CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188756 (2530751)

Formula C₂₂H₁₅ClF₃N₃O

MW 429.83

InChIKey KPIMOKGCFYJIRU-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.48

logP 6.1563

PSA 57.78

MR 110.341

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.44216

PM7_Total_Energy_ev -5422.63456

PM7_Electronic_Energy_ev -39232.34313

PM7_Dipole_Debye 4.8367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 412.94

PM7_COSMO_Volue_cubic_ang 462.25

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 3.2469488713041343

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

SMILES c1cc(cc(c1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)Cc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C22H15ClF3N3O/c23-19-5-4-17(11-18(19)22(24,25)26)29-20(30)9-13-2-1-3-14(8-13)16-10-15-6-7-27-21(15)28-12-16/h1-8,10-12H,9H2,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C22H15ClF3N3O/c23-19-5-4-17(11-18(19)22(24,25)26)29-20(30)9-13-2-1-3-14(8-13)16-10-15-6-7-27-21(15)28-12-16/h1-8,10-12H,9H2,(H,27,28)(H,29,30)

AuxInfo 1/1/N:1,3,2,4,5,6,11,8,21,7,9,10,15,13,12,14,17,16,18,20,19,22,30,27,28,29,24,23,25,26/E:(24,25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOFFFClHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s9;s4d9;s5d16;s12;;s15s20;s16;s10d19;s11s19;s17s20;d20;s22;s22;s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s24;s25;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-3.4925,7.0023,0;-3.4969,8.0075,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-1.7575,7.0098,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-1.7619,8.015,0;-2.6228,6.5086,0;-2.6316,8.5189,0;1.736,-.0013,0;-1.7503,5.0124,0;-1.7459,4.0124,0;-.8966,8.5163,0;.868,-.4979,0;2.6938,-.3126,0;-2.6185,5.5086,0;-.8865,5.5161,0;-1.3978,9.3816,0;-.3954,7.6509,0;-.0313,9.0175,0;-2.636,9.5189,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-3.9241,6.7498,0;-3.9317,8.2543,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-1.3238,6.7611,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;2.8483,-.7881,0;-3.0504,5.2567,0;

Duplicates CHEMBL5188756

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188756.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188756.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188756.sdf

Formula	C₂₂H₁₅ClF₃N₃O
MW	429.83
InChIKey	KPIMOKGCFYJIRU-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.48
logP	6.1563
PSA	57.78
MR	110.341
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.44216
PM7_Total_Energy_ev	-5422.63456
PM7_Electronic_Energy_ev	-39232.34313
PM7_Dipole_Debye	4.8367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	412.94
PM7_COSMO_Volue_cubic_ang	462.25
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	3.2469488713041343
OPENEYE_Name	~{N}-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
SMILES	c1cc(cc(c1)CC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)Cc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C22H15ClF3N3O/c23-19-5-4-17(11-18(19)22(24,25)26)29-20(30)9-13-2-1-3-14(8-13)16-10-15-6-7-27-21(15)28-12-16/h1-8,10-12H,9H2,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C22H15ClF3N3O/c23-19-5-4-17(11-18(19)22(24,25)26)29-20(30)9-13-2-1-3-14(8-13)16-10-15-6-7-27-21(15)28-12-16/h1-8,10-12H,9H2,(H,27,28)(H,29,30)
AuxInfo	1/1/N:1,3,2,4,5,6,11,8,21,7,9,10,15,13,12,14,17,16,18,20,19,22,30,27,28,29,24,23,25,26/E:(24,25,26)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNOFFFClHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s9;s4d9;s5d16;s12;;s15s20;s16;s10d19;s11s19;s17s20;d20;s22;s22;s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s24;s25;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-3.4925,7.0023,0;-3.4969,8.0075,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-1.7575,7.0098,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-1.7619,8.015,0;-2.6228,6.5086,0;-2.6316,8.5189,0;1.736,-.0013,0;-1.7503,5.0124,0;-1.7459,4.0124,0;-.8966,8.5163,0;.868,-.4979,0;2.6938,-.3126,0;-2.6185,5.5086,0;-.8865,5.5161,0;-1.3978,9.3816,0;-.3954,7.6509,0;-.0313,9.0175,0;-2.636,9.5189,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-3.9241,6.7498,0;-3.9317,8.2543,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-1.3238,6.7611,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;2.8483,-.7881,0;-3.0504,5.2567,0;
Duplicates	CHEMBL5188756
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188756.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188756.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188756.sdf