CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197023_p0 (2539875)

Formula C₃₃H₃₄F₃N₅O

MW 573.66

InChIKey LIFADGCCHCZRNR-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.19

logP 6.4385

PSA 51.71

MR 171.045

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.82616

PM7_Total_Energy_ev -7134.14806

PM7_Electronic_Energy_ev -73452.46401

PM7_Dipole_Debye 5.13303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 517.19

PM7_COSMO_Volue_cubic_ang 698.32

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 3.1300821627352238

OPENEYE_Name 3-[(~{Z})-2-[4-(dimethylamino)-3-quinolyl]vinyl]-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

SMILES c1ccc2c(c1)c(c(cn2)C=Cc3cccc(c3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C)N(C)C

Canonical_SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1cccc(c1)/C=Cc1cnc2c(c1N(C)C)cccc2

InChI 1/C33H34F3N5O/c1-39(2)31-25(21-37-30-10-5-4-9-28(30)31)12-11-23-7-6-8-24(19-23)32(42)38-27-14-13-26(29(20-27)33(34,35)36)22-41-17-15-40(3)16-18-41/h4-14,19-21H,15-18,22H2,1-3H3,(H,38,42)/f/h38H

InChI_3D 1S/C33H34F3N5O/c1-39(2)31-25(21-37-30-10-5-4-9-28(30)31)12-11-23-7-6-8-24(19-23)32(42)38-27-14-13-26(29(20-27)33(34,35)36)22-41-17-15-40(3)16-18-41/h4-14,19-21H,15-18,22H2,1-3H3,(H,38,42)/b12-11-

AuxInfo 1/1/N:30,31,29,1,2,3,5,6,4,8,22,23,7,9,25,26,27,28,10,11,12,32,14,15,16,17,20,13,18,19,21,24,33,40,41,42,34,37,38,35,36,39/E:(1,2)(15,16)(17,18)(34,35,36)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;;;d4;s5d10;d6s10;s12;s7;s11d17;d8s13;s9d11;s13d16;s14;s16w22;s15;;;s25;s26;;;;s17;s18;d12s19;s25s26s29;s27s28s32;s20s24;s21s30s31;d24;s33;s33;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;/rC:;0,1.0089,0;7.8107,-.5291,0;.8707,-.4993,0;6.9453,-.028,0;7.8065,-1.5343,0;6.9188,-6.0512,0;.8707,1.5185,0;6.9229,-5.046,0;6.0715,-1.5271,0;8.6579,-5.0533,0;3.4848,1.0014,0;1.7371,0,0;6.0757,-.5219,0;6.9369,-2.0384,0;3.4805,-.0073,0;7.7842,-6.5523,0;8.6537,-6.0584,0;1.7414,1.0089,0;7.7925,-4.542,0;2.6039,-.5053,0;5.2125,-.017,0;4.3437,-.5122,0;6.9328,-3.0384,0;6.899,-10.8113,0;8.6338,-10.8185,0;6.9032,-9.8062,0;8.638,-9.8134,0;7.7602,-12.3125,0;3.4574,-2.7601,0;1.7253,-2.7504,0;7.7769,-8.3023,0;9.5169,-6.5633,0;2.6125,1.5125,0;7.7644,-11.3125,0;7.7727,-9.3023,0;7.7967,-3.542,0;2.5941,-2.2553,0;6.0647,-3.5348,0;10.0218,-5.7001,0;9.0121,-7.4265,0;10.3801,-7.0682,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2444,-.2803,0;.8712,-.9993,0;6.9474,.472,0;8.2392,-1.7848,0;6.4851,-6.3001,0;.8707,2.0185,0;6.4902,-4.7955,0;5.6368,-1.774,0;9.0927,-4.8063,0;3.9191,1.2491,0;5.2153,.483,0;4.3409,-1.0121,0;6.7269,-11.2807,0;6.4069,-10.7229,0;9.1267,-10.7342,0;8.802,-11.2894,0;6.4106,-9.8919,0;6.7324,-9.3363,0;8.8128,-9.345,0;9.1299,-9.9032,0;8.2602,-12.3146,0;7.2602,-12.3104,0;7.7581,-12.8125,0;3.7098,-2.3285,0;3.889,-3.0125,0;3.205,-3.1917,0;1.9729,-3.1848,0;1.4778,-2.316,0;1.2909,-2.998,0;8.2769,-8.3044,0;7.2769,-8.3002,0;8.2308,-3.2938,0;

Duplicates CHEMBL5197023_p0;CHEMBL5200195_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197023_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197023_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197023_p0.sdf

Formula	C₃₃H₃₄F₃N₅O
MW	573.66
InChIKey	LIFADGCCHCZRNR-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.19
logP	6.4385
PSA	51.71
MR	171.045
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.82616
PM7_Total_Energy_ev	-7134.14806
PM7_Electronic_Energy_ev	-73452.46401
PM7_Dipole_Debye	5.13303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	517.19
PM7_COSMO_Volue_cubic_ang	698.32
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	3.1300821627352238
OPENEYE_Name	3-[(~{Z})-2-[4-(dimethylamino)-3-quinolyl]vinyl]-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES	c1ccc2c(c1)c(c(cn2)C=Cc3cccc(c3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C)N(C)C
Canonical_SMILES	CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1cccc(c1)/C=Cc1cnc2c(c1N(C)C)cccc2
InChI	1/C33H34F3N5O/c1-39(2)31-25(21-37-30-10-5-4-9-28(30)31)12-11-23-7-6-8-24(19-23)32(42)38-27-14-13-26(29(20-27)33(34,35)36)22-41-17-15-40(3)16-18-41/h4-14,19-21H,15-18,22H2,1-3H3,(H,38,42)/f/h38H
InChI_3D	1S/C33H34F3N5O/c1-39(2)31-25(21-37-30-10-5-4-9-28(30)31)12-11-23-7-6-8-24(19-23)32(42)38-27-14-13-26(29(20-27)33(34,35)36)22-41-17-15-40(3)16-18-41/h4-14,19-21H,15-18,22H2,1-3H3,(H,38,42)/b12-11-
AuxInfo	1/1/N:30,31,29,1,2,3,5,6,4,8,22,23,7,9,25,26,27,28,10,11,12,32,14,15,16,17,20,13,18,19,21,24,33,40,41,42,34,37,38,35,36,39/E:(1,2)(15,16)(17,18)(34,35,36)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;;;d4;s5d10;d6s10;s12;s7;s11d17;d8s13;s9d11;s13d16;s14;s16w22;s15;;;s25;s26;;;;s17;s18;d12s19;s25s26s29;s27s28s32;s20s24;s21s30s31;d24;s33;s33;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;/rC:;0,1.0089,0;7.8107,-.5291,0;.8707,-.4993,0;6.9453,-.028,0;7.8065,-1.5343,0;6.9188,-6.0512,0;.8707,1.5185,0;6.9229,-5.046,0;6.0715,-1.5271,0;8.6579,-5.0533,0;3.4848,1.0014,0;1.7371,0,0;6.0757,-.5219,0;6.9369,-2.0384,0;3.4805,-.0073,0;7.7842,-6.5523,0;8.6537,-6.0584,0;1.7414,1.0089,0;7.7925,-4.542,0;2.6039,-.5053,0;5.2125,-.017,0;4.3437,-.5122,0;6.9328,-3.0384,0;6.899,-10.8113,0;8.6338,-10.8185,0;6.9032,-9.8062,0;8.638,-9.8134,0;7.7602,-12.3125,0;3.4574,-2.7601,0;1.7253,-2.7504,0;7.7769,-8.3023,0;9.5169,-6.5633,0;2.6125,1.5125,0;7.7644,-11.3125,0;7.7727,-9.3023,0;7.7967,-3.542,0;2.5941,-2.2553,0;6.0647,-3.5348,0;10.0218,-5.7001,0;9.0121,-7.4265,0;10.3801,-7.0682,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2444,-.2803,0;.8712,-.9993,0;6.9474,.472,0;8.2392,-1.7848,0;6.4851,-6.3001,0;.8707,2.0185,0;6.4902,-4.7955,0;5.6368,-1.774,0;9.0927,-4.8063,0;3.9191,1.2491,0;5.2153,.483,0;4.3409,-1.0121,0;6.7269,-11.2807,0;6.4069,-10.7229,0;9.1267,-10.7342,0;8.802,-11.2894,0;6.4106,-9.8919,0;6.7324,-9.3363,0;8.8128,-9.345,0;9.1299,-9.9032,0;8.2602,-12.3146,0;7.2602,-12.3104,0;7.7581,-12.8125,0;3.7098,-2.3285,0;3.889,-3.0125,0;3.205,-3.1917,0;1.9729,-3.1848,0;1.4778,-2.316,0;1.2909,-2.998,0;8.2769,-8.3044,0;7.2769,-8.3002,0;8.2308,-3.2938,0;
Duplicates	CHEMBL5197023_p0;CHEMBL5200195_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197023_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197023_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197023_p0.sdf