CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199397_p0 (2542354)

Formula C₂₈H₂₇F₃N₆O₂

MW 536.56

InChIKey ZIXANSQHENONFN-YNDYHMGXNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.83

logP 5.8541

PSA 82.62

MR 150.286

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.35776

PM7_Total_Energy_ev -6907.30199

PM7_Electronic_Energy_ev -58238.63786

PM7_Dipole_Debye 3.69388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -1.554

PM7_COSMO_Area_square_ang 520.5

PM7_COSMO_Volue_cubic_ang 609.18

PM7_Electron_Affinity_ev 1.554

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.161

PM7_Global_Hardness_ev 3.5805

PM7_Global_Softness_ev 0.27929060187124705

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -0.895125

PM7_Electrophilicity_ev 3.681481671554252

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

SMILES c1cc(cc(c1CN2CCN(CC2)C)C(F)(F)F)NC(=O)Nc3ccc(cc3)Oc4ccc5c(c4)cncn5

Canonical_SMILES CN1CCN(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)/f/h34-35H

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)

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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-8.247,.2354,0;.8679,1.5135,0;-7.3772,.7393,0;-3.2597,1.128,0;-4.125,-.3759,0;0,1.0056,0;-2.3884,.6266,0;-3.2537,-.8772,0;.8679,-.4977,0;-8.2469,2.2406,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;-9.1124,.7367,0;-9.1167,1.7367,0;1.7358,1.0056,0;-4.1235,.6242,0;-7.3728,1.7444,0;-2.381,-.3785,0;;-4.9918,2.1229,0;-12.366,-2.1506,0;-13.2356,-.6495,0;-11.4963,-1.6468,0;-12.3659,-.1457,0;-14.0966,-2.1507,0;-10.6266,-.1406,0;-9.9842,2.2342,0;3.4748,.0023,0;2.6012,1.5123,0;-13.2313,-1.6495,0;-11.4919,-.6418,0;-4.9903,1.1229,0;-5.8585,2.6216,0;-4.1265,2.6242,0;-1.5143,-.8772,0;-9.4867,3.1016,0;-10.4817,1.3667,0;-10.8517,2.7316,0;-8.247,-.2646,0;.8679,2.0135,0;-6.9446,.4886,0;-3.2611,1.628,0;-4.558,-.6259,0;-.4337,1.2543,0;-1.9565,.8785,0;-3.2545,-1.3772,0;.8677,-.9977,0;-8.2492,2.7406,0;2.6038,-.9989,0;3.9064,1.258,0;-12.6875,-2.5335,0;-12.0444,-2.5334,0;-13.4077,-.18,0;-13.7277,-.7379,0;-11.3255,-2.1167,0;-11.0036,-1.5611,0;-12.0465,.2391,0;-12.6885,.2363,0;-14.3473,-1.7181,0;-13.846,-2.5834,0;-14.5293,-2.4014,0;-10.8773,.2921,0;-10.376,-.5732,0;-5.4229,.8723,0;-5.8593,3.1216,0;

Duplicates CHEMBL5199397_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199397_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199397_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199397_p0.sdf

Formula	C₂₈H₂₇F₃N₆O₂
MW	536.56
InChIKey	ZIXANSQHENONFN-YNDYHMGXNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.83
logP	5.8541
PSA	82.62
MR	150.286
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.35776
PM7_Total_Energy_ev	-6907.30199
PM7_Electronic_Energy_ev	-58238.63786
PM7_Dipole_Debye	3.69388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-1.554
PM7_COSMO_Area_square_ang	520.5
PM7_COSMO_Volue_cubic_ang	609.18
PM7_Electron_Affinity_ev	1.554
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.161
PM7_Global_Hardness_ev	3.5805
PM7_Global_Softness_ev	0.27929060187124705
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-0.895125
PM7_Electrophilicity_ev	3.681481671554252
OPENEYE_Name	1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinazolin-6-yloxyphenyl)urea
SMILES	c1cc(cc(c1CN2CCN(CC2)C)C(F)(F)F)NC(=O)Nc3ccc(cc3)Oc4ccc5c(c4)cncn5
Canonical_SMILES	CN1CCN(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)/f/h34-35H
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)
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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-8.247,.2354,0;.8679,1.5135,0;-7.3772,.7393,0;-3.2597,1.128,0;-4.125,-.3759,0;0,1.0056,0;-2.3884,.6266,0;-3.2537,-.8772,0;.8679,-.4977,0;-8.2469,2.2406,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;-9.1124,.7367,0;-9.1167,1.7367,0;1.7358,1.0056,0;-4.1235,.6242,0;-7.3728,1.7444,0;-2.381,-.3785,0;;-4.9918,2.1229,0;-12.366,-2.1506,0;-13.2356,-.6495,0;-11.4963,-1.6468,0;-12.3659,-.1457,0;-14.0966,-2.1507,0;-10.6266,-.1406,0;-9.9842,2.2342,0;3.4748,.0023,0;2.6012,1.5123,0;-13.2313,-1.6495,0;-11.4919,-.6418,0;-4.9903,1.1229,0;-5.8585,2.6216,0;-4.1265,2.6242,0;-1.5143,-.8772,0;-9.4867,3.1016,0;-10.4817,1.3667,0;-10.8517,2.7316,0;-8.247,-.2646,0;.8679,2.0135,0;-6.9446,.4886,0;-3.2611,1.628,0;-4.558,-.6259,0;-.4337,1.2543,0;-1.9565,.8785,0;-3.2545,-1.3772,0;.8677,-.9977,0;-8.2492,2.7406,0;2.6038,-.9989,0;3.9064,1.258,0;-12.6875,-2.5335,0;-12.0444,-2.5334,0;-13.4077,-.18,0;-13.7277,-.7379,0;-11.3255,-2.1167,0;-11.0036,-1.5611,0;-12.0465,.2391,0;-12.6885,.2363,0;-14.3473,-1.7181,0;-13.846,-2.5834,0;-14.5293,-2.4014,0;-10.8773,.2921,0;-10.376,-.5732,0;-5.4229,.8723,0;-5.8593,3.1216,0;
Duplicates	CHEMBL5199397_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199397_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199397_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199397_p0.sdf