CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108552_t0 (9157)

Formula C₂₅H₃₁FN₄O₅S

MW 518.6

InChIKey AHPJUSSESRHGJN-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.29

logP 5.1362

PSA 132.27

MR 136.113

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.79311

PM7_Total_Energy_ev -6353.71001

PM7_Electronic_Energy_ev -63106.0861

PM7_Dipole_Debye 10.88458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -1.408

PM7_COSMO_Area_square_ang 435.65

PM7_COSMO_Volue_cubic_ang 602.16

PM7_Electron_Affinity_ev 1.408

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 3.576620743844945

OPENEYE_Name 4-[5-(8-cyclohexyl-2,6-dioxo-1-propyl-9~{H}-purin-3-yl)pentanoyl]benzenesulfonyl fluoride

SMILES c1cc(ccc1C(=O)CCCCn2c3c(c(=O)n(c2=O)CCC)nc([nH]3)C4CCCCC4)S(=O)(=O)F

Canonical_SMILES CCCn1c(=O)n(CCCCC(=O)c2ccc(cc2)S(=O)(=O)F)c2c(c1=O)nc([nH]2)C1CCCCC1

InChI 1/C25H31FN4O5S/c1-2-15-30-24(32)21-23(28-22(27-21)18-8-4-3-5-9-18)29(25(30)33)16-7-6-10-20(31)17-11-13-19(14-12-17)36(26,34)35/h11-14,18H,2-10,15-16H2,1H3,(H,27,28)/f/h28H

InChI_3D 1S/C25H31FN4O5S/c1-2-15-30-24(32)21-23(28-22(27-21)18-8-4-3-5-9-18)29(25(30)33)16-7-6-10-20(31)17-11-13-19(14-12-17)36(26,34)35/h11-14,18H,2-10,15-16H2,1H3,(H,27,28)

AuxInfo 1/1/N:19,21,13,14,15,22,23,16,17,20,1,2,3,4,24,25,5,18,6,12,7,9,8,10,11,35,26,27,28,29,32,30,31,33,34,36/E:(4,5)(8,9)(11,12)(13,14)(34,35)/F:m/E:m/CRV:36.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;;s5;;s13;s13;s14;s15;s9s16s17;;s12;s19;s20;s22;s21;s23;s7d9;s8s9;s8s11s25;s10s11s24;d10;d11;d12;;;;s6d33d34s35;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-.8668,-8.5111,0;-1.7334,-7.0081,0;-1.7376,-9.0132,0;-2.6043,-7.5102,0;-.8691,-7.5111,0;-2.6107,-8.5153,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-.0028,-7.0116,0;5.7052,.284,0;4.7658,.6268,0;5.8837,-.7,0;3.9971,-.0209,0;5.115,-1.3477,0;4.1678,-1.0114,0;-3.4704,.9845,0;-.0023,-6.0116,0;-2.603,.4871,0;-.0017,-5.0116,0;-.0011,-4.0116,0;-1.7355,-.0104,0;-.0006,-3.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;.8629,-7.5121,0;-2.9775,-9.8811,0;-3.9766,-8.1485,0;-4.3434,-9.5144,0;-3.4771,-9.0148,0;-.4336,-8.7608,0;-1.7324,-6.5081,0;-1.7364,-9.5132,0;-3.0364,-7.2587,0;6.2052,.2855,0;5.7915,.7765,0;5.0158,1.0599,0;4.3825,.9478,0;6.135,-1.1323,0;6.3529,-.5271,0;3.7471,.4121,0;3.5269,-.191,0;4.8676,-1.7822,0;5.4993,-1.6675,0;4.0829,-1.5041,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5023,-6.0113,0;.4977,-6.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5017,-5.0113,0;.4983,-5.0119,0;-.5011,-4.0113,0;.4989,-4.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;-.5006,-3.0113,0;.4994,-3.0119,0;1.9803,-2.3018,0;

Duplicates CHEMBL108552_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108552_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108552_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108552_t0.sdf

Formula	C₂₅H₃₁FN₄O₅S
MW	518.6
InChIKey	AHPJUSSESRHGJN-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.29
logP	5.1362
PSA	132.27
MR	136.113
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.79311
PM7_Total_Energy_ev	-6353.71001
PM7_Electronic_Energy_ev	-63106.0861
PM7_Dipole_Debye	10.88458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-1.408
PM7_COSMO_Area_square_ang	435.65
PM7_COSMO_Volue_cubic_ang	602.16
PM7_Electron_Affinity_ev	1.408
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	3.576620743844945
OPENEYE_Name	4-[5-(8-cyclohexyl-2,6-dioxo-1-propyl-9~{H}-purin-3-yl)pentanoyl]benzenesulfonyl fluoride
SMILES	c1cc(ccc1C(=O)CCCCn2c3c(c(=O)n(c2=O)CCC)nc([nH]3)C4CCCCC4)S(=O)(=O)F
Canonical_SMILES	CCCn1c(=O)n(CCCCC(=O)c2ccc(cc2)S(=O)(=O)F)c2c(c1=O)nc([nH]2)C1CCCCC1
InChI	1/C25H31FN4O5S/c1-2-15-30-24(32)21-23(28-22(27-21)18-8-4-3-5-9-18)29(25(30)33)16-7-6-10-20(31)17-11-13-19(14-12-17)36(26,34)35/h11-14,18H,2-10,15-16H2,1H3,(H,27,28)/f/h28H
InChI_3D	1S/C25H31FN4O5S/c1-2-15-30-24(32)21-23(28-22(27-21)18-8-4-3-5-9-18)29(25(30)33)16-7-6-10-20(31)17-11-13-19(14-12-17)36(26,34)35/h11-14,18H,2-10,15-16H2,1H3,(H,27,28)
AuxInfo	1/1/N:19,21,13,14,15,22,23,16,17,20,1,2,3,4,24,25,5,18,6,12,7,9,8,10,11,35,26,27,28,29,32,30,31,33,34,36/E:(4,5)(8,9)(11,12)(13,14)(34,35)/F:m/E:m/CRV:36.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;;s5;;s13;s13;s14;s15;s9s16s17;;s12;s19;s20;s22;s21;s23;s7d9;s8s9;s8s11s25;s10s11s24;d10;d11;d12;;;;s6d33d34s35;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-.8668,-8.5111,0;-1.7334,-7.0081,0;-1.7376,-9.0132,0;-2.6043,-7.5102,0;-.8691,-7.5111,0;-2.6107,-8.5153,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-.0028,-7.0116,0;5.7052,.284,0;4.7658,.6268,0;5.8837,-.7,0;3.9971,-.0209,0;5.115,-1.3477,0;4.1678,-1.0114,0;-3.4704,.9845,0;-.0023,-6.0116,0;-2.603,.4871,0;-.0017,-5.0116,0;-.0011,-4.0116,0;-1.7355,-.0104,0;-.0006,-3.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;.8629,-7.5121,0;-2.9775,-9.8811,0;-3.9766,-8.1485,0;-4.3434,-9.5144,0;-3.4771,-9.0148,0;-.4336,-8.7608,0;-1.7324,-6.5081,0;-1.7364,-9.5132,0;-3.0364,-7.2587,0;6.2052,.2855,0;5.7915,.7765,0;5.0158,1.0599,0;4.3825,.9478,0;6.135,-1.1323,0;6.3529,-.5271,0;3.7471,.4121,0;3.5269,-.191,0;4.8676,-1.7822,0;5.4993,-1.6675,0;4.0829,-1.5041,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5023,-6.0113,0;.4977,-6.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5017,-5.0113,0;.4983,-5.0119,0;-.5011,-4.0113,0;.4989,-4.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;-.5006,-3.0113,0;.4994,-3.0119,0;1.9803,-2.3018,0;
Duplicates	CHEMBL108552_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108552_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108552_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108552_t0.sdf