CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192875 (2535321)

Formula C₂₃H₁₉F₃N₄O

MW 424.43

InChIKey SDEMURRBPBVFGE-IGBJZSFZNA-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 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 5.7537

PSA 69.81

MR 114.637

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.01756

PM7_Total_Energy_ev -5518.55973

PM7_Electronic_Energy_ev -39962.8049

PM7_Dipole_Debye 1.81029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.335

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 431.34

PM7_COSMO_Volue_cubic_ang 472.04

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.335

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 2.839637176738577

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

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

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)C)CNc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C23H19F3N4O/c1-14-5-6-19(11-20(14)23(24,25)26)30-21(31)13-28-18-4-2-3-15(10-18)17-9-16-7-8-27-22(16)29-12-17/h2-12,28H,13H2,1H3,(H,27,29)(H,30,31)/f/h27,30H

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

AuxInfo 1/1/N:21,1,2,4,3,5,6,11,7,8,9,10,22,15,13,12,14,17,18,16,20,19,23,29,30,31,25,27,24,26,28/E:(24,25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s9d15;d4s8;s5d9;s12;;s15;s20;s16;s10d19;s11s19;s18s20;s17s22;d20;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s25;s26;s27;/rC:-1.7372,3.0046,0;-.8718,2.5033,0;-7.8224,3.4931,0;-2.607,2.5007,0;-6.9511,2.9918,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-6.0858,4.4956,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-7.821,4.4932,0;-6.9571,4.9969,0;-2.6114,1.4956,0;-6.0784,3.4905,0;1.736,-.0013,0;-5.2102,1.9918,0;-9.3378,5.3659,0;-4.3435,1.493,0;-6.96,5.9969,0;.868,-.4979,0;2.6938,-.3126,0;-5.2117,2.9918,0;-3.4767,.9943,0;-6.0755,1.4905,0;-5.96,5.9999,0;-7.96,5.994,0;-6.9629,6.9969,0;-1.7372,3.5046,0;-.4392,2.7539,0;-8.2554,3.2431,0;-3.0396,2.7513,0;-6.9519,2.4918,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-5.6539,4.7475,0;-.4327,-.2506,0;3.7858,.5022,0;-9.0884,5.7993,0;-9.5872,4.9326,0;-9.7712,5.6153,0;-4.5928,1.0597,0;-4.0941,1.9264,0;2.8483,-.7881,0;-4.779,3.2424,0;-3.476,.4943,0;

Duplicates CHEMBL5192875

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192875.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192875.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192875.sdf

Formula	C₂₃H₁₉F₃N₄O
MW	424.43
InChIKey	SDEMURRBPBVFGE-IGBJZSFZNA-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	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	5.7537
PSA	69.81
MR	114.637
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.01756
PM7_Total_Energy_ev	-5518.55973
PM7_Electronic_Energy_ev	-39962.8049
PM7_Dipole_Debye	1.81029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.335
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	431.34
PM7_COSMO_Volue_cubic_ang	472.04
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.335
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	2.839637176738577
OPENEYE_Name	~{N}-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)anilino]acetamide
SMILES	c1cc(cc(c1)NCC(=O)Nc2ccc(c(c2)C(F)(F)F)C)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)C)CNc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C23H19F3N4O/c1-14-5-6-19(11-20(14)23(24,25)26)30-21(31)13-28-18-4-2-3-15(10-18)17-9-16-7-8-27-22(16)29-12-17/h2-12,28H,13H2,1H3,(H,27,29)(H,30,31)/f/h27,30H
InChI_3D	1S/C23H19F3N4O/c1-14-5-6-19(11-20(14)23(24,25)26)30-21(31)13-28-18-4-2-3-15(10-18)17-9-16-7-8-27-22(16)29-12-17/h2-12,28H,13H2,1H3,(H,27,29)(H,30,31)
AuxInfo	1/1/N:21,1,2,4,3,5,6,11,7,8,9,10,22,15,13,12,14,17,18,16,20,19,23,29,30,31,25,27,24,26,28/E:(24,25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;;d6;s6d7;s2d8;s7d10s13;s3;s9d15;d4s8;s5d9;s12;;s15;s20;s16;s10d19;s11s19;s18s20;s17s22;d20;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s25;s26;s27;/rC:-1.7372,3.0046,0;-.8718,2.5033,0;-7.8224,3.4931,0;-2.607,2.5007,0;-6.9511,2.9918,0;2.6938,1.3168,0;.868,1.5137,0;-1.7373,.9994,0;-6.0858,4.4956,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-7.821,4.4932,0;-6.9571,4.9969,0;-2.6114,1.4956,0;-6.0784,3.4905,0;1.736,-.0013,0;-5.2102,1.9918,0;-9.3378,5.3659,0;-4.3435,1.493,0;-6.96,5.9969,0;.868,-.4979,0;2.6938,-.3126,0;-5.2117,2.9918,0;-3.4767,.9943,0;-6.0755,1.4905,0;-5.96,5.9999,0;-7.96,5.994,0;-6.9629,6.9969,0;-1.7372,3.5046,0;-.4392,2.7539,0;-8.2554,3.2431,0;-3.0396,2.7513,0;-6.9519,2.4918,0;2.8483,1.7923,0;.868,2.0137,0;-1.7351,.4994,0;-5.6539,4.7475,0;-.4327,-.2506,0;3.7858,.5022,0;-9.0884,5.7993,0;-9.5872,4.9326,0;-9.7712,5.6153,0;-4.5928,1.0597,0;-4.0941,1.9264,0;2.8483,-.7881,0;-4.779,3.2424,0;-3.476,.4943,0;
Duplicates	CHEMBL5192875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192875.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192875.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192875.sdf