CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42575_t0 (13145)

Formula C₁₁H₁₅N₅O₄

MW 281.27

InChIKey JRRNRCMIBCSOIH-KSKJGAJJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP -1.3784

PSA 136.41

MR 67.6398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.19845

PM7_Total_Energy_ev -3663.90496

PM7_Electronic_Energy_ev -25285.812

PM7_Dipole_Debye 4.63858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 276.58

PM7_COSMO_Volue_cubic_ang 306.11

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -4.8475

PM7_Electronigativity_ev 4.8475

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 2.893517577884497

OPENEYE_Name (2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-[7-(methylamino)-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl]tetrahydrofuran-3,4-diol

SMILES c1nc2c(c(n1)NC)[nH]nc2C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2NC

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

InChI_3D 1S/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/t4-,8-,9-,10+/m1/s1

AuxInfo 1/1/N:10,11,1,9,2,4,3,8,7,6,5,16,12,13,14,15,20,19,18,17/F:m/rA:35cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s4;s6;s7;s8;;s9;d1s2;s1d5;d4;s3s14;s5s10;s6s9;s7;s8;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s16;s18;s19;s20;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;.866,1.5,0;2.9095,-6.3597,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;2.467,-4.486,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;-1.3007,-1.7643,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;-.433,1.25,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;

Duplicates ChEBI42575_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42575_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42575_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42575_t0.sdf

Formula	C₁₁H₁₅N₅O₄
MW	281.27
InChIKey	JRRNRCMIBCSOIH-KSKJGAJJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	-1.3784
PSA	136.41
MR	67.6398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.19845
PM7_Total_Energy_ev	-3663.90496
PM7_Electronic_Energy_ev	-25285.812
PM7_Dipole_Debye	4.63858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	276.58
PM7_COSMO_Volue_cubic_ang	306.11
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-4.8475
PM7_Electronigativity_ev	4.8475
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	2.893517577884497
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-[7-(methylamino)-1~{H}-pyrazolo[4,3-d]pyrimidin-3-yl]tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)NC)[nH]nc2C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2NC
InChI	1/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/f/h12,16H
InChI_3D	1S/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/t4-,8-,9-,10+/m1/s1
AuxInfo	1/1/N:10,11,1,9,2,4,3,8,7,6,5,16,12,13,14,15,20,19,18,17/F:m/rA:35cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s4;s6;s7;s8;;s9;d1s2;s1d5;d4;s3s14;s5s10;s6s9;s7;s8;s11;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s15;s16;s18;s19;s20;/rC:-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;;2.3665,-3.4907,0;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;.866,1.5,0;2.9095,-6.3597,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;2.467,-4.486,0;4.6947,-2.0532,0;5.3656,-4.8541,0;2.6009,-7.3109,0;-1.3007,-1.7643,0;1.8772,-3.5936,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;2.4339,-6.2054,0;3.3851,-6.514,0;1.9803,.2786,0;-.433,1.25,0;4.6423,-1.556,0;5.8222,-4.6503,0;2.1118,-7.415,0;
Duplicates	ChEBI42575_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42575_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42575_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42575_t0.sdf