CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189786 (2531908)

Formula C₂₃H₁₉F₃N₄O

MW 424.43

InChIKey IQZXBFILOCUANI-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 5.5964

PSA 70.67

MR 112.899

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.81995

PM7_Total_Energy_ev -5518.21517

PM7_Electronic_Energy_ev -45604.25174

PM7_Dipole_Debye 3.93182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 372.73

PM7_COSMO_Volue_cubic_ang 493.94

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 3.1389925772694087

OPENEYE_Name ~{N}-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-(1~{H}-pyrazolo[3,4-b]pyridin-5-yl)phenyl]propanamide

SMILES c1cc(cc(c1)CCC(=O)Nc2ccc(c(c2)C(F)(F)F)C)c3cc4cn[nH]c4nc3

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)C)CCc1cccc(c1)c1cnc2c(c1)cn[nH]2

InChI 1/C23H19F3N4O/c1-14-5-7-19(11-20(14)23(24,25)26)29-21(31)8-6-15-3-2-4-16(9-15)17-10-18-13-28-30-22(18)27-12-17/h2-5,7,9-13H,6,8H2,1H3,(H,29,31)(H,27,28,30)/f/h29-30H

InChI_3D 1S/C23H19F3N4O/c1-14-5-7-19(11-20(14)23(24,25)26)29-21(31)8-6-15-3-2-4-16(9-15)17-10-18-13-28-30-22(18)27-12-17/h2-5,7,9-13H,6,8H2,1H3,(H,29,31)(H,27,28,30)

AuxInfo 1/1/N:20,1,3,2,4,21,5,22,7,6,8,10,9,15,14,12,13,11,17,16,19,18,23,29,30,31,24,25,27,26,28/E:(24,25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6s9;s2d7;s6d10s12;d3s7;s4;s8d15;s5d8;s11;;s15;s14;s19s21;s16;s10d18;d9;s18s25;s17s19;d19;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s26;s27;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-5.0044,4.1154,0;-4.1361,4.6218,0;.868,1.5137,0;-.8719,2.5085,0;-5.0102,6.1206,0;2.6938,1.3168,0;;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-5.8712,4.6142,0;-5.8785,5.6142,0;-4.1346,5.627,0;1.736,-.0013,0;-1.7547,6.0124,0;-7.3829,3.7326,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-6.7474,6.1091,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-6.2524,6.9781,0;-7.2424,5.2402,0;-7.6163,6.6041,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.003,3.6154,0;-3.7027,4.3724,0;.868,2.0137,0;-.4392,2.7591,0;-5.0138,6.6206,0;2.8483,1.7923,0;-.4327,-.2506,0;-7.6348,4.1645,0;-7.131,3.3007,0;-7.8149,3.4807,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-2.625,7.0086,0;

Duplicates CHEMBL5189786

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189786.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189786.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189786.sdf

Formula	C₂₃H₁₉F₃N₄O
MW	424.43
InChIKey	IQZXBFILOCUANI-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	5.5964
PSA	70.67
MR	112.899
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.81995
PM7_Total_Energy_ev	-5518.21517
PM7_Electronic_Energy_ev	-45604.25174
PM7_Dipole_Debye	3.93182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	372.73
PM7_COSMO_Volue_cubic_ang	493.94
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	3.1389925772694087
OPENEYE_Name	~{N}-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-(1~{H}-pyrazolo[3,4-b]pyridin-5-yl)phenyl]propanamide
SMILES	c1cc(cc(c1)CCC(=O)Nc2ccc(c(c2)C(F)(F)F)C)c3cc4cn[nH]c4nc3
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)C)CCc1cccc(c1)c1cnc2c(c1)cn[nH]2
InChI	1/C23H19F3N4O/c1-14-5-7-19(11-20(14)23(24,25)26)29-21(31)8-6-15-3-2-4-16(9-15)17-10-18-13-28-30-22(18)27-12-17/h2-5,7,9-13H,6,8H2,1H3,(H,29,31)(H,27,28,30)/f/h29-30H
InChI_3D	1S/C23H19F3N4O/c1-14-5-7-19(11-20(14)23(24,25)26)29-21(31)8-6-15-3-2-4-16(9-15)17-10-18-13-28-30-22(18)27-12-17/h2-5,7,9-13H,6,8H2,1H3,(H,29,31)(H,27,28,30)
AuxInfo	1/1/N:20,1,3,2,4,21,5,22,7,6,8,10,9,15,14,12,13,11,17,16,19,18,23,29,30,31,24,25,27,26,28/E:(24,25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6s9;s2d7;s6d10s12;d3s7;s4;s8d15;s5d8;s11;;s15;s14;s19s21;s16;s10d18;d9;s18s25;s17s19;d19;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s26;s27;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-5.0044,4.1154,0;-4.1361,4.6218,0;.868,1.5137,0;-.8719,2.5085,0;-5.0102,6.1206,0;2.6938,1.3168,0;;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-5.8712,4.6142,0;-5.8785,5.6142,0;-4.1346,5.627,0;1.736,-.0013,0;-1.7547,6.0124,0;-7.3829,3.7326,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-6.7474,6.1091,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-6.2524,6.9781,0;-7.2424,5.2402,0;-7.6163,6.6041,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.003,3.6154,0;-3.7027,4.3724,0;.868,2.0137,0;-.4392,2.7591,0;-5.0138,6.6206,0;2.8483,1.7923,0;-.4327,-.2506,0;-7.6348,4.1645,0;-7.131,3.3007,0;-7.8149,3.4807,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-2.625,7.0086,0;
Duplicates	CHEMBL5189786
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189786.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189786.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189786.sdf