CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194499_p7 (2537112)

Formula C₂₉H₃₄F₃N₅O₃

MW 557.62

InChIKey GQTXDUXACYMXPD-IUPWIAFKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.19

logP 4.3392

PSA 83.31

MR 159.876

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.28255

PM7_Total_Energy_ev -7220.37367

PM7_Electronic_Energy_ev -68189.51869

PM7_Dipole_Debye 19.05591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.21

PM7_LUMO_Energy_ev -5.515

PM7_COSMO_Area_square_ang 533.37

PM7_COSMO_Volue_cubic_ang 648.92

PM7_Electron_Affinity_ev 5.515

PM7_Ionization_Energy_ev 13.21

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -9.3625

PM7_Electronigativity_ev 9.3625

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 11.391345841455491

OPENEYE_Name ~{N}-[2-(4-methylpiperazin-4-ium-1-yl)-5-[4-(morpholin-4-ium-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide

SMILES c1cc(ccc1c2ccc(c(c2)NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)N4CC[NH+](CC4)C)C[NH+]5CCOCC5

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1ccc(cc1)C[NH+]1CCOCC1

InChI 1/C29H32F3N5O3/c1-35-8-10-37(11-9-35)26-7-6-22(21-4-2-20(3-5-21)19-36-12-14-40-15-13-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-7,16-18H,8-15,19H2,1H3,(H,33,38)(H,34,39)/p+2/fC29H34F3N5O3/h33-36H/q+2

InChI_3D 1S/C29H32F3N5O3/c1-35-8-10-37(11-9-35)26-7-6-22(21-4-2-20(3-5-21)19-36-12-14-40-15-13-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-7,16-18H,8-15,19H2,1H3,(H,33,38)(H,34,39)/p+2

AuxInfo 1/1/N:27,4,5,1,2,3,6,21,22,19,20,23,24,25,26,7,13,14,28,10,8,9,15,16,12,11,17,18,29,38,39,40,30,34,32,33,31,35,36,37/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(30,31,32)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;s7d11;;;d14;d13s15;s13;s15;;;s19;s20;;;s23;s24;;s10;s16;s14s17;s11s19s20;s21s22s27;s23s24s28;s12s18;d17;d18;s25s26;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s30;s34;s32;s33;/rC:4.1206,-3.3887,0;5.8556,-3.3887,0;5.8534,-1.3899,0;4.1206,-4.3939,0;5.8556,-4.3939,0;5.8578,-.3899,0;4.1183,-1.3873,0;4.9881,-2.8912,0;4.9881,-1.8912,0;4.9881,-4.9016,0;4.988,.1139,0;4.1138,-.3822,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;2.3818,-.3797,0;5.8653,2.3577,0;4.1305,2.3653,0;5.8697,3.3628,0;4.1349,3.3704,0;4.6424,-8.59,0;5.9726,-7.476,0;5.2878,-9.3607,0;6.618,-8.2467,0;4.3636,4.6417,0;4.9881,-5.9016,0;0,-1,0;0,2.0104,0;4.9957,1.8639,0;5.0045,3.8741,0;4.9881,-7.6516,0;3.2485,.119,0;-1.735,2.0001,0;2.3803,-1.3797,0;6.2789,-9.1929,0;1,-1,0;-1,-1,0;0,-2,0;3.6879,-3.1381,0;6.2882,-3.1381,0;6.2861,-1.6406,0;3.6868,-4.6426,0;6.2893,-4.6426,0;6.2915,-.1412,0;3.6857,-1.638,0;-1.3001,.2469,0;1.3012,1.7514,0;6.0333,1.8868,0;6.3581,2.4419,0;3.6384,2.4539,0;3.9583,1.8959,0;6.3615,3.2729,0;6.0446,3.8312,0;3.9642,3.8404,0;3.6423,3.2848,0;4.2101,-8.3387,0;4.3203,-8.9724,0;6.4056,-7.2261,0;5.8011,-7.0064,0;4.8541,-9.6094,0;5.4565,-9.8313,0;7.0517,-8.4954,0;6.939,-7.8634,0;4.7475,4.9622,0;3.9798,4.3213,0;4.0432,5.0256,0;4.4881,-5.9016,0;5.4881,-5.9016,0;0,2.5104,0;3.2492,.619,0;5.3283,4.2551,0;4.4959,-7.5638,0;

Duplicates CHEMBL5194499_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194499_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194499_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194499_p7.sdf

Formula	C₂₉H₃₄F₃N₅O₃
MW	557.62
InChIKey	GQTXDUXACYMXPD-IUPWIAFKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.19
logP	4.3392
PSA	83.31
MR	159.876
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.28255
PM7_Total_Energy_ev	-7220.37367
PM7_Electronic_Energy_ev	-68189.51869
PM7_Dipole_Debye	19.05591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.21
PM7_LUMO_Energy_ev	-5.515
PM7_COSMO_Area_square_ang	533.37
PM7_COSMO_Volue_cubic_ang	648.92
PM7_Electron_Affinity_ev	5.515
PM7_Ionization_Energy_ev	13.21
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-9.3625
PM7_Electronigativity_ev	9.3625
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	11.391345841455491
OPENEYE_Name	~{N}-[2-(4-methylpiperazin-4-ium-1-yl)-5-[4-(morpholin-4-ium-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide
SMILES	c1cc(ccc1c2ccc(c(c2)NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)N4CC[NH+](CC4)C)C[NH+]5CCOCC5
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1ccc(cc1)C[NH+]1CCOCC1
InChI	1/C29H32F3N5O3/c1-35-8-10-37(11-9-35)26-7-6-22(21-4-2-20(3-5-21)19-36-12-14-40-15-13-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-7,16-18H,8-15,19H2,1H3,(H,33,38)(H,34,39)/p+2/fC29H34F3N5O3/h33-36H/q+2
InChI_3D	1S/C29H32F3N5O3/c1-35-8-10-37(11-9-35)26-7-6-22(21-4-2-20(3-5-21)19-36-12-14-40-15-13-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-7,16-18H,8-15,19H2,1H3,(H,33,38)(H,34,39)/p+2
AuxInfo	1/1/N:27,4,5,1,2,3,6,21,22,19,20,23,24,25,26,7,13,14,28,10,8,9,15,16,12,11,17,18,29,38,39,40,30,34,32,33,31,35,36,37/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(30,31,32)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;s7d11;;;d14;d13s15;s13;s15;;;s19;s20;;;s23;s24;;s10;s16;s14s17;s11s19s20;s21s22s27;s23s24s28;s12s18;d17;d18;s25s26;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s30;s34;s32;s33;/rC:4.1206,-3.3887,0;5.8556,-3.3887,0;5.8534,-1.3899,0;4.1206,-4.3939,0;5.8556,-4.3939,0;5.8578,-.3899,0;4.1183,-1.3873,0;4.9881,-2.8912,0;4.9881,-1.8912,0;4.9881,-4.9016,0;4.988,.1139,0;4.1138,-.3822,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;2.3818,-.3797,0;5.8653,2.3577,0;4.1305,2.3653,0;5.8697,3.3628,0;4.1349,3.3704,0;4.6424,-8.59,0;5.9726,-7.476,0;5.2878,-9.3607,0;6.618,-8.2467,0;4.3636,4.6417,0;4.9881,-5.9016,0;0,-1,0;0,2.0104,0;4.9957,1.8639,0;5.0045,3.8741,0;4.9881,-7.6516,0;3.2485,.119,0;-1.735,2.0001,0;2.3803,-1.3797,0;6.2789,-9.1929,0;1,-1,0;-1,-1,0;0,-2,0;3.6879,-3.1381,0;6.2882,-3.1381,0;6.2861,-1.6406,0;3.6868,-4.6426,0;6.2893,-4.6426,0;6.2915,-.1412,0;3.6857,-1.638,0;-1.3001,.2469,0;1.3012,1.7514,0;6.0333,1.8868,0;6.3581,2.4419,0;3.6384,2.4539,0;3.9583,1.8959,0;6.3615,3.2729,0;6.0446,3.8312,0;3.9642,3.8404,0;3.6423,3.2848,0;4.2101,-8.3387,0;4.3203,-8.9724,0;6.4056,-7.2261,0;5.8011,-7.0064,0;4.8541,-9.6094,0;5.4565,-9.8313,0;7.0517,-8.4954,0;6.939,-7.8634,0;4.7475,4.9622,0;3.9798,4.3213,0;4.0432,5.0256,0;4.4881,-5.9016,0;5.4881,-5.9016,0;0,2.5104,0;3.2492,.619,0;5.3283,4.2551,0;4.4959,-7.5638,0;
Duplicates	CHEMBL5194499_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194499_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194499_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194499_p7.sdf