CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186113_p7 (2527944)

Formula C₃₂H₃₁F₃N₇S

MW 602.7

InChIKey RJKKBSVUDSLXMC-GBGYIVEVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.52

logP 7.7565

PSA 98.65

MR 174.137

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.05093

PM7_Total_Energy_ev -7218.23825

PM7_Electronic_Energy_ev -69472.57155

PM7_Dipole_Debye 34.65418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.866

PM7_LUMO_Energy_ev -3.931

PM7_COSMO_Area_square_ang 572.63

PM7_COSMO_Volue_cubic_ang 705.68

PM7_Electron_Affinity_ev 3.931

PM7_Ionization_Energy_ev 9.866

PM7_Energy_Gap_ev 5.935

PM7_Global_Hardness_ev 2.9675

PM7_Global_Softness_ev 0.33698399326032014

PM7_Chemical_Potential_ev -6.8985

PM7_Electronigativity_ev 6.8985

PM7_Back_Donation_Energy_ev -0.741875

PM7_Electrophilicity_ev 8.01841655433867

OPENEYE_Name 5-[4-[(4-methylpiperazin-1-ium-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)C[NH+]6CCN(CC6)C)C(F)(F)F

Canonical_SMILES CN1CC[NH+](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)/p+1/fC32H31F3N7S/h38-39,42H/q+1

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)/p+1

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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-.835,-2.25,0;-5.1807,-1.0238,0;-6.059,.4724,0;;-.8321,-3.2501,0;-6.0476,-1.5327,0;-6.9259,-.0365,0;-1.7085,-1.7525,0;-.8675,.4975,0;2.6478,.4034,0;-2.5672,-3.2601,0;.8675,1.5027,0;-4.3343,1.4875,0;3.3148,-.3416,0;1.8348,-1.0001,0;-5.1908,-.0239,0;.8675,.4975,0;1.7328,-.0038,0;-4.3284,.4824,0;-6.9246,-1.0416,0;-1.6938,-3.7576,0;-2.579,-2.2551,0;-.8675,1.5027,0;-3.4582,-.0102,0;-2.5995,1.4976,0;-8.9827,-4.149,0;-10.6182,-3.5706,0;-8.6476,-3.2014,0;-10.2831,-2.623,0;-10.2998,-5.2717,0;-7.787,-1.5479,0;-1.6865,-4.7576,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;-9.9664,-4.329,0;-9.2962,-2.4338,0;-3.4479,-1.7601,0;-1.735,2.0001,0;-2.6864,-4.7649,0;-.6865,-4.7503,0;-1.6792,-5.7576,0;2.8173,-1.2096,0;-.4031,-1.9981,0;-4.7455,-1.2701,0;-6.0619,.9724,0;0,-.5,0;-.3976,-3.4975,0;-6.0425,-2.0327,0;-7.36,.2117,0;-1.7099,-1.2525,0;-1.3001,.2469,0;2.7525,.8923,0;-2.998,-3.5139,0;1.3012,1.7514,0;-4.7695,1.7337,0;3.812,-.2893,0;1.4627,-1.3341,0;-8.9791,-4.649,0;-8.4896,-4.2318,0;-11.0538,-3.325,0;-10.9354,-3.9572,0;-8.2128,-3.4483,0;-8.3282,-2.8167,0;-10.2896,-2.1231,0;-10.7765,-2.5417,0;-10.7712,-5.105,0;-9.8284,-5.4384,0;-10.4665,-5.7431,0;-8.0401,-1.1167,0;-7.5339,-1.9791,0;-3.8795,-2.0126,0;-1.7365,2.5001,0;-9.4724,-1.9659,0;

Duplicates CHEMBL5186113_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186113_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186113_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186113_p7.sdf

Formula	C₃₂H₃₁F₃N₇S
MW	602.7
InChIKey	RJKKBSVUDSLXMC-GBGYIVEVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.52
logP	7.7565
PSA	98.65
MR	174.137
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.05093
PM7_Total_Energy_ev	-7218.23825
PM7_Electronic_Energy_ev	-69472.57155
PM7_Dipole_Debye	34.65418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.866
PM7_LUMO_Energy_ev	-3.931
PM7_COSMO_Area_square_ang	572.63
PM7_COSMO_Volue_cubic_ang	705.68
PM7_Electron_Affinity_ev	3.931
PM7_Ionization_Energy_ev	9.866
PM7_Energy_Gap_ev	5.935
PM7_Global_Hardness_ev	2.9675
PM7_Global_Softness_ev	0.33698399326032014
PM7_Chemical_Potential_ev	-6.8985
PM7_Electronigativity_ev	6.8985
PM7_Back_Donation_Energy_ev	-0.741875
PM7_Electrophilicity_ev	8.01841655433867
OPENEYE_Name	5-[4-[(4-methylpiperazin-1-ium-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)C[NH+]6CCN(CC6)C)C(F)(F)F
Canonical_SMILES	CN1CC[NH+](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)/p+1/fC32H31F3N7S/h38-39,42H/q+1
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)/p+1
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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-.835,-2.25,0;-5.1807,-1.0238,0;-6.059,.4724,0;;-.8321,-3.2501,0;-6.0476,-1.5327,0;-6.9259,-.0365,0;-1.7085,-1.7525,0;-.8675,.4975,0;2.6478,.4034,0;-2.5672,-3.2601,0;.8675,1.5027,0;-4.3343,1.4875,0;3.3148,-.3416,0;1.8348,-1.0001,0;-5.1908,-.0239,0;.8675,.4975,0;1.7328,-.0038,0;-4.3284,.4824,0;-6.9246,-1.0416,0;-1.6938,-3.7576,0;-2.579,-2.2551,0;-.8675,1.5027,0;-3.4582,-.0102,0;-2.5995,1.4976,0;-8.9827,-4.149,0;-10.6182,-3.5706,0;-8.6476,-3.2014,0;-10.2831,-2.623,0;-10.2998,-5.2717,0;-7.787,-1.5479,0;-1.6865,-4.7576,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;-9.9664,-4.329,0;-9.2962,-2.4338,0;-3.4479,-1.7601,0;-1.735,2.0001,0;-2.6864,-4.7649,0;-.6865,-4.7503,0;-1.6792,-5.7576,0;2.8173,-1.2096,0;-.4031,-1.9981,0;-4.7455,-1.2701,0;-6.0619,.9724,0;0,-.5,0;-.3976,-3.4975,0;-6.0425,-2.0327,0;-7.36,.2117,0;-1.7099,-1.2525,0;-1.3001,.2469,0;2.7525,.8923,0;-2.998,-3.5139,0;1.3012,1.7514,0;-4.7695,1.7337,0;3.812,-.2893,0;1.4627,-1.3341,0;-8.9791,-4.649,0;-8.4896,-4.2318,0;-11.0538,-3.325,0;-10.9354,-3.9572,0;-8.2128,-3.4483,0;-8.3282,-2.8167,0;-10.2896,-2.1231,0;-10.7765,-2.5417,0;-10.7712,-5.105,0;-9.8284,-5.4384,0;-10.4665,-5.7431,0;-8.0401,-1.1167,0;-7.5339,-1.9791,0;-3.8795,-2.0126,0;-1.7365,2.5001,0;-9.4724,-1.9659,0;
Duplicates	CHEMBL5186113_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186113_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186113_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186113_p7.sdf