CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194163_p0 (2536742)

Formula C₂₈H₂₀F₃N₅O

MW 499.5

InChIKey XNKLGYLNFISRHP-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.23

logP 5.8807

PSA 64.22

MR 133.884

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.89305

PM7_Total_Energy_ev -6329.41776

PM7_Electronic_Energy_ev -50063.56378

PM7_Dipole_Debye 5.28956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 511.2

PM7_COSMO_Volue_cubic_ang 564.89

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 3.159960445664666

OPENEYE_Name 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-~{N}-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

SMILES C(#Cc1cnc2n1nccc2)c3cc(ccc3C)C(=O)Nc4cc(cc(c4)n5ccc(c5)C)C(F)(F)F

Canonical_SMILES Cc1ccn(c1)c1cc(NC(=O)c2ccc(c(c2)C#Cc2cnc3n2nccc3)C)cc(c1)C(F)(F)F

InChI 1/C28H20F3N5O/c1-18-9-11-35(17-18)25-14-22(28(29,30)31)13-23(15-25)34-27(37)21-6-5-19(2)20(12-21)7-8-24-16-32-26-4-3-10-33-36(24)26/h3-6,9-17H,1-2H3,(H,34,37)/f/h34H

InChI_3D 1S/C28H20F3N5O/c1-18-9-11-35(17-18)25-14-22(28(29,30)31)13-23(15-25)34-27(37)21-6-5-19(2)20(12-21)7-8-24-16-32-26-4-3-10-33-36(24)26/h3-6,9-17H,1-2H3,(H,34,37)

AuxInfo 1/1/N:27,26,23,22,4,3,1,2,5,24,11,6,8,7,9,10,12,17,16,13,15,18,20,14,19,21,25,28,35,36,37,29,30,33,31,32,34/E:(29,30,31)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;;d5;;s1s6;s2d10;s3d6;s4d13;s5d12;d7s8;s7d9;d8s9;;s21;d22;s23;s15;s16;s17;s18;s10d21;d24;s11s12s19;s14s21s30;s20s25;d25;s28;s28;s28;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s24;s26;s26;s26;s27;s27;s27;s33;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.2317,-6.0814,0;4.9066,-5.3364,0;-3.3149,-7.6377,0;2.9459,-4.9166,0;-.4151,-8.6291,0;1.2367,-8.0978,0;-.0492,-6.933,0;3.2858,-.5036,0;-2.4476,-8.1354,0;-2.1108,-6.551,0;3.6207,-4.1716,0;2.6938,-1.3184,0;3.2548,-5.8677,0;4.6045,-4.3777,0;-3.1067,-6.6581,0;.5618,-8.8428,0;-.7241,-7.678,0;.9346,-7.1391,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.5834,-6.6089,0;5.2759,-3.6366,0;-3.7767,-5.9157,0;.8666,-9.7952,0;2.6938,.311,0;.868,-1.5037,0;-1.7019,-7.4686,0;1.736,-1.0071,0;1.6059,-6.398,0;2.8896,-7.5608,0;-.0858,-10.1,0;1.819,-9.4904,0;1.1714,-10.7477,0;4.3841,-6.5576,0;5.395,-5.4433,0;-3.7714,-7.8416,0;2.457,-4.8119,0;-.7508,-8.9997,0;1.7251,-8.2047,0;-.2037,-6.4575,0;3.7858,-.5036,0;-2.3956,-8.6327,0;-1.8614,-6.1176,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;5.6464,-3.9723,0;4.9053,-3.3009,0;5.6115,-3.266,0;-3.4055,-5.5807,0;-4.1479,-6.2507,0;-4.1117,-5.5445,0;1.4528,-5.922,0;

Duplicates CHEMBL5194163_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194163_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194163_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194163_p0.sdf

Formula	C₂₈H₂₀F₃N₅O
MW	499.5
InChIKey	XNKLGYLNFISRHP-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.23
logP	5.8807
PSA	64.22
MR	133.884
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.89305
PM7_Total_Energy_ev	-6329.41776
PM7_Electronic_Energy_ev	-50063.56378
PM7_Dipole_Debye	5.28956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	511.2
PM7_COSMO_Volue_cubic_ang	564.89
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	3.159960445664666
OPENEYE_Name	3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-~{N}-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILES	C(#Cc1cnc2n1nccc2)c3cc(ccc3C)C(=O)Nc4cc(cc(c4)n5ccc(c5)C)C(F)(F)F
Canonical_SMILES	Cc1ccn(c1)c1cc(NC(=O)c2ccc(c(c2)C#Cc2cnc3n2nccc3)C)cc(c1)C(F)(F)F
InChI	1/C28H20F3N5O/c1-18-9-11-35(17-18)25-14-22(28(29,30)31)13-23(15-25)34-27(37)21-6-5-19(2)20(12-21)7-8-24-16-32-26-4-3-10-33-36(24)26/h3-6,9-17H,1-2H3,(H,34,37)/f/h34H
InChI_3D	1S/C28H20F3N5O/c1-18-9-11-35(17-18)25-14-22(28(29,30)31)13-23(15-25)34-27(37)21-6-5-19(2)20(12-21)7-8-24-16-32-26-4-3-10-33-36(24)26/h3-6,9-17H,1-2H3,(H,34,37)
AuxInfo	1/1/N:27,26,23,22,4,3,1,2,5,24,11,6,8,7,9,10,12,17,16,13,15,18,20,14,19,21,25,28,35,36,37,29,30,33,31,32,34/E:(29,30,31)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;;;d5;;s1s6;s2d10;s3d6;s4d13;s5d12;d7s8;s7d9;d8s9;;s21;d22;s23;s15;s16;s17;s18;s10d21;d24;s11s12s19;s14s21s30;s20s25;d25;s28;s28;s28;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s24;s26;s26;s26;s27;s27;s27;s33;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.2317,-6.0814,0;4.9066,-5.3364,0;-3.3149,-7.6377,0;2.9459,-4.9166,0;-.4151,-8.6291,0;1.2367,-8.0978,0;-.0492,-6.933,0;3.2858,-.5036,0;-2.4476,-8.1354,0;-2.1108,-6.551,0;3.6207,-4.1716,0;2.6938,-1.3184,0;3.2548,-5.8677,0;4.6045,-4.3777,0;-3.1067,-6.6581,0;.5618,-8.8428,0;-.7241,-7.678,0;.9346,-7.1391,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.5834,-6.6089,0;5.2759,-3.6366,0;-3.7767,-5.9157,0;.8666,-9.7952,0;2.6938,.311,0;.868,-1.5037,0;-1.7019,-7.4686,0;1.736,-1.0071,0;1.6059,-6.398,0;2.8896,-7.5608,0;-.0858,-10.1,0;1.819,-9.4904,0;1.1714,-10.7477,0;4.3841,-6.5576,0;5.395,-5.4433,0;-3.7714,-7.8416,0;2.457,-4.8119,0;-.7508,-8.9997,0;1.7251,-8.2047,0;-.2037,-6.4575,0;3.7858,-.5036,0;-2.3956,-8.6327,0;-1.8614,-6.1176,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;5.6464,-3.9723,0;4.9053,-3.3009,0;5.6115,-3.266,0;-3.4055,-5.5807,0;-4.1479,-6.2507,0;-4.1117,-5.5445,0;1.4528,-5.922,0;
Duplicates	CHEMBL5194163_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194163_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194163_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194163_p0.sdf