CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107912_p0 (8466)

Formula C₂₅H₂₉F₃N₆OS

MW 518.6

InChIKey MGMQIFVAAJMROY-AFXNFOHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.17

logP 4.9043

PSA 129.83

MR 143.877

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.97689

PM7_Total_Energy_ev -6448.57646

PM7_Electronic_Energy_ev -60968.11601

PM7_Dipole_Debye 4.61326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 443.35

PM7_COSMO_Volue_cubic_ang 610.39

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -4.419

PM7_Electronigativity_ev 4.419

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 2.5003279129321383

OPENEYE_Name 2-[[4,6-diamino-2-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethylsulfanyl]pyrimidin-5-yl]methyl]phenol

SMILES c1ccc(c(c1)Cc2c(nc(nc2N)SCCN3CCN(CC3)Cc4cccc(c4)C(F)(F)F)N)O

Canonical_SMILES Nc1nc(SCCN2CCN(CC2)Cc2cccc(c2)C(F)(F)F)nc(c1Cc1ccccc1O)N

InChI 1/C25H29F3N6OS/c26-25(27,28)19-6-3-4-17(14-19)16-34-10-8-33(9-11-34)12-13-36-24-31-22(29)20(23(30)32-24)15-18-5-1-2-7-21(18)35/h1-7,14,35H,8-13,15-16H2,(H4,29,30,31,32)/f/h29-30H2

InChI_3D 1S/C25H29F3N6OS/c26-25(27,28)19-6-3-4-17(14-19)16-34-10-8-33(9-11-34)12-13-36-24-31-22(29)20(23(30)32-24)15-18-5-1-2-7-21(18)35/h1-7,14,35H,8-13,15-16H2,(H4,29,30,31,32)

AuxInfo 1/1/N:1,2,3,5,4,6,7,19,20,17,18,23,24,8,21,22,9,11,10,12,13,14,15,16,25,33,34,35,30,31,26,27,29,28,32,36/E:(8,9)(10,11)(22,23)(26,27,28)(29,30)(31,32)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d6s8;d4;;d7s11;d12;s12;;;;s17;s18;s11s12;s9;;s23;s10;s14d16;d15s16;s17s18s22;s19s20s23;s14;s15;s13;s25;s25;s25;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s31;s31;s32;/rC:-2.5916,-2.5088,0;-3.4613,-2.0151,0;1.7572,10.0166,0;-1.7263,-2.0076,0;1.7587,9.0165,0;2.6284,10.5179,0;-3.4657,-1.0099,0;3.4938,9.0141,0;2.6225,8.5128,0;3.5012,10.0192,0;-1.7307,-1.0024,0;;-2.6004,-.4985,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4827,6.0127,0;1.7479,6.0177,0;3.4798,5.0076,0;1.745,5.0126,0;-.8653,-.5012,0;2.6196,7.5128,0;2.608,3.5026,0;2.6052,2.5026,0;4.3679,10.518,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.5128,0;2.6109,4.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.6047,.5015,0;3.8691,11.3847,0;4.8667,9.6512,0;5.2346,11.0167,0;2.6023,1.5026,0;-2.5895,-3.0088,0;-3.8929,-2.2676,0;1.3242,10.2666,0;-1.2926,-2.2563,0;1.3253,8.7672,0;2.6277,11.0179,0;-3.9005,-.7631,0;3.9257,8.7622,0;3.6542,6.4823,0;3.9749,5.9249,0;1.2552,5.9327,0;1.5791,6.4883,0;3.9723,5.0939,0;3.6513,4.5379,0;1.5708,4.5439,0;1.253,5.1018,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1196,7.5113,0;2.1196,7.5142,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;-3.0388,.7497,0;

Duplicates CHEMBL107912_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107912_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107912_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107912_p0.sdf

Formula	C₂₅H₂₉F₃N₆OS
MW	518.6
InChIKey	MGMQIFVAAJMROY-AFXNFOHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.17
logP	4.9043
PSA	129.83
MR	143.877
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.97689
PM7_Total_Energy_ev	-6448.57646
PM7_Electronic_Energy_ev	-60968.11601
PM7_Dipole_Debye	4.61326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	443.35
PM7_COSMO_Volue_cubic_ang	610.39
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-4.419
PM7_Electronigativity_ev	4.419
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	2.5003279129321383
OPENEYE_Name	2-[[4,6-diamino-2-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethylsulfanyl]pyrimidin-5-yl]methyl]phenol
SMILES	c1ccc(c(c1)Cc2c(nc(nc2N)SCCN3CCN(CC3)Cc4cccc(c4)C(F)(F)F)N)O
Canonical_SMILES	Nc1nc(SCCN2CCN(CC2)Cc2cccc(c2)C(F)(F)F)nc(c1Cc1ccccc1O)N
InChI	1/C25H29F3N6OS/c26-25(27,28)19-6-3-4-17(14-19)16-34-10-8-33(9-11-34)12-13-36-24-31-22(29)20(23(30)32-24)15-18-5-1-2-7-21(18)35/h1-7,14,35H,8-13,15-16H2,(H4,29,30,31,32)/f/h29-30H2
InChI_3D	1S/C25H29F3N6OS/c26-25(27,28)19-6-3-4-17(14-19)16-34-10-8-33(9-11-34)12-13-36-24-31-22(29)20(23(30)32-24)15-18-5-1-2-7-21(18)35/h1-7,14,35H,8-13,15-16H2,(H4,29,30,31,32)
AuxInfo	1/1/N:1,2,3,5,4,6,7,19,20,17,18,23,24,8,21,22,9,11,10,12,13,14,15,16,25,33,34,35,30,31,26,27,29,28,32,36/E:(8,9)(10,11)(22,23)(26,27,28)(29,30)(31,32)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d6s8;d4;;d7s11;d12;s12;;;;s17;s18;s11s12;s9;;s23;s10;s14d16;d15s16;s17s18s22;s19s20s23;s14;s15;s13;s25;s25;s25;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s31;s31;s32;/rC:-2.5916,-2.5088,0;-3.4613,-2.0151,0;1.7572,10.0166,0;-1.7263,-2.0076,0;1.7587,9.0165,0;2.6284,10.5179,0;-3.4657,-1.0099,0;3.4938,9.0141,0;2.6225,8.5128,0;3.5012,10.0192,0;-1.7307,-1.0024,0;;-2.6004,-.4985,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4827,6.0127,0;1.7479,6.0177,0;3.4798,5.0076,0;1.745,5.0126,0;-.8653,-.5012,0;2.6196,7.5128,0;2.608,3.5026,0;2.6052,2.5026,0;4.3679,10.518,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.5128,0;2.6109,4.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.6047,.5015,0;3.8691,11.3847,0;4.8667,9.6512,0;5.2346,11.0167,0;2.6023,1.5026,0;-2.5895,-3.0088,0;-3.8929,-2.2676,0;1.3242,10.2666,0;-1.2926,-2.2563,0;1.3253,8.7672,0;2.6277,11.0179,0;-3.9005,-.7631,0;3.9257,8.7622,0;3.6542,6.4823,0;3.9749,5.9249,0;1.2552,5.9327,0;1.5791,6.4883,0;3.9723,5.0939,0;3.6513,4.5379,0;1.5708,4.5439,0;1.253,5.1018,0;-1.1159,-.0685,0;-.6147,-.9339,0;3.1196,7.5113,0;2.1196,7.5142,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;-3.0388,.7497,0;
Duplicates	CHEMBL107912_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107912_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107912_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107912_p0.sdf