CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189290 (2531352)

Formula C₂₂H₂₂F₂N₄O₂

MW 412.44

InChIKey DTKJRMMWEXPPEW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.7512

PSA 68.44

MR 118.662

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.18877

PM7_Total_Energy_ev -5265.87127

PM7_Electronic_Energy_ev -39880.69551

PM7_Dipole_Debye 2.37786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 422.94

PM7_COSMO_Volue_cubic_ang 467.87

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 3.0361495336442372

OPENEYE_Name ~{N}-[3-(4-acetylpiperazin-1-yl)-5-fluoro-phenyl]-4-fluoro-7-methyl-1~{H}-indole-2-carboxamide

SMILES c1cc(c2cc([nH]c2c1C)C(=O)Nc3cc(cc(c3)F)N4CCN(CC4)C(=O)C)F

Canonical_SMILES Fc1cc(cc(c1)N1CCN(CC1)C(=O)C)NC(=O)c1[nH]c2c(c1)c(F)ccc2C

InChI 1/C22H22F2N4O2/c1-13-3-4-19(24)18-12-20(26-21(13)18)22(30)25-16-9-15(23)10-17(11-16)28-7-5-27(6-8-28)14(2)29/h3-4,9-12,26H,5-8H2,1-2H3,(H,25,30)/f/h25H

InChI_3D 1S/C22H22F2N4O2/c1-13-3-4-19(24)18-12-20(26-21(13)18)22(30)25-16-9-15(23)10-17(11-16)28-7-5-27(6-8-28)14(2)29/h3-4,9-12,26H,5-8H2,1-2H3,(H,25,30)

AuxInfo 1/1/N:21,22,1,2,19,20,17,18,6,5,4,3,8,16,13,11,10,7,12,14,9,15,30,29,26,23,25,24,28,27/E:(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1;s7d8;d4s5;s4d6;s2d7;d5s6;d3;s14;;;;s17;s18;s8;s16;s9s14;s10s17s18;s16s19s20;s11s15;d15;d16;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s26;/rC:0,1.0058,0;;2.6938,-.3125,0;6.287,2.2338,0;7.7909,1.3685,0;6.2897,.4987,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;7.287,2.2382,0;5.7857,1.3685,0;.868,-.4978,0;7.2948,.4943,0;3.2858,.5023,0;4.2858,.5024,0;9.2818,5.7171,0;7.2795,3.9689,0;8.7844,3.1059,0;7.7795,4.8408,0;9.2844,3.9779,0;.868,2.5138,0;10.2818,5.7201,0;2.6938,1.3169,0;7.7844,3.1057,0;8.7844,4.8496,0;4.7857,1.3684,0;4.7859,-.3636,0;8.7792,6.5816,0;.8675,-1.4978,0;7.7961,-.371,0;-.4337,1.2545,0;-.4327,-.2506,0;2.8483,-.788,0;6.0363,2.6665,0;8.2909,1.3707,0;6.039,.066,0;6.898,3.6457,0;6.8952,4.2888,0;9.2546,2.9359,0;8.6981,2.6134,0;7.3088,5.0095,0;7.8629,5.3338,0;9.6677,4.2989,0;9.6677,3.6569,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;10.2803,6.22,0;10.2833,5.2201,0;10.7818,5.7215,0;2.8483,1.7924,0;4.5357,1.8014,0;

Duplicates CHEMBL5189290

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189290.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189290.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189290.sdf

Formula	C₂₂H₂₂F₂N₄O₂
MW	412.44
InChIKey	DTKJRMMWEXPPEW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.7512
PSA	68.44
MR	118.662
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.18877
PM7_Total_Energy_ev	-5265.87127
PM7_Electronic_Energy_ev	-39880.69551
PM7_Dipole_Debye	2.37786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	422.94
PM7_COSMO_Volue_cubic_ang	467.87
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	3.0361495336442372
OPENEYE_Name	~{N}-[3-(4-acetylpiperazin-1-yl)-5-fluoro-phenyl]-4-fluoro-7-methyl-1~{H}-indole-2-carboxamide
SMILES	c1cc(c2cc([nH]c2c1C)C(=O)Nc3cc(cc(c3)F)N4CCN(CC4)C(=O)C)F
Canonical_SMILES	Fc1cc(cc(c1)N1CCN(CC1)C(=O)C)NC(=O)c1[nH]c2c(c1)c(F)ccc2C
InChI	1/C22H22F2N4O2/c1-13-3-4-19(24)18-12-20(26-21(13)18)22(30)25-16-9-15(23)10-17(11-16)28-7-5-27(6-8-28)14(2)29/h3-4,9-12,26H,5-8H2,1-2H3,(H,25,30)/f/h25H
InChI_3D	1S/C22H22F2N4O2/c1-13-3-4-19(24)18-12-20(26-21(13)18)22(30)25-16-9-15(23)10-17(11-16)28-7-5-27(6-8-28)14(2)29/h3-4,9-12,26H,5-8H2,1-2H3,(H,25,30)
AuxInfo	1/1/N:21,22,1,2,19,20,17,18,6,5,4,3,8,16,13,11,10,7,12,14,9,15,30,29,26,23,25,24,28,27/E:(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1;s7d8;d4s5;s4d6;s2d7;d5s6;d3;s14;;;;s17;s18;s8;s16;s9s14;s10s17s18;s16s19s20;s11s15;d15;d16;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s26;/rC:0,1.0058,0;;2.6938,-.3125,0;6.287,2.2338,0;7.7909,1.3685,0;6.2897,.4987,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;7.287,2.2382,0;5.7857,1.3685,0;.868,-.4978,0;7.2948,.4943,0;3.2858,.5023,0;4.2858,.5024,0;9.2818,5.7171,0;7.2795,3.9689,0;8.7844,3.1059,0;7.7795,4.8408,0;9.2844,3.9779,0;.868,2.5138,0;10.2818,5.7201,0;2.6938,1.3169,0;7.7844,3.1057,0;8.7844,4.8496,0;4.7857,1.3684,0;4.7859,-.3636,0;8.7792,6.5816,0;.8675,-1.4978,0;7.7961,-.371,0;-.4337,1.2545,0;-.4327,-.2506,0;2.8483,-.788,0;6.0363,2.6665,0;8.2909,1.3707,0;6.039,.066,0;6.898,3.6457,0;6.8952,4.2888,0;9.2546,2.9359,0;8.6981,2.6134,0;7.3088,5.0095,0;7.8629,5.3338,0;9.6677,4.2989,0;9.6677,3.6569,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;10.2803,6.22,0;10.2833,5.2201,0;10.7818,5.7215,0;2.8483,1.7924,0;4.5357,1.8014,0;
Duplicates	CHEMBL5189290
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189290.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189290.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189290.sdf