CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189803 (2531928)

Formula C₂₂H₁₈FN₃O

MW 359.4

InChIKey NQHZMEVRVIKPTK-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 2.92329

PM7_Total_Energy_ev -4264.17853

PM7_Electronic_Energy_ev -33821.49727

PM7_Dipole_Debye 2.92101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 349.48

PM7_COSMO_Volue_cubic_ang 435.76

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 2.7496608402055696

OPENEYE_Name ~{N}-(4-fluorophenyl)-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide

SMILES c1cc(cc(c1)CCC(=O)Nc2ccc(cc2)F)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1ccc(cc1)F)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2

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

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

AuxInfo 1/1/N:1,3,2,21,6,7,4,5,22,8,12,10,9,11,16,14,13,15,18,17,20,19,27,24,23,25,26/E:(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;;d8;s8d9;s2d10;s9d11s14;d3s10;s4d5;s6d7;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;-1.7328,1.002,0;-2.6068,2.5009,0;-3.4969,8.0023,0;-1.7619,8.0098,0;-3.5013,9.0075,0;-1.7663,9.015,0;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;-1.7416,3.0124,0;-2.6272,7.5086,0;-2.636,9.5189,0;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;-2.6403,10.5189,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-3.9284,7.7498,0;-1.3282,7.7611,0;-3.9361,9.2543,0;-1.3336,9.2656,0;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;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-3.0548,6.2567,0;

Duplicates CHEMBL5189803

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189803.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189803.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189803.sdf

Formula	C₂₂H₁₈FN₃O
MW	359.4
InChIKey	NQHZMEVRVIKPTK-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	2.92329
PM7_Total_Energy_ev	-4264.17853
PM7_Electronic_Energy_ev	-33821.49727
PM7_Dipole_Debye	2.92101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	349.48
PM7_COSMO_Volue_cubic_ang	435.76
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	2.7496608402055696
OPENEYE_Name	~{N}-(4-fluorophenyl)-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILES	c1cc(cc(c1)CCC(=O)Nc2ccc(cc2)F)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1ccc(cc1)F)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C22H18FN3O/c23-19-5-7-20(8-6-19)26-21(27)9-4-15-2-1-3-16(12-15)18-13-17-10-11-24-22(17)25-14-18/h1-3,5-8,10-14H,4,9H2,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C22H18FN3O/c23-19-5-7-20(8-6-19)26-21(27)9-4-15-2-1-3-16(12-15)18-13-17-10-11-24-22(17)25-14-18/h1-3,5-8,10-14H,4,9H2,(H,24,25)(H,26,27)
AuxInfo	1/1/N:1,3,2,21,6,7,4,5,22,8,12,10,9,11,16,14,13,15,18,17,20,19,27,24,23,25,26/E:(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;;d8;s8d9;s2d10;s9d11s14;d3s10;s4d5;s6d7;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;-1.7328,1.002,0;-2.6068,2.5009,0;-3.4969,8.0023,0;-1.7619,8.0098,0;-3.5013,9.0075,0;-1.7663,9.015,0;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;-1.7416,3.0124,0;-2.6272,7.5086,0;-2.636,9.5189,0;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;-2.6403,10.5189,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-3.9284,7.7498,0;-1.3282,7.7611,0;-3.9361,9.2543,0;-1.3336,9.2656,0;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;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-3.0548,6.2567,0;
Duplicates	CHEMBL5189803
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189803.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189803.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189803.sdf