CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107499_t1 (8006)

Formula C₂₄H₂₉FN₄O₅S

MW 504.58

InChIKey JDDRQMHCGUXFQL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

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 3.8

logP 4.7461

PSA 132.27

MR 131.306

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.42214

PM7_Total_Energy_ev -6204.00255

PM7_Electronic_Energy_ev -61574.79689

PM7_Dipole_Debye 2.42048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 411.31

PM7_COSMO_Volue_cubic_ang 588.47

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 3.4842994182246043

OPENEYE_Name 4-[5-(8-cyclopentyl-2,6-dioxo-1-propyl-7~{H}-purin-3-yl)pentanoyl]benzenesulfonyl fluoride

SMILES c1cc(ccc1C(=O)CCCCn2c3c(c(=O)n(c2=O)CCC)[nH]c(n3)C4CCCC4)S(=O)(=O)F

Canonical_SMILES CCCn1c(=O)c2[nH]c(nc2n(c1=O)CCCCC(=O)c1ccc(cc1)S(=O)(=O)F)C1CCCC1

InChI 1/C24H29FN4O5S/c1-2-14-29-23(31)20-22(27-21(26-20)17-7-3-4-8-17)28(24(29)32)15-6-5-9-19(30)16-10-12-18(13-11-16)35(25,33)34/h10-13,17H,2-9,14-15H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H29FN4O5S/c1-2-14-29-23(31)20-22(27-21(26-20)17-7-3-4-8-17)28(24(29)32)15-6-5-9-19(30)16-10-12-18(13-11-16)35(25,33)34/h10-13,17H,2-9,14-15H2,1H3,(H,26,27)

AuxInfo 1/1/N:18,20,13,14,21,22,15,16,19,1,2,3,4,23,24,5,17,6,12,7,9,8,10,11,34,25,26,27,28,31,29,30,32,33,35/E:(3,4)(7,8)(10,11)(12,13)(33,34)/F:m/E:m/CRV:35.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;;s5;;s13;s13;s14;s9s15s16;;s12;s18;s19;s21;s20;s22;s7s9;s8d9;s8s11s24;s10s11s23;d10;d11;d12;;;;s6d32d33s34;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/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;4.9764,-2.4124,0;5.6478,-1.6691,0;4.0613,-2.0057,0;5.1453,-.7994,0;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;5.3807,-2.7067,0;4.7264,-2.8454,0;6.0524,-1.3754,0;5.982,-2.041,0;3.9067,-2.4812,0;3.5724,-1.9013,0;4.9895,-.3243,0;5.6018,-.5953,0;4.1145,-.5142,0;-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,.2786,0;

Duplicates CHEMBL107499_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107499_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107499_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107499_t1.sdf

Formula	C₂₄H₂₉FN₄O₅S
MW	504.58
InChIKey	JDDRQMHCGUXFQL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
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	3.8
logP	4.7461
PSA	132.27
MR	131.306
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.42214
PM7_Total_Energy_ev	-6204.00255
PM7_Electronic_Energy_ev	-61574.79689
PM7_Dipole_Debye	2.42048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	411.31
PM7_COSMO_Volue_cubic_ang	588.47
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	3.4842994182246043
OPENEYE_Name	4-[5-(8-cyclopentyl-2,6-dioxo-1-propyl-7~{H}-purin-3-yl)pentanoyl]benzenesulfonyl fluoride
SMILES	c1cc(ccc1C(=O)CCCCn2c3c(c(=O)n(c2=O)CCC)[nH]c(n3)C4CCCC4)S(=O)(=O)F
Canonical_SMILES	CCCn1c(=O)c2[nH]c(nc2n(c1=O)CCCCC(=O)c1ccc(cc1)S(=O)(=O)F)C1CCCC1
InChI	1/C24H29FN4O5S/c1-2-14-29-23(31)20-22(27-21(26-20)17-7-3-4-8-17)28(24(29)32)15-6-5-9-19(30)16-10-12-18(13-11-16)35(25,33)34/h10-13,17H,2-9,14-15H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H29FN4O5S/c1-2-14-29-23(31)20-22(27-21(26-20)17-7-3-4-8-17)28(24(29)32)15-6-5-9-19(30)16-10-12-18(13-11-16)35(25,33)34/h10-13,17H,2-9,14-15H2,1H3,(H,26,27)
AuxInfo	1/1/N:18,20,13,14,21,22,15,16,19,1,2,3,4,23,24,5,17,6,12,7,9,8,10,11,34,25,26,27,28,31,29,30,32,33,35/E:(3,4)(7,8)(10,11)(12,13)(33,34)/F:m/E:m/CRV:35.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7;;s5;;s13;s13;s14;s9s15s16;;s12;s18;s19;s21;s20;s22;s7s9;s8d9;s8s11s24;s10s11s23;d10;d11;d12;;;;s6d32d33s34;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/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;4.9764,-2.4124,0;5.6478,-1.6691,0;4.0613,-2.0057,0;5.1453,-.7994,0;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;5.3807,-2.7067,0;4.7264,-2.8454,0;6.0524,-1.3754,0;5.982,-2.041,0;3.9067,-2.4812,0;3.5724,-1.9013,0;4.9895,-.3243,0;5.6018,-.5953,0;4.1145,-.5142,0;-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,.2786,0;
Duplicates	CHEMBL107499_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107499_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107499_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107499_t1.sdf