CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102454 (2602)

Formula C₉H₁₁BrN₂O₃

MW 275.1

InChIKey ONVNQSRFNPYKEL-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 0.9966

PSA 64.09

MR 58.4837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.55439

PM7_Total_Energy_ev -2735.27524

PM7_Electronic_Energy_ev -16219.80098

PM7_Dipole_Debye 6.21684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 236.05

PM7_COSMO_Volue_cubic_ang 256.18

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 2.8941475559616263

OPENEYE_Name 5-bromo-1-[(2~{R},5~{R})-5-methyltetrahydrofuran-2-yl]pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)n1C2CCC(O2)C)Br

Canonical_SMILES C[C@@H]1CC[C@@H](O1)n1cc(Br)c(=O)[nH]c1=O

InChI 1/C9H11BrN2O3/c1-5-2-3-7(15-5)12-4-6(10)8(13)11-9(12)14/h4-5,7H,2-3H2,1H3,(H,11,13,14)/f/h11H

InChI_3D 1S/C9H11BrN2O3/c1-5-2-3-7(15-5)12-4-6(10)8(13)11-9(12)14/h4-5,7H,2-3H2,1H3,(H,11,13,14)/t5-,7-/m1/s1

AuxInfo 1/1/N:9,5,6,1,7,2,8,3,4,15,10,11,12,13,14/F:m/rA:26cCCCCCCCCCNNOOOBrHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s7;s3s4;s1s4s8;d3;d4;s7s8;s2;s1;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;-.8653,-.5012,0;-.4337,1.2538,0;1.2333,4.3987,0;1.8991,4.3285,0;.1849,3.3383,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;2.8926,5.034,0;3.7019,4.4465,0;3.591,5.1449,0;2.1675,-.2506,0;

Duplicates CHEMBL102454

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102454.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102454.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102454.sdf

Formula	C₉H₁₁BrN₂O₃
MW	275.1
InChIKey	ONVNQSRFNPYKEL-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	0.9966
PSA	64.09
MR	58.4837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.55439
PM7_Total_Energy_ev	-2735.27524
PM7_Electronic_Energy_ev	-16219.80098
PM7_Dipole_Debye	6.21684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	236.05
PM7_COSMO_Volue_cubic_ang	256.18
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	2.8941475559616263
OPENEYE_Name	5-bromo-1-[(2~{R},5~{R})-5-methyltetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CCC(O2)C)Br
Canonical_SMILES	C[C@@H]1CC[C@@H](O1)n1cc(Br)c(=O)[nH]c1=O
InChI	1/C9H11BrN2O3/c1-5-2-3-7(15-5)12-4-6(10)8(13)11-9(12)14/h4-5,7H,2-3H2,1H3,(H,11,13,14)/f/h11H
InChI_3D	1S/C9H11BrN2O3/c1-5-2-3-7(15-5)12-4-6(10)8(13)11-9(12)14/h4-5,7H,2-3H2,1H3,(H,11,13,14)/t5-,7-/m1/s1
AuxInfo	1/1/N:9,5,6,1,7,2,8,3,4,15,10,11,12,13,14/F:m/rA:26cCCCCCCCCCNNOOOBrHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s7;s3s4;s1s4s8;d3;d4;s7s8;s2;s1;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;-.8653,-.5012,0;-.4337,1.2538,0;1.2333,4.3987,0;1.8991,4.3285,0;.1849,3.3383,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;2.8926,5.034,0;3.7019,4.4465,0;3.591,5.1449,0;2.1675,-.2506,0;
Duplicates	CHEMBL102454
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102454.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102454.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102454.sdf