CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191094 (104954)

Formula C₁₁H₁₃N₅O₄

MW 279.26

InChIKey UZSSGAOAYPICBZ-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP -1.0995

PSA 139.54

MR 66.8898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.28506

PM7_Total_Energy_ev -3636.84558

PM7_Electronic_Energy_ev -25306.18265

PM7_Dipole_Debye 1.61762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 267.14

PM7_COSMO_Volue_cubic_ang 299.11

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.8146387591922495

OPENEYE_Name (2~{R},3~{R},4~{S})-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylene-tetrahydrofuran-3,4-diol

SMILES c1nc2c(c(n1)N)ncn2C3(C(C(C(=C)O3)O)O)CO

Canonical_SMILES OC[C@]1(OC(=C)[C@H]([C@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/f/h12H2

InChI_3D 1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11-/m1/s1

AuxInfo 1/1/N:7,11,1,2,6,3,8,9,5,4,10,16,13,12,14,15,20,18,19,17/F:m/rA:33cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s6;s8;s9;s10;d1s4;s1d5;d2s3;s2s4s10;s5;s6s10;s8;s9;s11;s1;s2;s7;s7;s8;s9;s11;s11;s16;s16;s18;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.4524,-4.6926,0;4.1675,-6.2898,0;3.9532,-3.8271,0;3.2818,-3.084,0;2.3665,-3.4907,0;1.3885,-3.6992,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.4728,-4.4896,0;4.6217,-3.0834,0;4.6966,-2.0541,0;.4105,-3.9077,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.6649,-6.341,0;3.8745,-6.6949,0;4.3577,-4.121,0;3.0317,-2.651,0;1.4927,-4.1882,0;1.2842,-3.2102,0;-.433,1.25,0;.433,1.25,0;5.1108,-3.187,0;4.6439,-1.5569,0;.2563,-4.3833,0;

Duplicates ChEBI191094

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191094.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191094.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191094.sdf

Formula	C₁₁H₁₃N₅O₄
MW	279.26
InChIKey	UZSSGAOAYPICBZ-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	-1.0995
PSA	139.54
MR	66.8898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.28506
PM7_Total_Energy_ev	-3636.84558
PM7_Electronic_Energy_ev	-25306.18265
PM7_Dipole_Debye	1.61762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	267.14
PM7_COSMO_Volue_cubic_ang	299.11
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.8146387591922495
OPENEYE_Name	(2~{R},3~{R},4~{S})-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylene-tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N)ncn2C3(C(C(C(=C)O3)O)O)CO
Canonical_SMILES	OC[C@]1(OC(=C)[C@H]([C@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/f/h12H2
InChI_3D	1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11-/m1/s1
AuxInfo	1/1/N:7,11,1,2,6,3,8,9,5,4,10,16,13,12,14,15,20,18,19,17/F:m/rA:33cCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHH/rB:;;d3;s3;;d6;s6;s8;s9;s10;d1s4;s1d5;d2s3;s2s4s10;s5;s6s10;s8;s9;s11;s1;s2;s7;s7;s8;s9;s11;s11;s16;s16;s18;s19;s20;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.4524,-4.6926,0;4.1675,-6.2898,0;3.9532,-3.8271,0;3.2818,-3.084,0;2.3665,-3.4907,0;1.3885,-3.6992,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;2.4728,-4.4896,0;4.6217,-3.0834,0;4.6966,-2.0541,0;.4105,-3.9077,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;4.6649,-6.341,0;3.8745,-6.6949,0;4.3577,-4.121,0;3.0317,-2.651,0;1.4927,-4.1882,0;1.2842,-3.2102,0;-.433,1.25,0;.433,1.25,0;5.1108,-3.187,0;4.6439,-1.5569,0;.2563,-4.3833,0;
Duplicates	ChEBI191094
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191094.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191094.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191094.sdf