CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188848_p7 (103129)

Formula C₂₀H₂₆N₅O₃S

MW 416.52

InChIKey MURUHMTVTKOWBY-KIKFBFPSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 0.7048

PSA 133.52

MR 116.929

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.82995

PM7_Total_Energy_ev -4794.68001

PM7_Electronic_Energy_ev -43920.57496

PM7_Dipole_Debye 7.51636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.332

PM7_LUMO_Energy_ev -3.261

PM7_COSMO_Area_square_ang 368.32

PM7_COSMO_Volue_cubic_ang 515.66

PM7_Electron_Affinity_ev 3.261

PM7_Ionization_Energy_ev 11.332

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -7.2965

PM7_Electronigativity_ev 7.2965

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 6.596321676372197

OPENEYE_Name dimethyl-[[5-[2-[[6-oxo-5-[(2-oxo-1~{H}-pyridin-4-yl)methyl]-1~{H}-pyrimidin-2-yl]amino]ethylsulfanylmethyl]-2-furyl]methyl]ammonium

SMILES c1cc(oc1C[NH+](C)C)CSCCNc2ncc(c(=O)[nH]2)Cc3cc[nH]c(=O)c3

Canonical_SMILES C[NH+](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)/p+1/fC20H26N5O3S/h21-22,24-25H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:5.3953,-8.7336,0;4.4168,-8.5198,0;5.8979,-7.8692,0;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;7.7897,-6.6771,0;8.8833,-7.5737,0;6.893,-7.7707,0;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;7.8882,-7.6722,0;1.735,2.0001,0;1.735,-2.0024,0;5.2353,-7.1197,0;2.5876,-6.516,0;5.5966,-9.1913,0;4.0438,-8.8527,0;-1.3001,.2469,0;1.3001,.2469,0;-1.298,-2.2506,0;-1.3012,1.7514,0;7.2921,-6.7263,0;8.2872,-6.6278,0;7.7404,-6.1795,0;8.8341,-7.0762,0;8.9325,-8.0713,0;9.3809,-7.5245,0;6.8438,-7.2731,0;6.9422,-8.2683,0;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;7.9374,-8.1698,0;

Duplicates ChEBI188848_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188848_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188848_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188848_p7.sdf

Formula	C₂₀H₂₆N₅O₃S
MW	416.52
InChIKey	MURUHMTVTKOWBY-KIKFBFPSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	0.7048
PSA	133.52
MR	116.929
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.82995
PM7_Total_Energy_ev	-4794.68001
PM7_Electronic_Energy_ev	-43920.57496
PM7_Dipole_Debye	7.51636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.332
PM7_LUMO_Energy_ev	-3.261
PM7_COSMO_Area_square_ang	368.32
PM7_COSMO_Volue_cubic_ang	515.66
PM7_Electron_Affinity_ev	3.261
PM7_Ionization_Energy_ev	11.332
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-7.2965
PM7_Electronigativity_ev	7.2965
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	6.596321676372197
OPENEYE_Name	dimethyl-[[5-[2-[[6-oxo-5-[(2-oxo-1~{H}-pyridin-4-yl)methyl]-1~{H}-pyrimidin-2-yl]amino]ethylsulfanylmethyl]-2-furyl]methyl]ammonium
SMILES	c1cc(oc1C[NH+](C)C)CSCCNc2ncc(c(=O)[nH]2)Cc3cc[nH]c(=O)c3
Canonical_SMILES	C[NH+](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)/p+1/fC20H26N5O3S/h21-22,24-25H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCNNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:5.3953,-8.7336,0;4.4168,-8.5198,0;5.8979,-7.8692,0;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;7.7897,-6.6771,0;8.8833,-7.5737,0;6.893,-7.7707,0;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;7.8882,-7.6722,0;1.735,2.0001,0;1.735,-2.0024,0;5.2353,-7.1197,0;2.5876,-6.516,0;5.5966,-9.1913,0;4.0438,-8.8527,0;-1.3001,.2469,0;1.3001,.2469,0;-1.298,-2.2506,0;-1.3012,1.7514,0;7.2921,-6.7263,0;8.2872,-6.6278,0;7.7404,-6.1795,0;8.8341,-7.0762,0;8.9325,-8.0713,0;9.3809,-7.5245,0;6.8438,-7.2731,0;6.9422,-8.2683,0;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;7.9374,-8.1698,0;
Duplicates	ChEBI188848_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188848_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188848_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188848_p7.sdf