CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195835_p0 (2538570)

Formula C₂₆H₂₃F₃N₆S

MW 508.57

InChIKey CUUKUHWIYYAGQU-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.42

logP 6.9089

PSA 94.21

MR 141.245

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.42674

PM7_Total_Energy_ev -6193.45914

PM7_Electronic_Energy_ev -54329.12377

PM7_Dipole_Debye 3.8344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 472.74

PM7_COSMO_Volue_cubic_ang 578.98

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 2.7972002897617516

OPENEYE_Name 5-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl]-~{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)C5=CCN(CC5)C)C(F)(F)F

Canonical_SMILES CN1CCC(=CC1)c1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1ccc(cn1)c1cscc1

InChI 1/C26H23F3N6S/c1-35-10-7-17(8-11-35)22-15-31-25(33-23-6-5-18(14-30-23)19-9-12-36-16-19)34-24(22)32-21-4-2-3-20(13-21)26(27,28)29/h2-7,9,12-16H,8,10-11H2,1H3,(H2,30,31,32,33,34)/f/h32-33H

InChI_3D 1S/C26H23F3N6S/c1-35-10-7-17(8-11-35)22-15-31-25(33-23-6-5-18(14-30-23)19-9-12-36-16-19)34-24(22)32-21-4-2-3-20(13-21)26(27,28)29/h2-7,9,12-16H,8,10-11H2,1H3,(H2,30,31,32,33,34)

AuxInfo 1/1/N:25,1,3,4,2,5,20,23,6,22,24,10,7,8,9,11,21,12,13,15,16,14,17,18,19,26,33,34,35,27,28,31,32,29,30,36/E:(27,28,29)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;d6;;s2d8;s6d11s12;d9;s3d7;d4s7;s5;s14;;;s14d20;s20;s21;s23;;s15;s8d17;s9d19;d18s19;s22s24s25;s16s18;s17s19;s26;s26;s26;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s22;s22;s23;s23;s24;s24;s25;s25;s25;s31;s32;/rC:-4.9829,4.8855,0;;-5.8504,5.383,0;-4.9828,3.8803,0;-.8675,.4975,0;2.6478,.4034,0;-6.7178,3.8802,0;.8675,1.5027,0;-3.4669,-.0048,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;-4.3373,.4977,0;-6.7179,4.8854,0;-5.8503,3.3726,0;-.8675,1.5027,0;-4.3346,1.4976,0;-2.5995,1.4976,0;-5.2024,-1.0012,0;-5.204,-.0012,0;-6.0736,-1.5027,0;-6.0679,.5025,0;-6.9391,.001,0;-7.8131,-1.503,0;-7.5832,5.3866,0;0,2.0104,0;-2.5937,.4926,0;-3.47,2.0001,0;-6.9464,-1.0041,0;-5.8502,2.3726,0;-1.735,2.0001,0;-8.0844,4.5213,0;-7.082,6.2519,0;-8.4485,5.8878,0;2.8173,-1.2096,0;-4.5502,5.1362,0;0,-.5,0;-5.8504,5.883,0;-4.549,3.6316,0;-1.3001,.2469,0;2.7525,.8923,0;-7.1515,3.6315,0;1.3012,1.7514,0;-3.4683,-.5048,0;3.812,-.2893,0;1.4627,-1.3341,0;-4.7694,-1.2512,0;-5.752,-1.8855,0;-6.394,-1.8865,0;-6.3885,.8862,0;-5.7453,.8844,0;-7.432,-.0832,0;-7.1086,.4714,0;-7.5637,-1.9363,0;-8.0625,-1.0696,0;-8.2464,-1.7524,0;-6.2832,2.1225,0;-1.7365,2.5001,0;

Duplicates CHEMBL5195835_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195835_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195835_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195835_p0.sdf

Formula	C₂₆H₂₃F₃N₆S
MW	508.57
InChIKey	CUUKUHWIYYAGQU-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.42
logP	6.9089
PSA	94.21
MR	141.245
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.42674
PM7_Total_Energy_ev	-6193.45914
PM7_Electronic_Energy_ev	-54329.12377
PM7_Dipole_Debye	3.8344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	472.74
PM7_COSMO_Volue_cubic_ang	578.98
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	2.7972002897617516
OPENEYE_Name	5-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl]-~{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)C5=CCN(CC5)C)C(F)(F)F
Canonical_SMILES	CN1CCC(=CC1)c1cnc(nc1Nc1cccc(c1)C(F)(F)F)Nc1ccc(cn1)c1cscc1
InChI	1/C26H23F3N6S/c1-35-10-7-17(8-11-35)22-15-31-25(33-23-6-5-18(14-30-23)19-9-12-36-16-19)34-24(22)32-21-4-2-3-20(13-21)26(27,28)29/h2-7,9,12-16H,8,10-11H2,1H3,(H2,30,31,32,33,34)/f/h32-33H
InChI_3D	1S/C26H23F3N6S/c1-35-10-7-17(8-11-35)22-15-31-25(33-23-6-5-18(14-30-23)19-9-12-36-16-19)34-24(22)32-21-4-2-3-20(13-21)26(27,28)29/h2-7,9,12-16H,8,10-11H2,1H3,(H2,30,31,32,33,34)
AuxInfo	1/1/N:25,1,3,4,2,5,20,23,6,22,24,10,7,8,9,11,21,12,13,15,16,14,17,18,19,26,33,34,35,27,28,31,32,29,30,36/E:(27,28,29)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;;d6;;s2d8;s6d11s12;d9;s3d7;d4s7;s5;s14;;;s14d20;s20;s21;s23;;s15;s8d17;s9d19;d18s19;s22s24s25;s16s18;s17s19;s26;s26;s26;s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s22;s22;s23;s23;s24;s24;s25;s25;s25;s31;s32;/rC:-4.9829,4.8855,0;;-5.8504,5.383,0;-4.9828,3.8803,0;-.8675,.4975,0;2.6478,.4034,0;-6.7178,3.8802,0;.8675,1.5027,0;-3.4669,-.0048,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;-4.3373,.4977,0;-6.7179,4.8854,0;-5.8503,3.3726,0;-.8675,1.5027,0;-4.3346,1.4976,0;-2.5995,1.4976,0;-5.2024,-1.0012,0;-5.204,-.0012,0;-6.0736,-1.5027,0;-6.0679,.5025,0;-6.9391,.001,0;-7.8131,-1.503,0;-7.5832,5.3866,0;0,2.0104,0;-2.5937,.4926,0;-3.47,2.0001,0;-6.9464,-1.0041,0;-5.8502,2.3726,0;-1.735,2.0001,0;-8.0844,4.5213,0;-7.082,6.2519,0;-8.4485,5.8878,0;2.8173,-1.2096,0;-4.5502,5.1362,0;0,-.5,0;-5.8504,5.883,0;-4.549,3.6316,0;-1.3001,.2469,0;2.7525,.8923,0;-7.1515,3.6315,0;1.3012,1.7514,0;-3.4683,-.5048,0;3.812,-.2893,0;1.4627,-1.3341,0;-4.7694,-1.2512,0;-5.752,-1.8855,0;-6.394,-1.8865,0;-6.3885,.8862,0;-5.7453,.8844,0;-7.432,-.0832,0;-7.1086,.4714,0;-7.5637,-1.9363,0;-8.0625,-1.0696,0;-8.2464,-1.7524,0;-6.2832,2.1225,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5195835_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195835_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195835_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195835_p0.sdf