOOFJTWZQBBEO-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.7324

PSA 57.78

MR 103.778

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.8227

PM7_Total_Energy_ev -4263.58196

PM7_Electronic_Energy_ev -33848.33308

PM7_Dipole_Debye 3.54998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 353.44

PM7_COSMO_Volue_cubic_ang 430.67

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.8935826585695006

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

SMILES c1ccc(c(c1)C(=O)NCCc2cccc(c2)c3cc4cc[nH]c4nc3)F

Canonical_SMILES O=C(c1ccccc1F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C22H18FN3O/c23-20-7-2-1-6-19(20)22(27)25-10-8-15-4-3-5-16(12-15)18-13-17-9-11-24-21(17)26-14-18/h1-7,9,11-14H,8,10H2,(H,24,26)(H,25,27)/f/h24-25H

InChI_3D 1S/C22H18FN3O/c23-20-7-2-1-6-19(20)22(27)25-10-8-15-4-3-5-16(12-15)18-13-17-9-11-24-21(17)26-14-18/h1-7,9,11-14H,8,10H2,(H,24,26)(H,25,27)

AuxInfo 1/1/N:1,2,3,6,4,5,7,21,8,22,12,10,9,11,17,14,13,15,16,18,19,20,27,24,25,23,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;;;d8;s8d9;s4d10;s9d11s14;d5;d6s10;d7s16;s13;s16;s17;s21;s11d19;s12s19;s20s22;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s24;s25;/rC:-3.5058,9.0048,0;-2.6449,9.5136,0;-2.6025,1.4957,0;-1.7328,1.002,0;-3.5014,8.0048,0;-2.6068,2.5009,0;-1.7707,9.0174,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.6272,7.5086,0;-1.7416,3.0124,0;-1.7574,8.0124,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-.8878,7.5187,0;-3.9406,9.2516,0;-2.6493,10.0136,0;-3.034,1.2432,0;-1.7306,.502,0;-3.9329,7.7522,0;-3.0417,2.7477,0;-1.3403,9.2718,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-1.3227,6.2642,0;

Duplicates CHEMBL5198647

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198647.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198647.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198647.sdf

Formula	C₂₂H₁₈FN₃O
MW	359.4
InChIKey	DXOOFJTWZQBBEO-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.7324
PSA	57.78
MR	103.778
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.8227
PM7_Total_Energy_ev	-4263.58196
PM7_Electronic_Energy_ev	-33848.33308
PM7_Dipole_Debye	3.54998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	353.44
PM7_COSMO_Volue_cubic_ang	430.67
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.8935826585695006
OPENEYE_Name	2-fluoro-~{N}-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]benzamide
SMILES	c1ccc(c(c1)C(=O)NCCc2cccc(c2)c3cc4cc[nH]c4nc3)F
Canonical_SMILES	O=C(c1ccccc1F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C22H18FN3O/c23-20-7-2-1-6-19(20)22(27)25-10-8-15-4-3-5-16(12-15)18-13-17-9-11-24-21(17)26-14-18/h1-7,9,11-14H,8,10H2,(H,24,26)(H,25,27)/f/h24-25H
InChI_3D	1S/C22H18FN3O/c23-20-7-2-1-6-19(20)22(27)25-10-8-15-4-3-5-16(12-15)18-13-17-9-11-24-21(17)26-14-18/h1-7,9,11-14H,8,10H2,(H,24,26)(H,25,27)
AuxInfo	1/1/N:1,2,3,6,4,5,7,21,8,22,12,10,9,11,17,14,13,15,16,18,19,20,27,24,25,23,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;;;;d8;s8d9;s4d10;s9d11s14;d5;d6s10;d7s16;s13;s16;s17;s21;s11d19;s12s19;s20s22;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s24;s25;/rC:-3.5058,9.0048,0;-2.6449,9.5136,0;-2.6025,1.4957,0;-1.7328,1.002,0;-3.5014,8.0048,0;-2.6068,2.5009,0;-1.7707,9.0174,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.6272,7.5086,0;-1.7416,3.0124,0;-1.7574,8.0124,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-.8878,7.5187,0;-3.9406,9.2516,0;-2.6493,10.0136,0;-3.034,1.2432,0;-1.7306,.502,0;-3.9329,7.7522,0;-3.0417,2.7477,0;-1.3403,9.2718,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-1.3227,6.2642,0;
Duplicates	CHEMBL5198647
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198647.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198647.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198647.sdf