CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195835_p7 (2538571)

Formula C₂₆H₂₄F₃N₆S

MW 509.58

InChIKey CUUKUHWIYYAGQU-QEWMXWJHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.42

logP 7.1231

PSA 95.41

MR 142.208

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.88369

PM7_Total_Energy_ev -6200.52903

PM7_Electronic_Energy_ev -54781.46484

PM7_Dipole_Debye 33.50704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.06

PM7_LUMO_Energy_ev -3.957

PM7_COSMO_Area_square_ang 477.09

PM7_COSMO_Volue_cubic_ang 582.21

PM7_Electron_Affinity_ev 3.957

PM7_Ionization_Energy_ev 10.06

PM7_Energy_Gap_ev 6.103

PM7_Global_Hardness_ev 3.0515

PM7_Global_Softness_ev 0.3277076847452073

PM7_Chemical_Potential_ev -7.0085

PM7_Electronigativity_ev 7.0085

PM7_Back_Donation_Energy_ev -0.762875

PM7_Electrophilicity_ev 8.04834872194003

OPENEYE_Name 5-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-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=CC[NH+](CC5)C)C(F)(F)F

Canonical_SMILES C[N@@H+]1CCC(=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)/p+1/fC26H24F3N6S/h32-33,35H/q+1

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)/p+1

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:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNFFFSHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-5.8647,3.3477,0;;-6.7322,3.8452,0;-4.9971,3.8554,0;-.8675,.4975,0;2.6478,.4034,0;-5.8734,5.3529,0;.8675,1.5027,0;-1.53,4.8806,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;-2.4033,5.3781,0;-6.7409,4.8452,0;-4.997,4.8606,0;-.8675,1.5027,0;-3.265,4.8707,0;-2.3886,3.3732,0;-1.5521,7.6318,0;-2.416,7.1281,0;-1.5593,8.637,0;-3.287,7.6193,0;-3.2943,8.6244,0;-1.3127,10.4849,0;-7.6106,5.3389,0;0,2.0104,0;-1.5183,3.8758,0;-3.2619,3.8707,0;-2.4305,9.1384,0;-4.1339,5.3656,0;-2.3856,2.3732,0;-7.1169,6.2085,0;-8.1042,4.4692,0;-8.4802,5.8325,0;2.8173,-1.2096,0;-5.8625,2.8477,0;0,-.5,0;-7.1637,3.5927,0;-4.5634,3.6067,0;-1.3001,.2469,0;2.7525,.8923,0;-5.8777,5.8528,0;1.3012,1.7514,0;-1.0991,5.1344,0;3.812,-.2893,0;1.4627,-1.3341,0;-1.1176,7.3843,0;-1.0665,8.5527,0;-1.3899,9.1074,0;-3.7801,7.7021,0;-3.4537,7.1479,0;-3.4705,9.0924,0;-3.7859,8.5331,0;-.928,10.1655,0;-1.6974,10.8042,0;-.9933,10.8696,0;-4.1369,5.8656,0;-2.8179,2.1219,0;-2.7554,9.5185,0;

Duplicates CHEMBL5195835_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195835_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195835_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195835_p7.sdf

Formula	C₂₆H₂₄F₃N₆S
MW	509.58
InChIKey	CUUKUHWIYYAGQU-QEWMXWJHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.42
logP	7.1231
PSA	95.41
MR	142.208
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.88369
PM7_Total_Energy_ev	-6200.52903
PM7_Electronic_Energy_ev	-54781.46484
PM7_Dipole_Debye	33.50704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.06
PM7_LUMO_Energy_ev	-3.957
PM7_COSMO_Area_square_ang	477.09
PM7_COSMO_Volue_cubic_ang	582.21
PM7_Electron_Affinity_ev	3.957
PM7_Ionization_Energy_ev	10.06
PM7_Energy_Gap_ev	6.103
PM7_Global_Hardness_ev	3.0515
PM7_Global_Softness_ev	0.3277076847452073
PM7_Chemical_Potential_ev	-7.0085
PM7_Electronigativity_ev	7.0085
PM7_Back_Donation_Energy_ev	-0.762875
PM7_Electrophilicity_ev	8.04834872194003
OPENEYE_Name	5-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-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=CC[NH+](CC5)C)C(F)(F)F
Canonical_SMILES	C[N@@H+]1CCC(=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)/p+1/fC26H24F3N6S/h32-33,35H/q+1
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)/p+1
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:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNFFFSHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-5.8647,3.3477,0;;-6.7322,3.8452,0;-4.9971,3.8554,0;-.8675,.4975,0;2.6478,.4034,0;-5.8734,5.3529,0;.8675,1.5027,0;-1.53,4.8806,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;-2.4033,5.3781,0;-6.7409,4.8452,0;-4.997,4.8606,0;-.8675,1.5027,0;-3.265,4.8707,0;-2.3886,3.3732,0;-1.5521,7.6318,0;-2.416,7.1281,0;-1.5593,8.637,0;-3.287,7.6193,0;-3.2943,8.6244,0;-1.3127,10.4849,0;-7.6106,5.3389,0;0,2.0104,0;-1.5183,3.8758,0;-3.2619,3.8707,0;-2.4305,9.1384,0;-4.1339,5.3656,0;-2.3856,2.3732,0;-7.1169,6.2085,0;-8.1042,4.4692,0;-8.4802,5.8325,0;2.8173,-1.2096,0;-5.8625,2.8477,0;0,-.5,0;-7.1637,3.5927,0;-4.5634,3.6067,0;-1.3001,.2469,0;2.7525,.8923,0;-5.8777,5.8528,0;1.3012,1.7514,0;-1.0991,5.1344,0;3.812,-.2893,0;1.4627,-1.3341,0;-1.1176,7.3843,0;-1.0665,8.5527,0;-1.3899,9.1074,0;-3.7801,7.7021,0;-3.4537,7.1479,0;-3.4705,9.0924,0;-3.7859,8.5331,0;-.928,10.1655,0;-1.6974,10.8042,0;-.9933,10.8696,0;-4.1369,5.8656,0;-2.8179,2.1219,0;-2.7554,9.5185,0;
Duplicates	CHEMBL5195835_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195835_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195835_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195835_p7.sdf