CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186605 (2528458)

Formula C₂₂H₁₇F₂N₃O

MW 377.4

InChIKey ZEEOXLPFSJJQMJ-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

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 4.31

logP 5.1524

PSA 57.78

MR 105.052

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.25123

PM7_Total_Energy_ev -4716.39655

PM7_Electronic_Energy_ev -36643.60661

PM7_Dipole_Debye 2.96463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 356.58

PM7_COSMO_Volue_cubic_ang 444.55

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 2.7865848289064368

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

SMILES c1cc(cc(c1)CCC(=O)Nc2cc(cc(c2)F)F)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1cc(F)cc(c1)F)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C22H17F2N3O/c23-18-10-19(24)12-20(11-18)27-21(28)5-4-14-2-1-3-15(8-14)17-9-16-6-7-25-22(16)26-13-17/h1-3,6-13H,4-5H2,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C22H17F2N3O/c23-18-10-19(24)12-20(11-18)27-21(28)5-4-14-2-1-3-15(8-14)17-9-16-6-7-25-22(16)26-13-17/h1-3,6-13H,4-5H2,(H,25,26)(H,27,28)

AuxInfo 1/1/N:1,3,2,21,22,4,11,6,5,9,7,8,10,15,13,12,14,17,18,16,20,19,27,28,24,23,25,26/E:(11,12)(18,19)(23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;d4;s4d5;s2d6;s5d10s13;d3s6;d7s8;s7d9;d8s9;s12;;s15;s20s21;s10d19;s11s19;s16s20;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s24;s25;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-1.7641,8.0136,0;-3.4992,8.0086,0;-2.6361,9.5137,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-2.6272,7.5086,0;-1.7641,9.0136,0;-3.5081,9.0137,0;1.736,-.0013,0;-1.7547,6.0124,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-.8988,9.5149,0;-4.3755,9.5112,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-1.3303,7.7649,0;-3.9307,7.7561,0;-2.6361,10.0137,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-3.0548,6.2567,0;

Duplicates CHEMBL5186605

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186605.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186605.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186605.sdf

Formula	C₂₂H₁₇F₂N₃O
MW	377.4
InChIKey	ZEEOXLPFSJJQMJ-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
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	4.31
logP	5.1524
PSA	57.78
MR	105.052
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.25123
PM7_Total_Energy_ev	-4716.39655
PM7_Electronic_Energy_ev	-36643.60661
PM7_Dipole_Debye	2.96463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	356.58
PM7_COSMO_Volue_cubic_ang	444.55
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	2.7865848289064368
OPENEYE_Name	~{N}-(3,5-difluorophenyl)-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILES	c1cc(cc(c1)CCC(=O)Nc2cc(cc(c2)F)F)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1cc(F)cc(c1)F)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C22H17F2N3O/c23-18-10-19(24)12-20(11-18)27-21(28)5-4-14-2-1-3-15(8-14)17-9-16-6-7-25-22(16)26-13-17/h1-3,6-13H,4-5H2,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C22H17F2N3O/c23-18-10-19(24)12-20(11-18)27-21(28)5-4-14-2-1-3-15(8-14)17-9-16-6-7-25-22(16)26-13-17/h1-3,6-13H,4-5H2,(H,25,26)(H,27,28)
AuxInfo	1/1/N:1,3,2,21,22,4,11,6,5,9,7,8,10,15,13,12,14,17,18,16,20,19,27,28,24,23,25,26/E:(11,12)(18,19)(23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;;d4;s4d5;s2d6;s5d10s13;d3s6;d7s8;s7d9;d8s9;s12;;s15;s20s21;s10d19;s11s19;s16s20;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s24;s25;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-1.7641,8.0136,0;-3.4992,8.0086,0;-2.6361,9.5137,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-2.6272,7.5086,0;-1.7641,9.0136,0;-3.5081,9.0137,0;1.736,-.0013,0;-1.7547,6.0124,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-.8988,9.5149,0;-4.3755,9.5112,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-1.3303,7.7649,0;-3.9307,7.7561,0;-2.6361,10.0137,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-3.0548,6.2567,0;
Duplicates	CHEMBL5186605
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186605.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186605.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186605.sdf