CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI490877 (108754)

Formula C₁₀H₁₂N₄O₃

MW 236.23

InChIKey BXZVVICBKDXVGW-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP -0.2105

PSA 93.03

MR 58.7715

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.90977

PM7_Total_Energy_ev -3020.05239

PM7_Electronic_Energy_ev -18819.37049

PM7_Dipole_Debye 6.44198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 242.22

PM7_COSMO_Volue_cubic_ang 261.54

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 8.642

PM7_Global_Hardness_ev 4.321

PM7_Global_Softness_ev 0.23142791020597084

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -1.08025

PM7_Electrophilicity_ev 2.9509951400138856

OPENEYE_Name 9-[(2~{R},5~{S})-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one

SMILES c1nc2c(n1C3CCC(O3)CO)nc[nH]c2=O

Canonical_SMILES OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O

InChI 1/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/f/h12H

InChI_3D 1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1

AuxInfo 1/1/N:6,7,10,4,1,8,9,2,3,5,12,14,11,13,17,15,16/F:m/rA:29cCCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d1s2;s3d4;s1s3s9;s4s5;d5;s8s9;s10;s1;s4;s6;s6;s7;s7;s8;s9;s10;s10;s14;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;1.1523,-2.9869,0;-1.6392,-3.417,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;2.3695,-4.6842,0;1.7146,-4.8232,0;3.039,-3.3518,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-1.3017,-.2592,0;-1.9728,-3.7894,0;

Duplicates ChEBI490877

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000490750-0000490999/ChEBI490877.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000490750-0000490999/ChEBI490877.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000490750-0000490999/ChEBI490877.sdf

Formula	C₁₀H₁₂N₄O₃
MW	236.23
InChIKey	BXZVVICBKDXVGW-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	-0.2105
PSA	93.03
MR	58.7715
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.90977
PM7_Total_Energy_ev	-3020.05239
PM7_Electronic_Energy_ev	-18819.37049
PM7_Dipole_Debye	6.44198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	242.22
PM7_COSMO_Volue_cubic_ang	261.54
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	8.642
PM7_Global_Hardness_ev	4.321
PM7_Global_Softness_ev	0.23142791020597084
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-1.08025
PM7_Electrophilicity_ev	2.9509951400138856
OPENEYE_Name	9-[(2~{R},5~{S})-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1C3CCC(O3)CO)nc[nH]c2=O
Canonical_SMILES	OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O
InChI	1/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/f/h12H
InChI_3D	1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1
AuxInfo	1/1/N:6,7,10,4,1,8,9,2,3,5,12,14,11,13,17,15,16/F:m/rA:29cCCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d1s2;s3d4;s1s3s9;s4s5;d5;s8s9;s10;s1;s4;s6;s6;s7;s7;s8;s9;s10;s10;s14;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;1.1523,-2.9869,0;-1.6392,-3.417,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;2.3695,-4.6842,0;1.7146,-4.8232,0;3.039,-3.3518,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-1.3017,-.2592,0;-1.9728,-3.7894,0;
Duplicates	ChEBI490877
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000490750-0000490999/ChEBI490877.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000490750-0000490999/ChEBI490877.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000490750-0000490999/ChEBI490877.sdf