CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198107_p7 (2541018)

Formula C₃₁H₂₉F₃N₇S

MW 588.68

InChIKey XYOHWVORCBBKOF-ZWWMLSCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.46

logP 7.888

PSA 98.65

MR 169.888

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.23602

PM7_Total_Energy_ev -7068.02361

PM7_Electronic_Energy_ev -66593.92235

PM7_Dipole_Debye 47.35799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev -4.127

PM7_COSMO_Area_square_ang 556.47

PM7_COSMO_Volue_cubic_ang 679.51

PM7_Electron_Affinity_ev 4.127

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 5.537

PM7_Global_Hardness_ev 2.7685

PM7_Global_Softness_ev 0.36120642947444465

PM7_Chemical_Potential_ev -6.8955

PM7_Electronigativity_ev 6.8955

PM7_Back_Donation_Energy_ev -0.692125

PM7_Electrophilicity_ev 8.587307251219071

OPENEYE_Name 5-[4-(4-methylpiperazin-4-ium-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)N6CC[NH+](CC6)C)C(F)(F)F

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC31H29F3N7S/h37-38,40H/q+1

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)/p+1

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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:1.7371,3.7433,0;-1.5162,6.8745,0;-3.2512,6.8768,0;;2.6017,4.2459,0;-1.5148,7.8797,0;-3.2498,7.882,0;.8666,4.2458,0;-.8675,.4975,0;2.6478,.4034,0;1.734,5.7484,0;.8675,1.5027,0;-3.2561,4.8755,0;3.3148,-.3416,0;1.8348,-1.0001,0;-2.3843,6.3781,0;.8675,.4975,0;1.7328,-.0038,0;-2.3856,5.3782,0;2.6045,5.2459,0;-2.3817,8.3885,0;.8606,5.251,0;-.8675,1.5027,0;-1.521,4.8758,0;-2.3886,3.3732,0;-1.5123,9.885,0;-3.2471,9.8873,0;-1.511,10.8901,0;-3.2458,10.8924,0;-1.2485,12.7357,0;3.4712,5.7447,0;0,2.0104,0;-3.2618,3.8706,0;-1.5182,3.8758,0;-2.3803,9.3885,0;-2.3777,11.3987,0;-.0055,5.7509,0;-2.3856,2.3732,0;2.9724,6.6114,0;3.97,4.878,0;4.338,6.2435,0;2.8173,-1.2096,0;1.7379,3.2433,0;-1.0839,6.6233,0;-3.6841,6.6267,0;0,-.5,0;3.0347,3.9959,0;-1.0808,8.1278,0;-3.6833,8.1313,0;.4343,3.9945,0;-1.3001,.2469,0;2.7525,.8923,0;1.7354,6.2484,0;1.3012,1.7514,0;-3.6884,5.1268,0;3.812,-.2893,0;1.4627,-1.3341,0;-1.3428,9.4146,0;-1.0197,9.9707,0;-3.7395,9.9743,0;-3.4179,9.4174,0;-1.0188,10.8017,0;-1.3375,11.3591,0;-3.418,11.3618,0;-3.7381,10.8053,0;-1.6304,13.0583,0;-.8665,12.413,0;-.9258,13.1176,0;-.0055,6.2509,0;-2.8179,2.1219,0;-2.6993,11.7816,0;

Duplicates CHEMBL5198107_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198107_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198107_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198107_p7.sdf

Formula	C₃₁H₂₉F₃N₇S
MW	588.68
InChIKey	XYOHWVORCBBKOF-ZWWMLSCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.46
logP	7.888
PSA	98.65
MR	169.888
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.23602
PM7_Total_Energy_ev	-7068.02361
PM7_Electronic_Energy_ev	-66593.92235
PM7_Dipole_Debye	47.35799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	-4.127
PM7_COSMO_Area_square_ang	556.47
PM7_COSMO_Volue_cubic_ang	679.51
PM7_Electron_Affinity_ev	4.127
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	5.537
PM7_Global_Hardness_ev	2.7685
PM7_Global_Softness_ev	0.36120642947444465
PM7_Chemical_Potential_ev	-6.8955
PM7_Electronigativity_ev	6.8955
PM7_Back_Donation_Energy_ev	-0.692125
PM7_Electrophilicity_ev	8.587307251219071
OPENEYE_Name	5-[4-(4-methylpiperazin-4-ium-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)N6CC[NH+](CC6)C)C(F)(F)F
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC31H29F3N7S/h37-38,40H/q+1
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)/p+1
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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:1.7371,3.7433,0;-1.5162,6.8745,0;-3.2512,6.8768,0;;2.6017,4.2459,0;-1.5148,7.8797,0;-3.2498,7.882,0;.8666,4.2458,0;-.8675,.4975,0;2.6478,.4034,0;1.734,5.7484,0;.8675,1.5027,0;-3.2561,4.8755,0;3.3148,-.3416,0;1.8348,-1.0001,0;-2.3843,6.3781,0;.8675,.4975,0;1.7328,-.0038,0;-2.3856,5.3782,0;2.6045,5.2459,0;-2.3817,8.3885,0;.8606,5.251,0;-.8675,1.5027,0;-1.521,4.8758,0;-2.3886,3.3732,0;-1.5123,9.885,0;-3.2471,9.8873,0;-1.511,10.8901,0;-3.2458,10.8924,0;-1.2485,12.7357,0;3.4712,5.7447,0;0,2.0104,0;-3.2618,3.8706,0;-1.5182,3.8758,0;-2.3803,9.3885,0;-2.3777,11.3987,0;-.0055,5.7509,0;-2.3856,2.3732,0;2.9724,6.6114,0;3.97,4.878,0;4.338,6.2435,0;2.8173,-1.2096,0;1.7379,3.2433,0;-1.0839,6.6233,0;-3.6841,6.6267,0;0,-.5,0;3.0347,3.9959,0;-1.0808,8.1278,0;-3.6833,8.1313,0;.4343,3.9945,0;-1.3001,.2469,0;2.7525,.8923,0;1.7354,6.2484,0;1.3012,1.7514,0;-3.6884,5.1268,0;3.812,-.2893,0;1.4627,-1.3341,0;-1.3428,9.4146,0;-1.0197,9.9707,0;-3.7395,9.9743,0;-3.4179,9.4174,0;-1.0188,10.8017,0;-1.3375,11.3591,0;-3.418,11.3618,0;-3.7381,10.8053,0;-1.6304,13.0583,0;-.8665,12.413,0;-.9258,13.1176,0;-.0055,6.2509,0;-2.8179,2.1219,0;-2.6993,11.7816,0;
Duplicates	CHEMBL5198107_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198107_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198107_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198107_p7.sdf