CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198107_p0 (2541017)

Formula C₃₁H₂₈F₃N₇S

MW 587.67

InChIKey XYOHWVORCBBKOF-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

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 5.46

logP 7.6738

PSA 97.45

MR 168.925

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.03267

PM7_Total_Energy_ev -7061.0826

PM7_Electronic_Energy_ev -66141.89782

PM7_Dipole_Debye 5.56926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.209

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 553.21

PM7_COSMO_Volue_cubic_ang 677.11

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.209

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 2.646288107928048

OPENEYE_Name 5-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}2-[5-(3-thienyl)-2-pyridyl]-~{N}4-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

SMILES c1cc(cc(c1)Nc2c(cnc(n2)Nc3ccc(cn3)c4ccsc4)c5ccc(cc5)N6CCN(CC6)C)C(F)(F)F

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)c1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1ccc(cn1)c1ccsc1

InChI 1/C31H28F3N7S/c1-40-12-14-41(15-13-40)26-8-5-21(6-9-26)27-19-36-30(38-28-10-7-22(18-35-28)23-11-16-42-20-23)39-29(27)37-25-4-2-3-24(17-25)31(32,33)34/h2-11,16-20H,12-15H2,1H3,(H2,35,36,37,38,39)/f/h37-38H

InChI_3D 1S/C31H28F3N7S/c1-40-12-14-41(15-13-40)26-8-5-21(6-9-26)27-19-36-30(38-28-10-7-22(18-35-28)23-11-16-42-20-23)39-29(27)37-25-4-2-3-24(17-25)31(32,33)34/h2-11,16-20H,12-15H2,1H3,(H2,35,36,37,38,39)

AuxInfo 1/1/N:30,1,5,8,2,3,4,6,7,9,10,28,29,26,27,14,11,12,13,15,16,17,18,20,22,21,19,23,24,25,31,39,40,41,32,33,37,38,34,36,35,42/E:(5,6)(8,9)(12,13)(14,15)(32,33,34)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;s1;d4;;;;;d10;;s2d3;s4d12;s10d15s17;d13s16;s5d11;s6d7;d8s11;s9;s19;;;;s26;s27;;s20;s12d23;s13d25;d24s25;s21s26s27;s28s29s30;s22s24;s23s25;s31;s31;s31;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s37;s38;/rC:2.3877,3.3702,0;-.8655,6.5014,0;-2.6005,6.5037,0;;3.2523,3.8728,0;-.8642,7.5066,0;-2.5992,7.5089,0;1.5172,3.8727,0;-.8675,.4975,0;2.6478,.4034,0;2.3846,5.3754,0;.8675,1.5027,0;-2.6054,4.5025,0;3.3148,-.3416,0;1.8348,-1.0001,0;-1.7337,6.0051,0;.8675,.4975,0;1.7328,-.0038,0;-1.735,5.0051,0;3.2551,4.8728,0;-1.731,8.0155,0;1.5112,4.8779,0;-.8675,1.5027,0;-.8704,4.5027,0;-1.7379,3.0001,0;-.8617,9.5119,0;-2.5965,9.5142,0;-.8603,10.517,0;-2.5951,10.5193,0;-1.7257,12.0257,0;4.1219,5.3716,0;0,2.0104,0;-2.6112,3.4975,0;-.8675,3.5027,0;-1.7297,9.0155,0;-1.7271,11.0257,0;.6451,5.3778,0;-1.735,2.0001,0;3.6231,6.2383,0;4.6207,4.5049,0;4.9886,5.8704,0;2.8173,-1.2096,0;2.3885,2.8702,0;-.4332,6.2502,0;-3.0335,6.2537,0;0,-.5,0;3.6853,3.6228,0;-.4301,7.7548,0;-3.0326,7.7582,0;1.0849,3.6214,0;-1.3001,.2469,0;2.7525,.8923,0;2.386,5.8754,0;1.3012,1.7514,0;-3.0377,4.7537,0;3.812,-.2893,0;1.4627,-1.3341,0;-.6921,9.0415,0;-.3691,9.5976,0;-3.0888,9.6012,0;-2.7672,9.0443,0;-.3682,10.4286,0;-.6869,10.986,0;-2.7673,10.9887,0;-3.0875,10.4322,0;-1.2257,12.025,0;-2.2257,12.0263,0;-1.7251,12.5257,0;.6451,5.8778,0;-2.1673,1.7489,0;

Duplicates CHEMBL5198107_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198107_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198107_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198107_p0.sdf

Formula	C₃₁H₂₈F₃N₇S
MW	587.67
InChIKey	XYOHWVORCBBKOF-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
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	5.46
logP	7.6738
PSA	97.45
MR	168.925
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.03267
PM7_Total_Energy_ev	-7061.0826
PM7_Electronic_Energy_ev	-66141.89782
PM7_Dipole_Debye	5.56926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.209
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	553.21
PM7_COSMO_Volue_cubic_ang	677.11
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.209
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	2.646288107928048
OPENEYE_Name	5-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}2-[5-(3-thienyl)-2-pyridyl]-~{N}4-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc(c1)Nc2c(cnc(n2)Nc3ccc(cn3)c4ccsc4)c5ccc(cc5)N6CCN(CC6)C)C(F)(F)F
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)c1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1ccc(cn1)c1ccsc1
InChI	1/C31H28F3N7S/c1-40-12-14-41(15-13-40)26-8-5-21(6-9-26)27-19-36-30(38-28-10-7-22(18-35-28)23-11-16-42-20-23)39-29(27)37-25-4-2-3-24(17-25)31(32,33)34/h2-11,16-20H,12-15H2,1H3,(H2,35,36,37,38,39)/f/h37-38H
InChI_3D	1S/C31H28F3N7S/c1-40-12-14-41(15-13-40)26-8-5-21(6-9-26)27-19-36-30(38-28-10-7-22(18-35-28)23-11-16-42-20-23)39-29(27)37-25-4-2-3-24(17-25)31(32,33)34/h2-11,16-20H,12-15H2,1H3,(H2,35,36,37,38,39)
AuxInfo	1/1/N:30,1,5,8,2,3,4,6,7,9,10,28,29,26,27,14,11,12,13,15,16,17,18,20,22,21,19,23,24,25,31,39,40,41,32,33,37,38,34,36,35,42/E:(5,6)(8,9)(12,13)(14,15)(32,33,34)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;s1;d4;;;;;d10;;s2d3;s4d12;s10d15s17;d13s16;s5d11;s6d7;d8s11;s9;s19;;;;s26;s27;;s20;s12d23;s13d25;d24s25;s21s26s27;s28s29s30;s22s24;s23s25;s31;s31;s31;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s37;s38;/rC:2.3877,3.3702,0;-.8655,6.5014,0;-2.6005,6.5037,0;;3.2523,3.8728,0;-.8642,7.5066,0;-2.5992,7.5089,0;1.5172,3.8727,0;-.8675,.4975,0;2.6478,.4034,0;2.3846,5.3754,0;.8675,1.5027,0;-2.6054,4.5025,0;3.3148,-.3416,0;1.8348,-1.0001,0;-1.7337,6.0051,0;.8675,.4975,0;1.7328,-.0038,0;-1.735,5.0051,0;3.2551,4.8728,0;-1.731,8.0155,0;1.5112,4.8779,0;-.8675,1.5027,0;-.8704,4.5027,0;-1.7379,3.0001,0;-.8617,9.5119,0;-2.5965,9.5142,0;-.8603,10.517,0;-2.5951,10.5193,0;-1.7257,12.0257,0;4.1219,5.3716,0;0,2.0104,0;-2.6112,3.4975,0;-.8675,3.5027,0;-1.7297,9.0155,0;-1.7271,11.0257,0;.6451,5.3778,0;-1.735,2.0001,0;3.6231,6.2383,0;4.6207,4.5049,0;4.9886,5.8704,0;2.8173,-1.2096,0;2.3885,2.8702,0;-.4332,6.2502,0;-3.0335,6.2537,0;0,-.5,0;3.6853,3.6228,0;-.4301,7.7548,0;-3.0326,7.7582,0;1.0849,3.6214,0;-1.3001,.2469,0;2.7525,.8923,0;2.386,5.8754,0;1.3012,1.7514,0;-3.0377,4.7537,0;3.812,-.2893,0;1.4627,-1.3341,0;-.6921,9.0415,0;-.3691,9.5976,0;-3.0888,9.6012,0;-2.7672,9.0443,0;-.3682,10.4286,0;-.6869,10.986,0;-2.7673,10.9887,0;-3.0875,10.4322,0;-1.2257,12.025,0;-2.2257,12.0263,0;-1.7251,12.5257,0;.6451,5.8778,0;-2.1673,1.7489,0;
Duplicates	CHEMBL5198107_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198107_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198107_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198107_p0.sdf