CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196608 (2539419)

Formula C₂₂H₁₈FN₃O

MW 359.4

InChIKey RBDSXRCLWULELC-PWIKPTQSNA-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 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 4.18

logP 5.0133

PSA 57.78

MR 105.094

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.20811

PM7_Total_Energy_ev -4264.20756

PM7_Electronic_Energy_ev -33866.8557

PM7_Dipole_Debye 3.92711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 350.88

PM7_COSMO_Volue_cubic_ang 435.33

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.8115

PM7_Electronigativity_ev 4.8115

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.7662244294419884

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

SMILES c1cc(cc(c1)CCC(=O)Nc2cccc(c2)F)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1cccc(c1)F)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2

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

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

AuxInfo 1/1/N:1,2,4,3,6,5,21,22,7,12,9,8,10,11,16,14,13,15,18,17,20,19,27,24,23,25,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;;d7;s7d8;s3d9;s8d11s14;d4s9;s5d10;d6s10;s13;;s16;s20s21;s11d19;s12s19;s17s20;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s24;s25;/rC:-2.6025,1.4957,0;-3.5034,9.006,0;-1.7328,1.002,0;-2.6068,2.5009,0;-3.4947,8.0061,0;-2.6358,9.5137,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-1.7596,8.0162,0;;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;-1.7595,9.0214,0;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;-.8964,9.5264,0;-3.034,1.2432,0;-3.9382,9.2529,0;-1.7306,.502,0;-3.0417,2.7477,0;-3.9263,7.7535,0;-2.6402,10.0137,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-1.3259,7.7675,0;-.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 CHEMBL5196608

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196608.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196608.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196608.sdf

Formula	C₂₂H₁₈FN₃O
MW	359.4
InChIKey	RBDSXRCLWULELC-PWIKPTQSNA-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	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	4.18
logP	5.0133
PSA	57.78
MR	105.094
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.20811
PM7_Total_Energy_ev	-4264.20756
PM7_Electronic_Energy_ev	-33866.8557
PM7_Dipole_Debye	3.92711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	350.88
PM7_COSMO_Volue_cubic_ang	435.33
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.8115
PM7_Electronigativity_ev	4.8115
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.7662244294419884
OPENEYE_Name	~{N}-(3-fluorophenyl)-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILES	c1cc(cc(c1)CCC(=O)Nc2cccc(c2)F)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1cccc(c1)F)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C22H18FN3O/c23-19-5-2-6-20(13-19)26-21(27)8-7-15-3-1-4-16(11-15)18-12-17-9-10-24-22(17)25-14-18/h1-6,9-14H,7-8H2,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C22H18FN3O/c23-19-5-2-6-20(13-19)26-21(27)8-7-15-3-1-4-16(11-15)18-12-17-9-10-24-22(17)25-14-18/h1-6,9-14H,7-8H2,(H,24,25)(H,26,27)
AuxInfo	1/1/N:1,2,4,3,6,5,21,22,7,12,9,8,10,11,16,14,13,15,18,17,20,19,27,24,23,25,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;;d7;s7d8;s3d9;s8d11s14;d4s9;s5d10;d6s10;s13;;s16;s20s21;s11d19;s12s19;s17s20;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s24;s25;/rC:-2.6025,1.4957,0;-3.5034,9.006,0;-1.7328,1.002,0;-2.6068,2.5009,0;-3.4947,8.0061,0;-2.6358,9.5137,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-1.7596,8.0162,0;;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;-1.7595,9.0214,0;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;-.8964,9.5264,0;-3.034,1.2432,0;-3.9382,9.2529,0;-1.7306,.502,0;-3.0417,2.7477,0;-3.9263,7.7535,0;-2.6402,10.0137,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-1.3259,7.7675,0;-.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	CHEMBL5196608
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196608.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196608.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196608.sdf