CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI472552 (108746)

Formula C₉H₁₁BrN₂O₅

MW 307.1

InChIKey WOVKYSAHUYNSMH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP -1.0602

PSA 104.55

MR 60.8073

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.35627

PM7_Total_Energy_ev -3325.42092

PM7_Electronic_Energy_ev -20278.83168

PM7_Dipole_Debye 7.17241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 253.27

PM7_COSMO_Volue_cubic_ang 278.87

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 8.755

PM7_Global_Hardness_ev 4.3775

PM7_Global_Softness_ev 0.2284408909194746

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -1.094375

PM7_Electrophilicity_ev 2.931972844089092

OPENEYE_Name 5-bromo-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)Br

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O

InChI 1/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/f/h11H

InChI_3D 1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:5,1,9,2,6,7,8,3,4,17,10,11,16,15,12,13,14/F:m/rA:28cCCCCCCCCCNNOOOOOBrHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;s3s4;s1s4s8;d3;d4;s7s8;s6;s9;s2;s1;s5;s5;s6;s7;s8;s9;s9;s10;s15;s16;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.8653,-.5012,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-2.9205,1.4554,0;

Duplicates ChEBI472552

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000472500-0000472749/ChEBI472552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000472500-0000472749/ChEBI472552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000472500-0000472749/ChEBI472552.sdf

Formula	C₉H₁₁BrN₂O₅
MW	307.1
InChIKey	WOVKYSAHUYNSMH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	-1.0602
PSA	104.55
MR	60.8073
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.35627
PM7_Total_Energy_ev	-3325.42092
PM7_Electronic_Energy_ev	-20278.83168
PM7_Dipole_Debye	7.17241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	253.27
PM7_COSMO_Volue_cubic_ang	278.87
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	8.755
PM7_Global_Hardness_ev	4.3775
PM7_Global_Softness_ev	0.2284408909194746
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-1.094375
PM7_Electrophilicity_ev	2.931972844089092
OPENEYE_Name	5-bromo-1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)O)Br
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O
InChI	1/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/f/h11H
InChI_3D	1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:5,1,9,2,6,7,8,3,4,17,10,11,16,15,12,13,14/F:m/rA:28cCCCCCCCCCNNOOOOOBrHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s7;s3s4;s1s4s8;d3;d4;s7s8;s6;s9;s2;s1;s5;s5;s6;s7;s8;s9;s9;s10;s15;s16;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1273,2.406,0;-1.0843,5.1667,0;-2.9192,1.9554,0;-.8653,-.5012,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;2.1675,-.2506,0;-.9789,5.6555,0;-2.9205,1.4554,0;
Duplicates	ChEBI472552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000472500-0000472749/ChEBI472552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000472500-0000472749/ChEBI472552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000472500-0000472749/ChEBI472552.sdf