CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199397_p7 (2542355)

Formula C₂₈H₂₈F₃N₆O₂

MW 537.57

InChIKey ZIXANSQHENONFN-FGQHWVGWNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.83

logP 6.0683

PSA 83.82

MR 151.249

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.97752

PM7_Total_Energy_ev -6914.32385

PM7_Electronic_Energy_ev -58807.02023

PM7_Dipole_Debye 29.13287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.512

PM7_LUMO_Energy_ev -4.202

PM7_COSMO_Area_square_ang 523.32

PM7_COSMO_Volue_cubic_ang 611.13

PM7_Electron_Affinity_ev 4.202

PM7_Ionization_Energy_ev 10.512

PM7_Energy_Gap_ev 6.31

PM7_Global_Hardness_ev 3.155

PM7_Global_Softness_ev 0.31695721077654515

PM7_Chemical_Potential_ev -7.357

PM7_Electronigativity_ev 7.357

PM7_Back_Donation_Energy_ev -0.78875

PM7_Electrophilicity_ev 8.577725673534072

OPENEYE_Name 1-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinazolin-6-yloxyphenyl)urea

SMILES c1cc(cc(c1C[NH+]2CCN(CC2)C)C(F)(F)F)NC(=O)Nc3ccc(cc3)Oc4ccc5c(c4)cncn5

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)Nc1ccc(cc1)Oc1ccc2c(c1)cncn2

InChI 1/C28H27F3N6O2/c1-36-10-12-37(13-11-36)17-19-2-3-22(15-25(19)28(29,30)31)35-27(38)34-21-4-6-23(7-5-21)39-24-8-9-26-20(14-24)16-32-18-33-26/h2-9,14-16,18H,10-13,17H2,1H3,(H2,34,35,38)/p+1/fC28H28F3N6O2/h34-35,37H/q+1

InChI_3D 1S/C28H27F3N6O2/c1-36-10-12-37(13-11-36)17-19-2-3-22(15-25(19)28(29,30)31)35-27(38)34-21-4-6-23(7-5-21)39-24-8-9-26-20(14-24)16-32-18-33-26/h2-9,14-16,18H,10-13,17H2,1H3,(H2,34,35,38)/p+1

AuxInfo 1/1/N:26,1,3,4,5,7,8,6,2,22,23,24,25,9,10,11,27,12,14,13,17,18,19,20,15,16,21,28,37,38,39,29,30,33,34,31,32,35,36/E:(4,5)(6,7)(10,11)(12,13)(29,30,31)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4;s5;;;;;s9d11;s1;s10d14;s2s13;s4d5;s3d10;s7d8;s6d9;;;;s22;s23;;s14;s15;s11d12;s12d16;s22s23s26;s24s25s27;s17s21;s18s21;d21;s19s20;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s33;s34;s32;/rC:-9.1131,.2341,0;.8679,1.5135,0;-8.2433,.738,0;-3.2608,1.878,0;-4.1261,.3741,0;0,1.0056,0;-2.3895,1.3766,0;-3.2548,-.1272,0;.8679,-.4977,0;-9.113,2.2393,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;-9.9784,.7354,0;-9.9828,1.7354,0;1.7358,1.0056,0;-4.1246,1.3742,0;-8.2388,1.7431,0;-2.3821,.3715,0;;-6.5068,1.7457,0;-12.7033,-2.7361,0;-14.3355,-2.1483,0;-12.3628,-1.7904,0;-13.995,-1.2026,0;-14.0269,-3.8512,0;-11.4927,-.1418,0;-10.8502,2.2329,0;3.4748,.0023,0;2.6012,1.5123,0;-13.688,-2.9103,0;-13.0069,-1.019,0;-5.6415,2.2469,0;-7.3735,2.2444,0;-6.5053,.7457,0;-.8653,-.5013,0;-10.3528,3.1004,0;-11.3477,1.3654,0;-11.7177,2.7304,0;-9.1131,-.2659,0;.8679,2.0135,0;-7.8106,.4874,0;-3.2622,2.378,0;-4.5591,.1241,0;-.4337,1.2543,0;-1.9576,1.6285,0;-3.2556,-.6272,0;.8677,-.9977,0;-9.1152,2.7393,0;2.6038,-.9989,0;3.9064,1.258,0;-12.7026,-3.2361,0;-12.2107,-2.8217,0;-14.7696,-1.9001,0;-14.6549,-2.533,0;-11.9294,-2.0398,0;-12.0412,-1.4076,0;-13.9986,-.7026,0;-14.4878,-1.1184,0;-14.4973,-3.6818,0;-13.5564,-4.0206,0;-14.1963,-4.3216,0;-11.7433,.2908,0;-11.242,-.5745,0;-5.6422,2.7469,0;-7.3742,2.7444,0;-13.1804,-.5501,0;

Duplicates CHEMBL5199397_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199397_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199397_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199397_p7.sdf

Formula	C₂₈H₂₈F₃N₆O₂
MW	537.57
InChIKey	ZIXANSQHENONFN-FGQHWVGWNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.83
logP	6.0683
PSA	83.82
MR	151.249
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.97752
PM7_Total_Energy_ev	-6914.32385
PM7_Electronic_Energy_ev	-58807.02023
PM7_Dipole_Debye	29.13287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.512
PM7_LUMO_Energy_ev	-4.202
PM7_COSMO_Area_square_ang	523.32
PM7_COSMO_Volue_cubic_ang	611.13
PM7_Electron_Affinity_ev	4.202
PM7_Ionization_Energy_ev	10.512
PM7_Energy_Gap_ev	6.31
PM7_Global_Hardness_ev	3.155
PM7_Global_Softness_ev	0.31695721077654515
PM7_Chemical_Potential_ev	-7.357
PM7_Electronigativity_ev	7.357
PM7_Back_Donation_Energy_ev	-0.78875
PM7_Electrophilicity_ev	8.577725673534072
OPENEYE_Name	1-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinazolin-6-yloxyphenyl)urea
SMILES	c1cc(cc(c1C[NH+]2CCN(CC2)C)C(F)(F)F)NC(=O)Nc3ccc(cc3)Oc4ccc5c(c4)cncn5
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)Nc1ccc(cc1)Oc1ccc2c(c1)cncn2
InChI	1/C28H27F3N6O2/c1-36-10-12-37(13-11-36)17-19-2-3-22(15-25(19)28(29,30)31)35-27(38)34-21-4-6-23(7-5-21)39-24-8-9-26-20(14-24)16-32-18-33-26/h2-9,14-16,18H,10-13,17H2,1H3,(H2,34,35,38)/p+1/fC28H28F3N6O2/h34-35,37H/q+1
InChI_3D	1S/C28H27F3N6O2/c1-36-10-12-37(13-11-36)17-19-2-3-22(15-25(19)28(29,30)31)35-27(38)34-21-4-6-23(7-5-21)39-24-8-9-26-20(14-24)16-32-18-33-26/h2-9,14-16,18H,10-13,17H2,1H3,(H2,34,35,38)/p+1
AuxInfo	1/1/N:26,1,3,4,5,7,8,6,2,22,23,24,25,9,10,11,27,12,14,13,17,18,19,20,15,16,21,28,37,38,39,29,30,33,34,31,32,35,36/E:(4,5)(6,7)(10,11)(12,13)(29,30,31)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4;s5;;;;;s9d11;s1;s10d14;s2s13;s4d5;s3d10;s7d8;s6d9;;;;s22;s23;;s14;s15;s11d12;s12d16;s22s23s26;s24s25s27;s17s21;s18s21;d21;s19s20;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s33;s34;s32;/rC:-9.1131,.2341,0;.8679,1.5135,0;-8.2433,.738,0;-3.2608,1.878,0;-4.1261,.3741,0;0,1.0056,0;-2.3895,1.3766,0;-3.2548,-.1272,0;.8679,-.4977,0;-9.113,2.2393,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;-9.9784,.7354,0;-9.9828,1.7354,0;1.7358,1.0056,0;-4.1246,1.3742,0;-8.2388,1.7431,0;-2.3821,.3715,0;;-6.5068,1.7457,0;-12.7033,-2.7361,0;-14.3355,-2.1483,0;-12.3628,-1.7904,0;-13.995,-1.2026,0;-14.0269,-3.8512,0;-11.4927,-.1418,0;-10.8502,2.2329,0;3.4748,.0023,0;2.6012,1.5123,0;-13.688,-2.9103,0;-13.0069,-1.019,0;-5.6415,2.2469,0;-7.3735,2.2444,0;-6.5053,.7457,0;-.8653,-.5013,0;-10.3528,3.1004,0;-11.3477,1.3654,0;-11.7177,2.7304,0;-9.1131,-.2659,0;.8679,2.0135,0;-7.8106,.4874,0;-3.2622,2.378,0;-4.5591,.1241,0;-.4337,1.2543,0;-1.9576,1.6285,0;-3.2556,-.6272,0;.8677,-.9977,0;-9.1152,2.7393,0;2.6038,-.9989,0;3.9064,1.258,0;-12.7026,-3.2361,0;-12.2107,-2.8217,0;-14.7696,-1.9001,0;-14.6549,-2.533,0;-11.9294,-2.0398,0;-12.0412,-1.4076,0;-13.9986,-.7026,0;-14.4878,-1.1184,0;-14.4973,-3.6818,0;-13.5564,-4.0206,0;-14.1963,-4.3216,0;-11.7433,.2908,0;-11.242,-.5745,0;-5.6422,2.7469,0;-7.3742,2.7444,0;-13.1804,-.5501,0;
Duplicates	CHEMBL5199397_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199397_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199397_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199397_p7.sdf