CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107912_p7 (8467)

Formula C₂₅H₃₀F₃N₆OS

MW 519.61

InChIKey MGMQIFVAAJMROY-TXZYHYEUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.17

logP 5.1185

PSA 131.03

MR 144.84

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.02969

PM7_Total_Energy_ev -6456.26851

PM7_Electronic_Energy_ev -61409.18665

PM7_Dipole_Debye 10.21298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.823

PM7_LUMO_Energy_ev -3.797

PM7_COSMO_Area_square_ang 445.91

PM7_COSMO_Volue_cubic_ang 602.77

PM7_Electron_Affinity_ev 3.797

PM7_Ionization_Energy_ev 11.823

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -7.81

PM7_Electronigativity_ev 7.81

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 7.599813107400947

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

SMILES c1ccc(c(c1)Cc2c(nc(nc2N)SCC[NH+]3CCN(CC3)Cc4cccc(c4)C(F)(F)F)N)O

Canonical_SMILES Nc1nc(SCC[NH+]2CCN(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)/p+1/fC25H30F3N6OS/h33H,29-30H2/q+1

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)/p+1

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:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-2.5916,-2.5088,0;-3.4613,-2.0151,0;5.5126,10.0197,0;-1.7263,-2.0076,0;4.8694,9.254,0;6.5019,9.8419,0;-3.4657,-1.0099,0;6.1949,8.1342,0;5.2056,8.3121,0;6.8481,8.8982,0;-1.7307,-1.0024,0;;-2.6004,-.4985,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.2527,5.8459,0;2.9292,6.9673,0;3.603,5.079,0;2.2794,6.2005,0;-.8653,-.5012,0;4.5591,7.5492,0;2.608,3.5026,0;2.6052,2.5026,0;7.8323,8.7212,0;.8674,1.5126,0;1.7348,0,0;3.9126,6.7862,0;2.6131,5.2526,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.6047,.5015,0;8.0093,9.7055,0;7.6554,7.737,0;8.8165,8.5443,0;2.6023,1.5026,0;-2.5895,-3.0088,0;-3.8929,-2.2676,0;5.3425,10.4899,0;-1.2926,-2.2563,0;4.3773,9.3424,0;6.8235,10.2247,0;-3.9005,-.7631,0;6.363,7.6633,0;4.6865,6.0946,0;4.5726,5.4616,0;2.4976,7.2198,0;3.1033,7.436,0;4.0352,4.8278,0;3.4315,4.6093,0;1.8442,5.9543,0;1.9606,6.5857,0;-1.1159,-.0685,0;-.6147,-.9339,0;4.9406,7.2259,0;4.1776,7.8724,0;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;2.1201,5.1691,0;

Duplicates CHEMBL107912_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107912_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107912_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107912_p7.sdf

Formula	C₂₅H₃₀F₃N₆OS
MW	519.61
InChIKey	MGMQIFVAAJMROY-TXZYHYEUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.17
logP	5.1185
PSA	131.03
MR	144.84
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.02969
PM7_Total_Energy_ev	-6456.26851
PM7_Electronic_Energy_ev	-61409.18665
PM7_Dipole_Debye	10.21298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.823
PM7_LUMO_Energy_ev	-3.797
PM7_COSMO_Area_square_ang	445.91
PM7_COSMO_Volue_cubic_ang	602.77
PM7_Electron_Affinity_ev	3.797
PM7_Ionization_Energy_ev	11.823
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-7.81
PM7_Electronigativity_ev	7.81
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	7.599813107400947
OPENEYE_Name	2-[[4,6-diamino-2-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]ethylsulfanyl]pyrimidin-5-yl]methyl]phenol
SMILES	c1ccc(c(c1)Cc2c(nc(nc2N)SCC[NH+]3CCN(CC3)Cc4cccc(c4)C(F)(F)F)N)O
Canonical_SMILES	Nc1nc(SCC[NH+]2CCN(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)/p+1/fC25H30F3N6OS/h33H,29-30H2/q+1
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)/p+1
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:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-2.5916,-2.5088,0;-3.4613,-2.0151,0;5.5126,10.0197,0;-1.7263,-2.0076,0;4.8694,9.254,0;6.5019,9.8419,0;-3.4657,-1.0099,0;6.1949,8.1342,0;5.2056,8.3121,0;6.8481,8.8982,0;-1.7307,-1.0024,0;;-2.6004,-.4985,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;4.2527,5.8459,0;2.9292,6.9673,0;3.603,5.079,0;2.2794,6.2005,0;-.8653,-.5012,0;4.5591,7.5492,0;2.608,3.5026,0;2.6052,2.5026,0;7.8323,8.7212,0;.8674,1.5126,0;1.7348,0,0;3.9126,6.7862,0;2.6131,5.2526,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.6047,.5015,0;8.0093,9.7055,0;7.6554,7.737,0;8.8165,8.5443,0;2.6023,1.5026,0;-2.5895,-3.0088,0;-3.8929,-2.2676,0;5.3425,10.4899,0;-1.2926,-2.2563,0;4.3773,9.3424,0;6.8235,10.2247,0;-3.9005,-.7631,0;6.363,7.6633,0;4.6865,6.0946,0;4.5726,5.4616,0;2.4976,7.2198,0;3.1033,7.436,0;4.0352,4.8278,0;3.4315,4.6093,0;1.8442,5.9543,0;1.9606,6.5857,0;-1.1159,-.0685,0;-.6147,-.9339,0;4.9406,7.2259,0;4.1776,7.8724,0;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;2.1201,5.1691,0;
Duplicates	CHEMBL107912_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107912_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107912_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107912_p7.sdf