CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187424 (2529337)

Formula C₂₄H₂₀F₃N₃O

MW 423.44

InChIKey URIZOEUIINVZBC-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

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 5.24

logP 6.2014

PSA 57.78

MR 115.104

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.16083

PM7_Total_Energy_ev -5469.04396

PM7_Electronic_Energy_ev -46439.34081

PM7_Dipole_Debye 7.27685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 362.91

PM7_COSMO_Volue_cubic_ang 502.69

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 2.655849866358887

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

SMILES c1cc(cc(c1)CCC(=O)Nc2ccc(c(c2)C(F)(F)F)C)c3ccnc4c3cc[nH]4

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)C)CCc1cccc(c1)c1ccnc2c1cc[nH]2

InChI 1/C24H20F3N3O/c1-15-5-7-18(14-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(13-16)19-9-11-28-23-20(19)10-12-29-23/h2-5,7,9-14H,6,8H2,1H3,(H,28,29)(H,30,31)/f/h29-30H

InChI_3D 1S/C24H20F3N3O/c1-15-5-7-18(14-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(13-16)19-9-11-28-23-20(19)10-12-29-23/h2-5,7,9-14H,6,8H2,1H3,(H,28,29)(H,30,31)

AuxInfo 1/1/N:21,1,3,2,4,22,5,23,6,7,10,11,8,9,16,15,13,18,14,12,17,20,19,24,29,30,31,25,26,27,28/E:(25,26,27)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;d6;d7;s7;s2d8;s6d12s13;d3s8;s4;s9d16;s5d9;s12;;s16;s15;s20s22;s17;s10d19;s11s19;s18s20;d20;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s26;s27;/rC:-.0017,3.0092,0;.0027,2.0092,0;.8681,3.5131,0;6.946,6.0296,0;6.0762,5.5258,0;;2.6938,.311,0;1.7378,2.0118,0;5.2065,7.0271,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;1.7423,3.0169,0;6.9416,7.0296,0;6.0763,7.5309,0;5.202,6.0219,0;1.736,-1.0071,0;4.3382,4.5207,0;7.8069,7.5309,0;2.6076,3.5182,0;3.4729,4.0194,0;6.0763,9.2809,0;.868,-1.5037,0;2.6938,-1.3184,0;4.3367,5.5207,0;5.2049,4.0219,0;5.0763,9.2809,0;7.0763,9.2809,0;6.0763,10.2809,0;-.4354,3.2579,0;-.43,1.7585,0;.8659,4.0131,0;7.3797,5.7809,0;6.0784,5.0258,0;-.4337,.2487,0;2.8483,.7865,0;2.1704,1.7611,0;4.7739,7.2777,0;-.4327,-1.2564,0;3.7858,-.5036,0;7.5563,7.9635,0;8.0575,7.0983,0;8.2396,7.7815,0;2.3569,3.9508,0;2.8582,3.0855,0;3.7235,3.5868,0;3.2222,4.4521,0;2.8483,-1.7939,0;3.9033,5.77,0;

Duplicates CHEMBL5187424

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187424.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187424.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187424.sdf

Formula	C₂₄H₂₀F₃N₃O
MW	423.44
InChIKey	URIZOEUIINVZBC-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
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	5.24
logP	6.2014
PSA	57.78
MR	115.104
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.16083
PM7_Total_Energy_ev	-5469.04396
PM7_Electronic_Energy_ev	-46439.34081
PM7_Dipole_Debye	7.27685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	362.91
PM7_COSMO_Volue_cubic_ang	502.69
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	2.655849866358887
OPENEYE_Name	~{N}-[4-methyl-3-(trifluoromethyl)phenyl]-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)phenyl]propanamide
SMILES	c1cc(cc(c1)CCC(=O)Nc2ccc(c(c2)C(F)(F)F)C)c3ccnc4c3cc[nH]4
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)C)CCc1cccc(c1)c1ccnc2c1cc[nH]2
InChI	1/C24H20F3N3O/c1-15-5-7-18(14-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(13-16)19-9-11-28-23-20(19)10-12-29-23/h2-5,7,9-14H,6,8H2,1H3,(H,28,29)(H,30,31)/f/h29-30H
InChI_3D	1S/C24H20F3N3O/c1-15-5-7-18(14-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(13-16)19-9-11-28-23-20(19)10-12-29-23/h2-5,7,9-14H,6,8H2,1H3,(H,28,29)(H,30,31)
AuxInfo	1/1/N:21,1,3,2,4,22,5,23,6,7,10,11,8,9,16,15,13,18,14,12,17,20,19,24,29,30,31,25,26,27,28/E:(25,26,27)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;d6;d7;s7;s2d8;s6d12s13;d3s8;s4;s9d16;s5d9;s12;;s16;s15;s20s22;s17;s10d19;s11s19;s18s20;d20;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s26;s27;/rC:-.0017,3.0092,0;.0027,2.0092,0;.8681,3.5131,0;6.946,6.0296,0;6.0762,5.5258,0;;2.6938,.311,0;1.7378,2.0118,0;5.2065,7.0271,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;1.7423,3.0169,0;6.9416,7.0296,0;6.0763,7.5309,0;5.202,6.0219,0;1.736,-1.0071,0;4.3382,4.5207,0;7.8069,7.5309,0;2.6076,3.5182,0;3.4729,4.0194,0;6.0763,9.2809,0;.868,-1.5037,0;2.6938,-1.3184,0;4.3367,5.5207,0;5.2049,4.0219,0;5.0763,9.2809,0;7.0763,9.2809,0;6.0763,10.2809,0;-.4354,3.2579,0;-.43,1.7585,0;.8659,4.0131,0;7.3797,5.7809,0;6.0784,5.0258,0;-.4337,.2487,0;2.8483,.7865,0;2.1704,1.7611,0;4.7739,7.2777,0;-.4327,-1.2564,0;3.7858,-.5036,0;7.5563,7.9635,0;8.0575,7.0983,0;8.2396,7.7815,0;2.3569,3.9508,0;2.8582,3.0855,0;3.7235,3.5868,0;3.2222,4.4521,0;2.8483,-1.7939,0;3.9033,5.77,0;
Duplicates	CHEMBL5187424
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187424.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187424.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187424.sdf