CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199633 (2542613)

Formula C₂₄H₁₈F₃N₃O

MW 421.43

InChIKey XZMCGAICYJEBRX-XYULLFFJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

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 1

XLogP3 0

XLogP 5.81

logP 6.282

PSA 57.78

MR 115.422

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.87162

PM7_Total_Energy_ev -5441.37017

PM7_Electronic_Energy_ev -39038.14325

PM7_Dipole_Debye 3.28653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 431.05

PM7_COSMO_Volue_cubic_ang 471.89

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 3.113069667115408

OPENEYE_Name (~{E})-~{N}-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide

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

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)C)/C=C/c1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C24H18F3N3O/c1-15-5-7-20(13-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(11-16)19-12-18-9-10-28-23(18)29-14-19/h2-14H,1H3,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C24H18F3N3O/c1-15-5-7-20(13-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(11-16)19-12-18-9-10-28-23(18)29-14-19/h2-14H,1H3,(H,28,29)(H,30,31)/b8-6+

AuxInfo 1/1/N:23,1,3,2,4,20,5,21,6,11,8,7,9,10,16,15,13,12,14,18,17,22,19,24,29,30,31,26,25,27,28/E:(25,26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s4;s9d16;s5d9;s12;s15;w20;s21;s16;s17;s10d19;s11s19;s18s22;d22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s23;s26;s27;/rC:-1.7372,3.0046,0;-.8718,2.5033,0;-2.607,2.5007,0;-5.2128,4.7547,0;-5.2113,3.7495,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-6.9463,3.7469,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.6114,1.4956,0;-6.081,5.2509,0;-6.9478,4.7521,0;-6.0781,3.2405,0;1.736,-.0013,0;-3.4767,.9943,0;-4.3435,1.493,0;-5.2088,.9918,0;-6.0836,7.0009,0;-7.8138,5.2521,0;.868,-.4979,0;2.6938,-.3126,0;-6.0755,1.4905,0;-5.2073,-.0082,0;-8.3138,4.3861,0;-7.3138,6.1182,0;-8.6798,5.7521,0;-1.7372,3.5046,0;-.4392,2.7539,0;-3.0396,2.7513,0;-4.7805,5.0059,0;-4.7772,3.5014,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-7.3797,3.4976,0;-.4327,-.2506,0;3.7858,.5022,0;-3.476,.4943,0;-4.3442,1.993,0;-6.5836,7.0002,0;-5.5836,7.0016,0;-6.0843,7.5009,0;2.8483,-.7881,0;-6.5082,1.2399,0;

Duplicates CHEMBL5199633

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199633.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199633.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199633.sdf

Formula	C₂₄H₁₈F₃N₃O
MW	421.43
InChIKey	XZMCGAICYJEBRX-XYULLFFJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
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	1
XLogP3	0
XLogP	5.81
logP	6.282
PSA	57.78
MR	115.422
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.87162
PM7_Total_Energy_ev	-5441.37017
PM7_Electronic_Energy_ev	-39038.14325
PM7_Dipole_Debye	3.28653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	431.05
PM7_COSMO_Volue_cubic_ang	471.89
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	3.113069667115408
OPENEYE_Name	(~{E})-~{N}-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)C=CC(=O)Nc2ccc(c(c2)C(F)(F)F)C)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)C)/C=C/c1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C24H18F3N3O/c1-15-5-7-20(13-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(11-16)19-12-18-9-10-28-23(18)29-14-19/h2-14H,1H3,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C24H18F3N3O/c1-15-5-7-20(13-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(11-16)19-12-18-9-10-28-23(18)29-14-19/h2-14H,1H3,(H,28,29)(H,30,31)/b8-6+
AuxInfo	1/1/N:23,1,3,2,4,20,5,21,6,11,8,7,9,10,16,15,13,12,14,18,17,22,19,24,29,30,31,26,25,27,28/E:(25,26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s6d7;s2d8;s7d10s13;d3s8;s4;s9d16;s5d9;s12;s15;w20;s21;s16;s17;s10d19;s11s19;s18s22;d22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s23;s23;s23;s26;s27;/rC:-1.7372,3.0046,0;-.8718,2.5033,0;-2.607,2.5007,0;-5.2128,4.7547,0;-5.2113,3.7495,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-6.9463,3.7469,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-2.6114,1.4956,0;-6.081,5.2509,0;-6.9478,4.7521,0;-6.0781,3.2405,0;1.736,-.0013,0;-3.4767,.9943,0;-4.3435,1.493,0;-5.2088,.9918,0;-6.0836,7.0009,0;-7.8138,5.2521,0;.868,-.4979,0;2.6938,-.3126,0;-6.0755,1.4905,0;-5.2073,-.0082,0;-8.3138,4.3861,0;-7.3138,6.1182,0;-8.6798,5.7521,0;-1.7372,3.5046,0;-.4392,2.7539,0;-3.0396,2.7513,0;-4.7805,5.0059,0;-4.7772,3.5014,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-7.3797,3.4976,0;-.4327,-.2506,0;3.7858,.5022,0;-3.476,.4943,0;-4.3442,1.993,0;-6.5836,7.0002,0;-5.5836,7.0016,0;-6.0843,7.5009,0;2.8483,-.7881,0;-6.5082,1.2399,0;
Duplicates	CHEMBL5199633
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199633.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199633.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199633.sdf