CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188917_p0 (103196)

Formula C₁₄H₁₇N₅O₅

MW 335.32

InChIKey JCZSFCLRSONYLH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.59

logP -1.6974

PSA 127.04

MR 81.9174

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.51212

PM7_Total_Energy_ev -4354.50421

PM7_Electronic_Energy_ev -33007.70793

PM7_Dipole_Debye 10.28896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -0.19

PM7_COSMO_Area_square_ang 317.68

PM7_COSMO_Volue_cubic_ang 359.65

PM7_Electron_Affinity_ev 0.19

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -4.2475

PM7_Electronigativity_ev 4.2475

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 2.223198552064079

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-9-one

SMILES c1c(nc2n1c(=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(n1)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

InChI_3D 1S/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/t7-,9-,10-,13-/m1/s1

AuxInfo 1/0/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/rA:41cCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI188917_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188917_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188917_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188917_p0.sdf

Formula	C₁₄H₁₇N₅O₅
MW	335.32
InChIKey	JCZSFCLRSONYLH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.59
logP	-1.6974
PSA	127.04
MR	81.9174
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.51212
PM7_Total_Energy_ev	-4354.50421
PM7_Electronic_Energy_ev	-33007.70793
PM7_Dipole_Debye	10.28896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-0.19
PM7_COSMO_Area_square_ang	317.68
PM7_COSMO_Volue_cubic_ang	359.65
PM7_Electron_Affinity_ev	0.19
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-4.2475
PM7_Electronigativity_ev	4.2475
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	2.223198552064079
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-9-one
SMILES	c1c(nc2n1c(=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(n1)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
InChI_3D	1S/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/t7-,9-,10-,13-/m1/s1
AuxInfo	1/0/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/rA:41cCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI188917_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188917_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188917_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188917_p0.sdf