CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189528 (2531617)

Formula C₂₅H₂₂F₃N₃O₃

MW 469.47

InChIKey TYORNDNFTFMXSS-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 5.2641

PSA 87.24

MR 122.599

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.51129

PM7_Total_Energy_ev -6208.93074

PM7_Electronic_Energy_ev -53580.52567

PM7_Dipole_Debye 2.30945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 414.57

PM7_COSMO_Volue_cubic_ang 544.3

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 2.763414216587039

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

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

Canonical_SMILES OCCOc1ccc(cc1C(F)(F)F)NC(=O)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C25H22F3N3O3/c26-25(27,28)21-14-20(5-6-22(21)34-11-10-32)31-23(33)7-4-16-2-1-3-17(12-16)19-13-18-8-9-29-24(18)30-15-19/h1-3,5-6,8-9,12-15,32H,4,7,10-11H2,(H,29,30)(H,31,33)/f/h29,31H

InChI_3D 1S/C25H22F3N3O3/c26-25(27,28)21-14-20(5-6-22(21)34-11-10-32)31-23(33)7-4-16-2-1-3-17(12-16)19-13-18-8-9-29-24(18)30-15-19/h1-3,5-6,8-9,12-15,32H,4,7,10-11H2,(H,29,30)(H,31,33)

AuxInfo 1/1/N:1,3,2,21,4,5,22,6,11,23,24,8,7,9,10,15,13,12,14,17,16,18,20,19,25,32,33,34,27,26,28,30,29,31/E:(26,27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s9;s4d9;s5d16;s12;;s15;s20s21;;s23;s16;s10d19;s11s19;s17s20;d20;s23;s18s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s30;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-3.4969,8.0023,0;-3.5013,9.0075,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-1.7619,8.0098,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-1.7663,9.015,0;-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;-4.3767,11.5114,0;-3.5085,11.0151,0;-.901,9.5163,0;.868,-.4979,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-5.2449,12.0076,0;-2.6403,10.5189,0;-1.4022,10.3816,0;-.3997,8.6509,0;-.0356,10.0175,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-3.9284,7.7498,0;-3.9361,9.2543,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-1.3282,7.7611,0;-.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;-4.6248,11.0773,0;-4.1286,11.9455,0;-3.2604,11.4492,0;-3.7566,10.581,0;2.8483,-.7881,0;-3.0548,6.2567,0;-5.6769,11.7557,0;

Duplicates CHEMBL5189528

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189528.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189528.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189528.sdf

Formula	C₂₅H₂₂F₃N₃O₃
MW	469.47
InChIKey	TYORNDNFTFMXSS-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	5.2641
PSA	87.24
MR	122.599
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.51129
PM7_Total_Energy_ev	-6208.93074
PM7_Electronic_Energy_ev	-53580.52567
PM7_Dipole_Debye	2.30945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	414.57
PM7_COSMO_Volue_cubic_ang	544.3
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	2.763414216587039
OPENEYE_Name	~{N}-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILES	c1cc(cc(c1)CCC(=O)Nc2ccc(c(c2)C(F)(F)F)OCCO)c3cc4cc[nH]c4nc3
Canonical_SMILES	OCCOc1ccc(cc1C(F)(F)F)NC(=O)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C25H22F3N3O3/c26-25(27,28)21-14-20(5-6-22(21)34-11-10-32)31-23(33)7-4-16-2-1-3-17(12-16)19-13-18-8-9-29-24(18)30-15-19/h1-3,5-6,8-9,12-15,32H,4,7,10-11H2,(H,29,30)(H,31,33)/f/h29,31H
InChI_3D	1S/C25H22F3N3O3/c26-25(27,28)21-14-20(5-6-22(21)34-11-10-32)31-23(33)7-4-16-2-1-3-17(12-16)19-13-18-8-9-29-24(18)30-15-19/h1-3,5-6,8-9,12-15,32H,4,7,10-11H2,(H,29,30)(H,31,33)
AuxInfo	1/1/N:1,3,2,21,4,5,22,6,11,23,24,8,7,9,10,15,13,12,14,17,16,18,20,19,25,32,33,34,27,26,28,30,29,31/E:(26,27,28)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s9;s4d9;s5d16;s12;;s15;s20s21;;s23;s16;s10d19;s11s19;s17s20;d20;s23;s18s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s30;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-3.4969,8.0023,0;-3.5013,9.0075,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-1.7619,8.0098,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-1.7663,9.015,0;-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;-4.3767,11.5114,0;-3.5085,11.0151,0;-.901,9.5163,0;.868,-.4979,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-5.2449,12.0076,0;-2.6403,10.5189,0;-1.4022,10.3816,0;-.3997,8.6509,0;-.0356,10.0175,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-3.9284,7.7498,0;-3.9361,9.2543,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-1.3282,7.7611,0;-.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;-4.6248,11.0773,0;-4.1286,11.9455,0;-3.2604,11.4492,0;-3.7566,10.581,0;2.8483,-.7881,0;-3.0548,6.2567,0;-5.6769,11.7557,0;
Duplicates	CHEMBL5189528
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189528.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189528.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189528.sdf