CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186113_p0 (2527943)

Formula C₃₂H₃₀F₃N₇S

MW 601.7

InChIKey RJKKBSVUDSLXMC-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.52

logP 7.5423

PSA 97.45

MR 173.174

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.79568

PM7_Total_Energy_ev -7210.95502

PM7_Electronic_Energy_ev -68954.25787

PM7_Dipole_Debye 3.86804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 569.69

PM7_COSMO_Volue_cubic_ang 704.81

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.8106597991243882

OPENEYE_Name 5-[4-[(4-methylpiperazin-1-yl)methyl]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)CN6CCN(CC6)C)C(F)(F)F

Canonical_SMILES CN1CCN(CC1)Cc1ccc(cc1)c1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1ccc(cn1)c1cscc1

InChI 1/C32H30F3N7S/c1-41-12-14-42(15-13-41)20-22-5-7-23(8-6-22)28-19-37-31(39-29-10-9-24(18-36-29)25-11-16-43-21-25)40-30(28)38-27-4-2-3-26(17-27)32(33,34)35/h2-11,16-19,21H,12-15,20H2,1H3,(H2,36,37,38,39,40)/f/h38-39H

InChI_3D 1S/C32H30F3N7S/c1-41-12-14-42(15-13-41)20-22-5-7-23(8-6-22)28-19-37-31(39-29-10-9-24(18-36-29)25-11-16-43-21-25)40-30(28)38-27-4-2-3-26(17-27)32(33,34)35/h2-11,16-19,21H,12-15,20H2,1H3,(H2,36,37,38,39,40)

AuxInfo 1/1/N:30,1,5,8,6,7,2,3,4,9,10,26,27,28,29,14,11,12,13,31,15,20,16,17,18,21,22,19,23,24,25,32,40,41,42,33,34,38,39,35,36,37,43/E:(5,6)(7,8)(12,13)(14,15)(33,34,35)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;s1;d4;;;;;d10;;s2d3;s4d12;s10d15s17;d13s16;s6d7;s5d11;d8s11;s9;s19;;;;s26;s27;;s20;s21;s12d23;s13d25;d24s25;s26s27s30;s28s29s31;s22s24;s23s25;s32;s32;s32;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;s31;s31;s38;s39;/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;-1.731,8.0155,0;3.2551,4.8728,0;1.5112,4.8779,0;-.8675,1.5027,0;-.8704,4.5027,0;-1.7379,3.0001,0;-2.5938,11.5292,0;-.859,11.5269,0;-2.5951,10.5241,0;-.8603,10.5218,0;-1.7244,13.0257,0;-1.7297,9.0155,0;4.1219,5.3716,0;0,2.0104,0;-2.6112,3.4975,0;-.8675,3.5027,0;-1.7257,12.0257,0;-1.7284,10.0155,0;.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;-2.7633,11.9996,0;-3.0864,11.4435,0;-.3666,11.4399,0;-.6882,11.9969,0;-3.0873,10.6125,0;-2.7686,10.0552,0;-.6881,10.0524,0;-.368,10.6089,0;-1.2244,13.025,0;-2.2244,13.0263,0;-1.7238,13.5257,0;-1.2297,9.0148,0;-2.2297,9.0161,0;.6451,5.8778,0;-2.1673,1.7489,0;

Duplicates CHEMBL5186113_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186113_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186113_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186113_p0.sdf

Formula	C₃₂H₃₀F₃N₇S
MW	601.7
InChIKey	RJKKBSVUDSLXMC-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.52
logP	7.5423
PSA	97.45
MR	173.174
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.79568
PM7_Total_Energy_ev	-7210.95502
PM7_Electronic_Energy_ev	-68954.25787
PM7_Dipole_Debye	3.86804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	569.69
PM7_COSMO_Volue_cubic_ang	704.81
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.8106597991243882
OPENEYE_Name	5-[4-[(4-methylpiperazin-1-yl)methyl]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)CN6CCN(CC6)C)C(F)(F)F
Canonical_SMILES	CN1CCN(CC1)Cc1ccc(cc1)c1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1ccc(cn1)c1cscc1
InChI	1/C32H30F3N7S/c1-41-12-14-42(15-13-41)20-22-5-7-23(8-6-22)28-19-37-31(39-29-10-9-24(18-36-29)25-11-16-43-21-25)40-30(28)38-27-4-2-3-26(17-27)32(33,34)35/h2-11,16-19,21H,12-15,20H2,1H3,(H2,36,37,38,39,40)/f/h38-39H
InChI_3D	1S/C32H30F3N7S/c1-41-12-14-42(15-13-41)20-22-5-7-23(8-6-22)28-19-37-31(39-29-10-9-24(18-36-29)25-11-16-43-21-25)40-30(28)38-27-4-2-3-26(17-27)32(33,34)35/h2-11,16-19,21H,12-15,20H2,1H3,(H2,36,37,38,39,40)
AuxInfo	1/1/N:30,1,5,8,6,7,2,3,4,9,10,26,27,28,29,14,11,12,13,31,15,20,16,17,18,21,22,19,23,24,25,32,40,41,42,33,34,38,39,35,36,37,43/E:(5,6)(7,8)(12,13)(14,15)(33,34,35)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;s1;d4;;;;;d10;;s2d3;s4d12;s10d15s17;d13s16;s6d7;s5d11;d8s11;s9;s19;;;;s26;s27;;s20;s21;s12d23;s13d25;d24s25;s26s27s30;s28s29s31;s22s24;s23s25;s32;s32;s32;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;s31;s31;s38;s39;/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;-1.731,8.0155,0;3.2551,4.8728,0;1.5112,4.8779,0;-.8675,1.5027,0;-.8704,4.5027,0;-1.7379,3.0001,0;-2.5938,11.5292,0;-.859,11.5269,0;-2.5951,10.5241,0;-.8603,10.5218,0;-1.7244,13.0257,0;-1.7297,9.0155,0;4.1219,5.3716,0;0,2.0104,0;-2.6112,3.4975,0;-.8675,3.5027,0;-1.7257,12.0257,0;-1.7284,10.0155,0;.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;-2.7633,11.9996,0;-3.0864,11.4435,0;-.3666,11.4399,0;-.6882,11.9969,0;-3.0873,10.6125,0;-2.7686,10.0552,0;-.6881,10.0524,0;-.368,10.6089,0;-1.2244,13.025,0;-2.2244,13.0263,0;-1.7238,13.5257,0;-1.2297,9.0148,0;-2.2297,9.0161,0;.6451,5.8778,0;-2.1673,1.7489,0;
Duplicates	CHEMBL5186113_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186113_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186113_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186113_p0.sdf