CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42452_t1 (13128)

Formula C₁₀H₁₃N₅O₄

MW 267.24

InChIKey KBHMEHLJSZMEMI-CBSFVCJONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.83

logP -1.3297

PSA 150.4

MR 62.7385

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.79066

PM7_Total_Energy_ev -3514.36037

PM7_Electronic_Energy_ev -23446.57818

PM7_Dipole_Debye 3.31075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 257.77

PM7_COSMO_Volue_cubic_ang 286.38

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 3.039460961342828

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R})-2-(7-amino-2~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(c(n1)N)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]nc2c1ncnc2N

InChI 1/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/f/h14H,11H2

InChI_3D 1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1

AuxInfo 1/1/N:10,1,9,2,4,3,8,7,6,5,15,11,12,13,14,19,18,17,16/F:m/rA:32cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;s2;d2;s3;s4;s6;s7;s8;s9;d1s2;s1d5;s4;d3s13;s5;s6s9;s7;s8;s10;s1;s6;s7;s8;s9;s10;s10;s13;s15;s15;s17;s18;s19;/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;4.893,-1.8189,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;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;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;-.433,1.25,0;.433,1.25,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;

Duplicates ChEBI42452_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42452_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42452_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42452_t1.sdf

Formula	C₁₀H₁₃N₅O₄
MW	267.24
InChIKey	KBHMEHLJSZMEMI-CBSFVCJONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.83
logP	-1.3297
PSA	150.4
MR	62.7385
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.79066
PM7_Total_Energy_ev	-3514.36037
PM7_Electronic_Energy_ev	-23446.57818
PM7_Dipole_Debye	3.31075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	257.77
PM7_COSMO_Volue_cubic_ang	286.38
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	3.039460961342828
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2-(7-amino-2~{H}-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N)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]nc2c1ncnc2N
InChI	1/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/f/h14H,11H2
InChI_3D	1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1
AuxInfo	1/1/N:10,1,9,2,4,3,8,7,6,5,15,11,12,13,14,19,18,17,16/F:m/rA:32cCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;s2;d2;s3;s4;s6;s7;s8;s9;d1s2;s1d5;s4;d3s13;s5;s6s9;s7;s8;s10;s1;s6;s7;s8;s9;s10;s10;s13;s15;s15;s17;s18;s19;/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;4.893,-1.8189,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;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;4.5222,-1.4834,0;5.2637,-2.1545,0;2.9178,-1.0115,0;-.433,1.25,0;.433,1.25,0;.2338,-4.1988,0;4.8618,-5.196,0;5.4107,-.6016,0;
Duplicates	ChEBI42452_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42452_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42452_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42452_t1.sdf