CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42495_t1 (13136)

Formula C₁₁H₁₆N₅O₄

MW 282.28

InChIKey OSJKVJLQKNAQLK-WCWOHIDCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.59

logP -1.7562

PSA 142.44

MR 67.2795

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.75595

PM7_Total_Energy_ev -3670.99216

PM7_Electronic_Energy_ev -25589.2249

PM7_Dipole_Debye 11.3878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.959

PM7_LUMO_Energy_ev -4.825

PM7_COSMO_Area_square_ang 278.12

PM7_COSMO_Volue_cubic_ang 309.23

PM7_Electron_Affinity_ev 4.825

PM7_Ionization_Energy_ev 12.959

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -8.892

PM7_Electronigativity_ev 8.892

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 9.720637324809442

OPENEYE_Name [3-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-ylidene]ammonium

SMILES c1nc2c(c(=[NH2+])n1C)n[nH]c2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1ncn(c2=[NH2])C

InChI 1/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,12,17-19H,2H2,1H3,(H,14,15)/p+1/fC11H16N5O4/h12,14H/q+1

InChI_3D 1S/C11H16N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3,(H,14,15)/t4-,8-,9-,10+/m1/s1

AuxInfo 1/1/N:10,11,1,9,2,4,3,8,7,6,5,16,12,14,13,15,20,19,18,17/F:m/rA:36cCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHH/rB:;s2;d2;s3;s4;s6;s7;s8;;s9;d1s2;d3;s4s13;s1s5s10;d5;s6s9;s7;s8;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s14;s16;s18;s19;s20;s16;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.1348,-2.7774,0;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;-1.7355,-.0104,0;4.893,-1.8189,0;0,-2.0116,0;1.8258,-.1969,0;2.4178,-1.0115,0;-.868,-.5079,0;0,1,0;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;5.564,-1.0775,0;-1.3007,-1.7643,0;1.6455,-2.8803,0;2.1818,-4.2694,0;3.0589,-4.4571,0;4.1222,-3.4117,0;-1.4867,.4233,0;-1.9842,-.4442,0;-2.1692,.2383,0;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;-.433,1.25,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;.433,1.25,0;

Duplicates ChEBI42495_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42495_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42495_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42495_t1.sdf

Formula	C₁₁H₁₆N₅O₄
MW	282.28
InChIKey	OSJKVJLQKNAQLK-WCWOHIDCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.59
logP	-1.7562
PSA	142.44
MR	67.2795
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.75595
PM7_Total_Energy_ev	-3670.99216
PM7_Electronic_Energy_ev	-25589.2249
PM7_Dipole_Debye	11.3878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.959
PM7_LUMO_Energy_ev	-4.825
PM7_COSMO_Area_square_ang	278.12
PM7_COSMO_Volue_cubic_ang	309.23
PM7_Electron_Affinity_ev	4.825
PM7_Ionization_Energy_ev	12.959
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-8.892
PM7_Electronigativity_ev	8.892
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	9.720637324809442
OPENEYE_Name	[3-[(2~{S},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-ylidene]ammonium
SMILES	c1nc2c(c(=[NH2+])n1C)n[nH]c2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1ncn(c2=[NH2])C
InChI	1/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,12,17-19H,2H2,1H3,(H,14,15)/p+1/fC11H16N5O4/h12,14H/q+1
InChI_3D	1S/C11H16N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3,(H,14,15)/t4-,8-,9-,10+/m1/s1
AuxInfo	1/1/N:10,11,1,9,2,4,3,8,7,6,5,16,12,14,13,15,20,19,18,17/F:m/rA:36cCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHH/rB:;s2;d2;s3;s4;s6;s7;s8;;s9;d1s2;d3;s4s13;s1s5s10;d5;s6s9;s7;s8;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s14;s16;s18;s19;s20;s16;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.1348,-2.7774,0;2.2352,-3.7722,0;3.2145,-3.9819,0;3.7187,-3.1165,0;-1.7355,-.0104,0;4.893,-1.8189,0;0,-2.0116,0;1.8258,-.1969,0;2.4178,-1.0115,0;-.868,-.5079,0;0,1,0;3.0479,-2.3687,0;.4852,-3.7666,0;4.811,-4.6986,0;5.564,-1.0775,0;-1.3007,-1.7643,0;1.6455,-2.8803,0;2.1818,-4.2694,0;3.0589,-4.4571,0;4.1222,-3.4117,0;-1.4867,.4233,0;-1.9842,-.4442,0;-2.1692,.2383,0;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;-.433,1.25,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;.433,1.25,0;
Duplicates	ChEBI42495_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42495_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42495_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42495_t1.sdf