CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112320 (13491)

Formula C₁₃H₁₀BrNO₄

MW 324.13

InChIKey ZIRIVJXXDORKQE-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.7416

PSA 79.54

MR 73.8812

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.76214

PM7_Total_Energy_ev -3321.04707

PM7_Electronic_Energy_ev -20337.4825

PM7_Dipole_Debye 10.60584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 287

PM7_COSMO_Volue_cubic_ang 305.65

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.48

PM7_Global_Hardness_ev 3.74

PM7_Global_Softness_ev 0.26737967914438504

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -0.935

PM7_Electrophilicity_ev 3.389201203208556

OPENEYE_Name ~{N}-(4-bromophenyl)-4-hydroxy-6-methyl-2-oxo-pyran-3-carboxamide

SMILES c1cc(ccc1NC(=O)c2c(cc(oc2=O)C)O)Br

Canonical_SMILES Brc1ccc(cc1)NC(=O)c1c(O)cc(oc1=O)C

InChI 1/C13H10BrNO4/c1-7-6-10(16)11(13(18)19-7)12(17)15-9-4-2-8(14)3-5-9/h2-6,16H,1H3,(H,15,17)/f/h15H

InChI_3D 1S/C13H10BrNO4/c1-7-6-10(16)11(13(18)19-7)12(17)15-9-4-2-8(14)3-5-9/h2-6,16H,1H3,(H,15,17)

AuxInfo 1/1/N:13,3,4,1,2,7,10,6,5,9,8,12,11,19,14,18,16,15,17/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCCNOOOOBrHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7d8;d7;s8;s8;s10;s5s12;d11;d12;s10s11;s9;s6;s1;s2;s3;s4;s7;s13;s13;s13;s14;s18;/rC:4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;3.4648,-.0063,0;5.2044,-1.014,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;-1.735,2.0001,0;2.5995,.495,0;1.735,2.0001,0;1.7313,-1.0038,0;0,2.0104,0;0,-1,0;6.0697,-1.5152,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.6003,.995,0;.433,-1.25,0;

Duplicates CHEMBL112320

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112320.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112320.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112320.sdf

Formula	C₁₃H₁₀BrNO₄
MW	324.13
InChIKey	ZIRIVJXXDORKQE-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.7416
PSA	79.54
MR	73.8812
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.76214
PM7_Total_Energy_ev	-3321.04707
PM7_Electronic_Energy_ev	-20337.4825
PM7_Dipole_Debye	10.60584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	287
PM7_COSMO_Volue_cubic_ang	305.65
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.48
PM7_Global_Hardness_ev	3.74
PM7_Global_Softness_ev	0.26737967914438504
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-0.935
PM7_Electrophilicity_ev	3.389201203208556
OPENEYE_Name	~{N}-(4-bromophenyl)-4-hydroxy-6-methyl-2-oxo-pyran-3-carboxamide
SMILES	c1cc(ccc1NC(=O)c2c(cc(oc2=O)C)O)Br
Canonical_SMILES	Brc1ccc(cc1)NC(=O)c1c(O)cc(oc1=O)C
InChI	1/C13H10BrNO4/c1-7-6-10(16)11(13(18)19-7)12(17)15-9-4-2-8(14)3-5-9/h2-6,16H,1H3,(H,15,17)/f/h15H
InChI_3D	1S/C13H10BrNO4/c1-7-6-10(16)11(13(18)19-7)12(17)15-9-4-2-8(14)3-5-9/h2-6,16H,1H3,(H,15,17)
AuxInfo	1/1/N:13,3,4,1,2,7,10,6,5,9,8,12,11,19,14,18,16,15,17/E:(2,3)(4,5)/F:m/E:m/rA:29nCCCCCCCCCCCCCNOOOOBrHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7d8;d7;s8;s8;s10;s5s12;d11;d12;s10s11;s9;s6;s1;s2;s3;s4;s7;s13;s13;s13;s14;s18;/rC:4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;3.4648,-.0063,0;5.2044,-1.014,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;-1.735,2.0001,0;2.5995,.495,0;1.735,2.0001,0;1.7313,-1.0038,0;0,2.0104,0;0,-1,0;6.0697,-1.5152,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.6003,.995,0;.433,-1.25,0;
Duplicates	CHEMBL112320
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112320.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112320.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112320.sdf