CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199819_p7 (2542815)

Formula C₂₉H₃₁F₆N₆O

MW 593.6

InChIKey SXEHSXJBUZSPCE-SWUWVYTCNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.31

logP 6.6014

PSA 74.59

MR 154.117

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.46494

PM7_Total_Energy_ev -8181.79015

PM7_Electronic_Energy_ev -72333.00473

PM7_Dipole_Debye 19.47612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.326

PM7_LUMO_Energy_ev -3.295

PM7_COSMO_Area_square_ang 547.42

PM7_COSMO_Volue_cubic_ang 664.31

PM7_Electron_Affinity_ev 3.295

PM7_Ionization_Energy_ev 11.326

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -7.3105

PM7_Electronigativity_ev 7.3105

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 6.654639552982194

OPENEYE_Name 1-[5-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-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)N5CC[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CCN(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)/p+1/fC29H31F6N6O/h38-40H/q+1

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)/p+1/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:.1613,8.0064,0;1.1523,8.1775,0;-.8654,-1.5012,0;-1.7373,-.0011,0;-2.6005,-1.5061,0;0,1.0051,0;.8674,-.4976,0;-.8653,-.5012,0;;.4569,6.2946,0;1.4477,6.4671,0;-.1816,7.0664,0;-1.7286,-2.0062,0;-2.6093,-.501,0;1.8004,7.4087,0;1.7348,1.0051,0;2.6052,2.5026,0;.1128,5.3556,0;2.0943,5.7005,0;.7548,4.5826,0;4.1628,6.9365,0;3.8676,8.646,0;5.1533,7.1076,0;4.858,8.8171,0;1.7456,4.7551,0;-1.167,6.8965,0;7.0165,7.1655,0;-1.7243,-3.0062,0;-3.4767,-.0034,0;.8674,1.5126,0;1.7348,0,0;3.5249,7.7066,0;5.5057,8.0487,0;2.6023,1.5026,0;1.7406,3.0051,0;3.4726,3.0001,0;-2.7243,-3.0105,0;-.7243,-3.0019,0;-1.72,-4.0062,0;-2.9792,.864,0;-3.9743,-.8709,0;-4.3442,.4941,0;-.1593,8.39,0;1.3236,8.6473,0;-.4317,-1.75,0;-1.7372,.4989,0;-3.0321,-1.7586,0;-.4337,1.2538,0;.8674,-.9976,0;-.2102,4.9739,0;-.3194,5.607,0;2.4156,6.0836,0;2.5268,5.4497,0;.9244,4.1123,0;.3208,4.3344,0;3.7285,6.6888,0;4.3318,6.4659,0;3.8689,9.146,0;3.3753,8.7336,0;5.1505,6.6076,0;5.645,7.0171,0;5.2909,9.0672,0;4.6877,9.2872,0;2.2377,4.6665,0;-1.0821,6.4038,0;-1.252,7.3892,0;-1.6598,6.8116,0;6.7642,6.7338,0;7.2688,7.5971,0;7.4481,6.9131,0;3.0346,1.2513,0;1.3068,2.7563,0;5.8277,8.4312,0;

Duplicates CHEMBL5199819_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p7.sdf

Formula	C₂₉H₃₁F₆N₆O
MW	593.6
InChIKey	SXEHSXJBUZSPCE-SWUWVYTCNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.31
logP	6.6014
PSA	74.59
MR	154.117
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.46494
PM7_Total_Energy_ev	-8181.79015
PM7_Electronic_Energy_ev	-72333.00473
PM7_Dipole_Debye	19.47612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.326
PM7_LUMO_Energy_ev	-3.295
PM7_COSMO_Area_square_ang	547.42
PM7_COSMO_Volue_cubic_ang	664.31
PM7_Electron_Affinity_ev	3.295
PM7_Ionization_Energy_ev	11.326
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-7.3105
PM7_Electronigativity_ev	7.3105
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	6.654639552982194
OPENEYE_Name	1-[5-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-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)N5CC[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CCN(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)/p+1/fC29H31F6N6O/h38-40H/q+1
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)/p+1/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:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:.1613,8.0064,0;1.1523,8.1775,0;-.8654,-1.5012,0;-1.7373,-.0011,0;-2.6005,-1.5061,0;0,1.0051,0;.8674,-.4976,0;-.8653,-.5012,0;;.4569,6.2946,0;1.4477,6.4671,0;-.1816,7.0664,0;-1.7286,-2.0062,0;-2.6093,-.501,0;1.8004,7.4087,0;1.7348,1.0051,0;2.6052,2.5026,0;.1128,5.3556,0;2.0943,5.7005,0;.7548,4.5826,0;4.1628,6.9365,0;3.8676,8.646,0;5.1533,7.1076,0;4.858,8.8171,0;1.7456,4.7551,0;-1.167,6.8965,0;7.0165,7.1655,0;-1.7243,-3.0062,0;-3.4767,-.0034,0;.8674,1.5126,0;1.7348,0,0;3.5249,7.7066,0;5.5057,8.0487,0;2.6023,1.5026,0;1.7406,3.0051,0;3.4726,3.0001,0;-2.7243,-3.0105,0;-.7243,-3.0019,0;-1.72,-4.0062,0;-2.9792,.864,0;-3.9743,-.8709,0;-4.3442,.4941,0;-.1593,8.39,0;1.3236,8.6473,0;-.4317,-1.75,0;-1.7372,.4989,0;-3.0321,-1.7586,0;-.4337,1.2538,0;.8674,-.9976,0;-.2102,4.9739,0;-.3194,5.607,0;2.4156,6.0836,0;2.5268,5.4497,0;.9244,4.1123,0;.3208,4.3344,0;3.7285,6.6888,0;4.3318,6.4659,0;3.8689,9.146,0;3.3753,8.7336,0;5.1505,6.6076,0;5.645,7.0171,0;5.2909,9.0672,0;4.6877,9.2872,0;2.2377,4.6665,0;-1.0821,6.4038,0;-1.252,7.3892,0;-1.6598,6.8116,0;6.7642,6.7338,0;7.2688,7.5971,0;7.4481,6.9131,0;3.0346,1.2513,0;1.3068,2.7563,0;5.8277,8.4312,0;
Duplicates	CHEMBL5199819_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199819_p7.sdf