CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188848_p0 (103128)

Formula C₂₀H₂₅N₅O₃S

MW 415.51

InChIKey MURUHMTVTKOWBY-HBAFCJMWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.1219

PSA 132.32

MR 115.671

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.63446

PM7_Total_Energy_ev -4786.73638

PM7_Electronic_Energy_ev -43410.64622

PM7_Dipole_Debye 6.30502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 367.22

PM7_COSMO_Volue_cubic_ang 507.68

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -4.4385

PM7_Electronigativity_ev 4.4385

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 2.3864666565717747

OPENEYE_Name 2-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethylamino]-5-[(2-oxo-1~{H}-pyridin-4-yl)methyl]-1~{H}-pyrimidin-6-one

SMILES c1cc(oc1CN(C)C)CSCCNc2ncc(c(=O)[nH]2)Cc3cc[nH]c(=O)c3

Canonical_SMILES CN(Cc1ccc(o1)CSCCNc1ncc(c(=O)[nH]1)Cc1cc[nH]c(=O)c1)C

InChI 1/C20H25N5O3S/c1-25(2)12-16-3-4-17(28-16)13-29-8-7-22-20-23-11-15(19(27)24-20)9-14-5-6-21-18(26)10-14/h3-6,10-11H,7-9,12-13H2,1-2H3,(H,21,26)(H2,22,23,24,27)/f/h21-22,24H

InChI_3D 1S/C20H25N5O3S/c1-25(2)12-16-3-4-17(28-16)13-29-8-7-22-20-23-11-15(19(27)24-20)9-14-5-6-21-18(26)10-14/h3-6,10-11H,7-9,12-13H2,1-2H3,(H,21,26)(H2,22,23,24,27)

AuxInfo 1/1/N:14,15,1,2,5,8,19,20,18,6,7,16,17,9,10,3,4,11,12,13,22,24,21,23,25,26,27,28,29/E:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;d5;s5d6;d7;s6;s10;;;;s3;s4;s9s10;;s19;s7d13;s8s11;s12s13;s13s19;s14s15s16;d11;d12;s3s4;s17s20;s1;s2;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:5.9005,-7.867,0;5.2325,-7.1209,0;5.3958,-8.7303,0;4.3154,-7.5234,0;-.8675,.4975,0;.8675,.4975,0;-.8653,-2.5012,0;-.8675,1.5027,0;;0,-2,0;.8675,1.5027,0;.8697,-2.5038,0;.0003,-4.0049,0;7.199,-10.6663,0;5.615,-11.3669,0;5.8003,-9.6448,0;3.4515,-7.0197,0;0,-1,0;.8599,-5.5086,0;1.7238,-6.0123,0;-.8695,-3.5012,0;0,2.0104,0;.8742,-3.5087,0;-.004,-5.0049,0;6.2048,-10.5593,0;1.735,2.0001,0;1.735,-2.0024,0;4.4172,-8.5228,0;2.5876,-6.516,0;6.398,-7.8169,0;5.3385,-6.6322,0;-1.3001,.2469,0;1.3001,.2469,0;-1.298,-2.2506,0;-1.3012,1.7514,0;7.2525,-10.1692,0;7.1456,-11.1634,0;7.6962,-10.7198,0;6.0188,-11.6618,0;5.2112,-11.072,0;5.3201,-11.7707,0;6.2576,-9.4426,0;5.343,-9.847,0;3.1997,-7.4516,0;3.7034,-6.5878,0;.5,-1,0;-.5,-1,0;.608,-5.9406,0;1.1117,-5.0767,0;1.9756,-5.5804,0;1.4719,-6.4443,0;0,2.5104,0;1.3068,-3.7593,0;-.4381,-5.2531,0;

Duplicates ChEBI188848_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188848_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188848_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188848_p0.sdf

Formula	C₂₀H₂₅N₅O₃S
MW	415.51
InChIKey	MURUHMTVTKOWBY-HBAFCJMWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.1219
PSA	132.32
MR	115.671
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.63446
PM7_Total_Energy_ev	-4786.73638
PM7_Electronic_Energy_ev	-43410.64622
PM7_Dipole_Debye	6.30502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	367.22
PM7_COSMO_Volue_cubic_ang	507.68
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-4.4385
PM7_Electronigativity_ev	4.4385
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	2.3864666565717747
OPENEYE_Name	2-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethylamino]-5-[(2-oxo-1~{H}-pyridin-4-yl)methyl]-1~{H}-pyrimidin-6-one
SMILES	c1cc(oc1CN(C)C)CSCCNc2ncc(c(=O)[nH]2)Cc3cc[nH]c(=O)c3
Canonical_SMILES	CN(Cc1ccc(o1)CSCCNc1ncc(c(=O)[nH]1)Cc1cc[nH]c(=O)c1)C
InChI	1/C20H25N5O3S/c1-25(2)12-16-3-4-17(28-16)13-29-8-7-22-20-23-11-15(19(27)24-20)9-14-5-6-21-18(26)10-14/h3-6,10-11H,7-9,12-13H2,1-2H3,(H,21,26)(H2,22,23,24,27)/f/h21-22,24H
InChI_3D	1S/C20H25N5O3S/c1-25(2)12-16-3-4-17(28-16)13-29-8-7-22-20-23-11-15(19(27)24-20)9-14-5-6-21-18(26)10-14/h3-6,10-11H,7-9,12-13H2,1-2H3,(H,21,26)(H2,22,23,24,27)
AuxInfo	1/1/N:14,15,1,2,5,8,19,20,18,6,7,16,17,9,10,3,4,11,12,13,22,24,21,23,25,26,27,28,29/E:(1,2)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;d5;s5d6;d7;s6;s10;;;;s3;s4;s9s10;;s19;s7d13;s8s11;s12s13;s13s19;s14s15s16;d11;d12;s3s4;s17s20;s1;s2;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:5.9005,-7.867,0;5.2325,-7.1209,0;5.3958,-8.7303,0;4.3154,-7.5234,0;-.8675,.4975,0;.8675,.4975,0;-.8653,-2.5012,0;-.8675,1.5027,0;;0,-2,0;.8675,1.5027,0;.8697,-2.5038,0;.0003,-4.0049,0;7.199,-10.6663,0;5.615,-11.3669,0;5.8003,-9.6448,0;3.4515,-7.0197,0;0,-1,0;.8599,-5.5086,0;1.7238,-6.0123,0;-.8695,-3.5012,0;0,2.0104,0;.8742,-3.5087,0;-.004,-5.0049,0;6.2048,-10.5593,0;1.735,2.0001,0;1.735,-2.0024,0;4.4172,-8.5228,0;2.5876,-6.516,0;6.398,-7.8169,0;5.3385,-6.6322,0;-1.3001,.2469,0;1.3001,.2469,0;-1.298,-2.2506,0;-1.3012,1.7514,0;7.2525,-10.1692,0;7.1456,-11.1634,0;7.6962,-10.7198,0;6.0188,-11.6618,0;5.2112,-11.072,0;5.3201,-11.7707,0;6.2576,-9.4426,0;5.343,-9.847,0;3.1997,-7.4516,0;3.7034,-6.5878,0;.5,-1,0;-.5,-1,0;.608,-5.9406,0;1.1117,-5.0767,0;1.9756,-5.5804,0;1.4719,-6.4443,0;0,2.5104,0;1.3068,-3.7593,0;-.4381,-5.2531,0;
Duplicates	ChEBI188848_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188848_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188848_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188848_p0.sdf