CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199819_p0 (2542814)

Formula C₂₉H₃₀F₆N₆O

MW 592.59

InChIKey SXEHSXJBUZSPCE-ZEAXPUFNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.31

logP 6.3872

PSA 73.39

MR 153.154

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.68607

PM7_Total_Energy_ev -8174.33853

PM7_Electronic_Energy_ev -69920.06488

PM7_Dipole_Debye 5.02385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.23

PM7_LUMO_Energy_ev -1.493

PM7_COSMO_Area_square_ang 564.68

PM7_COSMO_Volue_cubic_ang 661.24

PM7_Electron_Affinity_ev 1.493

PM7_Ionization_Energy_ev 8.23

PM7_Energy_Gap_ev 6.737

PM7_Global_Hardness_ev 3.3685

PM7_Global_Softness_ev 0.29686804215526197

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -0.842125

PM7_Electrophilicity_ev 3.5081167062490723

OPENEYE_Name 1-[5-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]urea

SMILES c1cc(c2c(c1C)CCC(C2)NC(=O)Nc3ncc(cn3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)N5CCN(CC5)C

Canonical_SMILES CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)Nc1ncc(cn1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI 1/C29H30F6N6O/c1-17-3-6-25(41-9-7-40(2)8-10-41)24-14-22(4-5-23(17)24)38-27(42)39-26-36-15-19(16-37-26)18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h3,6,11-13,15-16,22H,4-5,7-10,14H2,1-2H3,(H2,36,37,38,39,42)/f/h38-39H

InChI_3D 1S/C29H30F6N6O/c1-17-3-6-25(41-9-7-40(2)8-10-41)24-14-22(4-5-23(17)24)38-27(42)39-26-36-15-19(16-37-26)18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h3,6,11-13,15-16,22H,4-5,7-10,14H2,1-2H3,(H2,36,37,38,39,42)/t22-/m0/s1

AuxInfo 1/1/N:26,27,1,20,18,2,23,24,21,22,3,4,5,19,6,7,12,8,9,13,14,25,10,11,15,16,17,28,29,37,38,39,40,41,42,30,31,35,34,33,32,36/E:(7,8)(9,10)(11,12)(15,16)(20,21)(28,29)(30,31,32,33,34,35)(36,37)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;d6s7s8;;s10;s1d10;s3d5;d4s5;s2d11;;;s10;s11;s18;;;s21;s22;s19s20;s12;;s13;s14;s6d16;d7s16;s15s21s22;s23s24s27;s16s17;s17s25;d17;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s34;s35;/rC:.1591,7.2564,0;1.1501,7.4275,0;-1.7328,-.0036,0;-.8654,-1.5064,0;-2.6004,-1.5063,0;0,1.0051,0;.8674,-.4976,0;-.8653,-.5012,0;;.4547,5.5446,0;1.4455,5.7171,0;-.1837,6.3164,0;-2.6003,-.5011,0;-1.7329,-2.014,0;1.7982,6.6587,0;1.7348,1.0051,0;2.6052,2.5026,0;.1106,4.6056,0;2.0921,4.9505,0;.7527,3.8326,0;3.8654,7.896,0;4.1607,6.1865,0;4.8558,8.0671,0;5.1511,6.3576,0;1.7435,4.0051,0;-1.1692,6.1465,0;6.489,7.4689,0;-3.4656,.0002,0;-1.733,-3.014,0;.8674,1.5126,0;1.7348,0,0;3.5227,6.9566,0;5.5036,7.2987,0;2.6023,1.5026,0;1.7406,3.0051,0;3.4726,3.0001,0;-3.9669,-.865,0;-2.9643,.8655,0;-4.3309,.5016,0;-.733,-3.0141,0;-2.733,-3.014,0;-1.7331,-4.014,0;-.1615,7.6401,0;1.3214,7.8973,0;-1.7328,.4964,0;-.4317,-1.7551,0;-3.0342,-1.755,0;-.4337,1.2538,0;.8674,-.9976,0;-.2123,4.2239,0;-.3216,4.857,0;2.4134,5.3336,0;2.5247,4.6997,0;.9222,3.3623,0;.3186,3.5844,0;3.3731,7.9836,0;3.8667,8.396,0;4.3296,5.7159,0;3.7263,5.9388,0;4.6856,8.5372,0;5.2888,8.3172,0;5.6428,6.2671,0;5.1484,5.8576,0;2.2356,3.9165,0;-1.0843,5.6538,0;-1.2541,6.6393,0;-1.6619,6.0616,0;6.4039,7.9616,0;6.5741,6.9762,0;6.9817,7.554,0;3.0346,1.2513,0;1.3068,2.7563,0;

Duplicates CHEMBL5199819_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p0.sdf

Formula	C₂₉H₃₀F₆N₆O
MW	592.59
InChIKey	SXEHSXJBUZSPCE-ZEAXPUFNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.31
logP	6.3872
PSA	73.39
MR	153.154
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.68607
PM7_Total_Energy_ev	-8174.33853
PM7_Electronic_Energy_ev	-69920.06488
PM7_Dipole_Debye	5.02385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.23
PM7_LUMO_Energy_ev	-1.493
PM7_COSMO_Area_square_ang	564.68
PM7_COSMO_Volue_cubic_ang	661.24
PM7_Electron_Affinity_ev	1.493
PM7_Ionization_Energy_ev	8.23
PM7_Energy_Gap_ev	6.737
PM7_Global_Hardness_ev	3.3685
PM7_Global_Softness_ev	0.29686804215526197
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-0.842125
PM7_Electrophilicity_ev	3.5081167062490723
OPENEYE_Name	1-[5-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]urea
SMILES	c1cc(c2c(c1C)CCC(C2)NC(=O)Nc3ncc(cn3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)N5CCN(CC5)C
Canonical_SMILES	CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)Nc1ncc(cn1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI	1/C29H30F6N6O/c1-17-3-6-25(41-9-7-40(2)8-10-41)24-14-22(4-5-23(17)24)38-27(42)39-26-36-15-19(16-37-26)18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h3,6,11-13,15-16,22H,4-5,7-10,14H2,1-2H3,(H2,36,37,38,39,42)/f/h38-39H
InChI_3D	1S/C29H30F6N6O/c1-17-3-6-25(41-9-7-40(2)8-10-41)24-14-22(4-5-23(17)24)38-27(42)39-26-36-15-19(16-37-26)18-11-20(28(30,31)32)13-21(12-18)29(33,34)35/h3,6,11-13,15-16,22H,4-5,7-10,14H2,1-2H3,(H2,36,37,38,39,42)/t22-/m0/s1
AuxInfo	1/1/N:26,27,1,20,18,2,23,24,21,22,3,4,5,19,6,7,12,8,9,13,14,25,10,11,15,16,17,28,29,37,38,39,40,41,42,30,31,35,34,33,32,36/E:(7,8)(9,10)(11,12)(15,16)(20,21)(28,29)(30,31,32,33,34,35)(36,37)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;d6s7s8;;s10;s1d10;s3d5;d4s5;s2d11;;;s10;s11;s18;;;s21;s22;s19s20;s12;;s13;s14;s6d16;d7s16;s15s21s22;s23s24s27;s16s17;s17s25;d17;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s34;s35;/rC:.1591,7.2564,0;1.1501,7.4275,0;-1.7328,-.0036,0;-.8654,-1.5064,0;-2.6004,-1.5063,0;0,1.0051,0;.8674,-.4976,0;-.8653,-.5012,0;;.4547,5.5446,0;1.4455,5.7171,0;-.1837,6.3164,0;-2.6003,-.5011,0;-1.7329,-2.014,0;1.7982,6.6587,0;1.7348,1.0051,0;2.6052,2.5026,0;.1106,4.6056,0;2.0921,4.9505,0;.7527,3.8326,0;3.8654,7.896,0;4.1607,6.1865,0;4.8558,8.0671,0;5.1511,6.3576,0;1.7435,4.0051,0;-1.1692,6.1465,0;6.489,7.4689,0;-3.4656,.0002,0;-1.733,-3.014,0;.8674,1.5126,0;1.7348,0,0;3.5227,6.9566,0;5.5036,7.2987,0;2.6023,1.5026,0;1.7406,3.0051,0;3.4726,3.0001,0;-3.9669,-.865,0;-2.9643,.8655,0;-4.3309,.5016,0;-.733,-3.0141,0;-2.733,-3.014,0;-1.7331,-4.014,0;-.1615,7.6401,0;1.3214,7.8973,0;-1.7328,.4964,0;-.4317,-1.7551,0;-3.0342,-1.755,0;-.4337,1.2538,0;.8674,-.9976,0;-.2123,4.2239,0;-.3216,4.857,0;2.4134,5.3336,0;2.5247,4.6997,0;.9222,3.3623,0;.3186,3.5844,0;3.3731,7.9836,0;3.8667,8.396,0;4.3296,5.7159,0;3.7263,5.9388,0;4.6856,8.5372,0;5.2888,8.3172,0;5.6428,6.2671,0;5.1484,5.8576,0;2.2356,3.9165,0;-1.0843,5.6538,0;-1.2541,6.6393,0;-1.6619,6.0616,0;6.4039,7.9616,0;6.5741,6.9762,0;6.9817,7.554,0;3.0346,1.2513,0;1.3068,2.7563,0;
Duplicates	CHEMBL5199819_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p0.sdf