CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183722 (98503)

Formula C₁₀H₁₂BrN₅O₅

MW 362.14

InChIKey ASUCSHXLTWZYBA-BPHJGAPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP -1.343

PSA 159.51

MR 73.1995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.74212

PM7_Total_Energy_ev -4018.91905

PM7_Electronic_Energy_ev -28333.39077

PM7_Dipole_Debye 7.99605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 278.49

PM7_COSMO_Volue_cubic_ang 324.8

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.801620041200706

OPENEYE_Name 2-amino-8-bromo-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one

SMILES c12c(nc([nH]c1=O)N)n(c(n2)Br)C3C(C(C(O3)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(Br)nc2c1nc(N)[nH]c2=O

InChI 1/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/f/h15H,12H2

InChI_3D 1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5-,8-/m1/s1

AuxInfo 1/1/N:10,8,1,6,7,2,4,9,3,5,21,15,11,12,14,13,20,18,19,16,17/F:m/rA:33cCCCCCCCCCCNNNNNOOOOOBrHHHHHHHHHHHH/rB:d1;;s1;;;s6;s6;s7;s8;s1d3;s2d5;s2s3s9;s4s5;s5;d4;s8s9;s6;s7;s10;s3;s6;s7;s8;s9;s10;s10;s14;s15;s15;s18;s19;s20;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.0735,-3.7767,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.9052,-3.5712,0;3.4178,-1.0114,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.0293,-4.266,0;.1762,-3.2874,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;

Duplicates ChEBI183722

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183722.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183722.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183722.sdf

Formula	C₁₀H₁₂BrN₅O₅
MW	362.14
InChIKey	ASUCSHXLTWZYBA-BPHJGAPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	-1.343
PSA	159.51
MR	73.1995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.74212
PM7_Total_Energy_ev	-4018.91905
PM7_Electronic_Energy_ev	-28333.39077
PM7_Dipole_Debye	7.99605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	278.49
PM7_COSMO_Volue_cubic_ang	324.8
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.801620041200706
OPENEYE_Name	2-amino-8-bromo-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one
SMILES	c12c(nc([nH]c1=O)N)n(c(n2)Br)C3C(C(C(O3)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(Br)nc2c1nc(N)[nH]c2=O
InChI	1/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/f/h15H,12H2
InChI_3D	1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5-,8-/m1/s1
AuxInfo	1/1/N:10,8,1,6,7,2,4,9,3,5,21,15,11,12,14,13,20,18,19,16,17/F:m/rA:33cCCCCCCCCCCNNNNNOOOOOBrHHHHHHHHHHHH/rB:d1;;s1;;;s6;s6;s7;s8;s1d3;s2d5;s2s3s9;s4s5;s5;d4;s8s9;s6;s7;s10;s3;s6;s7;s8;s9;s10;s10;s14;s15;s15;s18;s19;s20;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.0735,-3.7767,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.9052,-3.5712,0;3.4178,-1.0114,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.0293,-4.266,0;.1762,-3.2874,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.2388,-3.9436,0;
Duplicates	ChEBI183722
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183722.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183722.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183722.sdf