CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188917_p7 (103197)

Formula C₁₄H₁₈N₅O₅

MW 336.33

InChIKey JCZSFCLRSONYLH-DWHSHRJQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP -1.4832

PSA 129.94

MR 82.8801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.62382

PM7_Total_Energy_ev -4361.39312

PM7_Electronic_Energy_ev -33586.11601

PM7_Dipole_Debye 10.2631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.369

PM7_LUMO_Energy_ev -4.312

PM7_COSMO_Area_square_ang 317.8

PM7_COSMO_Volue_cubic_ang 364.45

PM7_Electron_Affinity_ev 4.312

PM7_Ionization_Energy_ev 12.369

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -8.3405

PM7_Electronigativity_ev 8.3405

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 8.633975456125109

OPENEYE_Name 3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,6-dimethyl-imidazo[1,2-a]purin-5-ium-9-one

SMILES c1c([nH+]c2n1c(=O)c3c(n2C)n(cn3)C4C(C(C(O4)CO)O)O)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1n(C)c1n(c2=O)cc([nH]1)C

InChI 1/C14H17N5O5/c1-6-3-18-12(23)8-11(17(2)14(18)16-6)19(5-15-8)13-10(22)9(21)7(4-20)24-13/h3,5,7,9-10,13,20-22H,4H2,1-2H3/p+1/fC14H18N5O5/h16H/q+1

InChI_3D 1S/C14H18N5O5/c1-6-3-18-12(23)8-11(17(2)14(18)16-6)19(5-15-8)13-10(22)9(21)7(4-20)24-13/h3,5,7,9-10,13,16,20-22H,4H2,1-2H3/t7-,9-,10-,13-/m1/s1

AuxInfo 1/1/N:12,13,1,14,2,4,10,3,8,9,5,7,11,6,15,16,19,17,18,24,22,23,20,21/F:m/rA:42cCCCCCCCCCCCCCCNN+NNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;;s3;;s8;s8;s9;s4;;s10;d2s3;s4d6;s1s6s7;s2s5s11;s5s6s13;d7;s10s11;s8;s9;s14;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s22;s23;s24;s16;/rC:4.2423,.8089,0;;1.5554,.5054,0;4.8306,-.0007,0;1.5554,-.5054,0;3.2903,-.5011,0;2.4229,1.0075,0;-.8005,-2.9737,0;.1789,-2.7645,0;-1.299,-2.1069,0;.285,-1.7685,0;5.8306,-.0007,0;2.4248,-2.0029,0;-2.4732,-.8093,0;.5942,.8178,0;4.2421,-.8105,0;3.2903,.4998,0;.5941,-.8175,0;2.4229,-1.0029,0;2.4253,2.0075,0;-.633,-1.3605,0;-.2595,-4.638,0;1.1789,-2.7651,0;-3.1441,-.0677,0;4.3968,1.2844,0;-.5,0,0;-1.2574,-3.1767,0;.2313,-3.2617,0;-1.7034,-2.401,0;.774,-1.8729,0;5.8306,.4993,0;5.8306,-.5007,0;6.3306,-.0007,0;2.9248,-2.002,0;1.9248,-2.0038,0;2.4257,-2.5029,0;-2.8439,-1.1447,0;-2.1024,-.4738,0;-.594,-5.0096,0;1.4287,-3.1982,0;-3.6329,-.1729,0;4.3965,-1.286,0;

Duplicates ChEBI188917_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188917_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188917_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188917_p7.sdf

Formula	C₁₄H₁₈N₅O₅
MW	336.33
InChIKey	JCZSFCLRSONYLH-DWHSHRJQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	-1.4832
PSA	129.94
MR	82.8801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.62382
PM7_Total_Energy_ev	-4361.39312
PM7_Electronic_Energy_ev	-33586.11601
PM7_Dipole_Debye	10.2631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.369
PM7_LUMO_Energy_ev	-4.312
PM7_COSMO_Area_square_ang	317.8
PM7_COSMO_Volue_cubic_ang	364.45
PM7_Electron_Affinity_ev	4.312
PM7_Ionization_Energy_ev	12.369
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-8.3405
PM7_Electronigativity_ev	8.3405
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	8.633975456125109
OPENEYE_Name	3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,6-dimethyl-imidazo[1,2-a]purin-5-ium-9-one
SMILES	c1c([nH+]c2n1c(=O)c3c(n2C)n(cn3)C4C(C(C(O4)CO)O)O)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1n(C)c1n(c2=O)cc([nH]1)C
InChI	1/C14H17N5O5/c1-6-3-18-12(23)8-11(17(2)14(18)16-6)19(5-15-8)13-10(22)9(21)7(4-20)24-13/h3,5,7,9-10,13,20-22H,4H2,1-2H3/p+1/fC14H18N5O5/h16H/q+1
InChI_3D	1S/C14H18N5O5/c1-6-3-18-12(23)8-11(17(2)14(18)16-6)19(5-15-8)13-10(22)9(21)7(4-20)24-13/h3,5,7,9-10,13,16,20-22H,4H2,1-2H3/t7-,9-,10-,13-/m1/s1
AuxInfo	1/1/N:12,13,1,14,2,4,10,3,8,9,5,7,11,6,15,16,19,17,18,24,22,23,20,21/F:m/rA:42cCCCCCCCCCCCCCCNN+NNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;;s3;;s8;s8;s9;s4;;s10;d2s3;s4d6;s1s6s7;s2s5s11;s5s6s13;d7;s10s11;s8;s9;s14;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s22;s23;s24;s16;/rC:4.2423,.8089,0;;1.5554,.5054,0;4.8306,-.0007,0;1.5554,-.5054,0;3.2903,-.5011,0;2.4229,1.0075,0;-.8005,-2.9737,0;.1789,-2.7645,0;-1.299,-2.1069,0;.285,-1.7685,0;5.8306,-.0007,0;2.4248,-2.0029,0;-2.4732,-.8093,0;.5942,.8178,0;4.2421,-.8105,0;3.2903,.4998,0;.5941,-.8175,0;2.4229,-1.0029,0;2.4253,2.0075,0;-.633,-1.3605,0;-.2595,-4.638,0;1.1789,-2.7651,0;-3.1441,-.0677,0;4.3968,1.2844,0;-.5,0,0;-1.2574,-3.1767,0;.2313,-3.2617,0;-1.7034,-2.401,0;.774,-1.8729,0;5.8306,.4993,0;5.8306,-.5007,0;6.3306,-.0007,0;2.9248,-2.002,0;1.9248,-2.0038,0;2.4257,-2.5029,0;-2.8439,-1.1447,0;-2.1024,-.4738,0;-.594,-5.0096,0;1.4287,-3.1982,0;-3.6329,-.1729,0;4.3965,-1.286,0;
Duplicates	ChEBI188917_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188917_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188917_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188917_p7.sdf