CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194129_t0 (2536706)

Formula C₁₁H₇BrN₂O₄

MW 311.09

InChIKey BBFJFJGLAFDPHP-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 3.6902

PSA 91.9

MR 67.8637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.08633

PM7_Total_Energy_ev -3217.15009

PM7_Electronic_Energy_ev -18301.71852

PM7_Dipole_Debye 1.57976

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -2.124

PM7_COSMO_Area_square_ang 273.86

PM7_COSMO_Volue_cubic_ang 283

PM7_Electron_Affinity_ev 2.124

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 7.131

PM7_Global_Hardness_ev 3.5655

PM7_Global_Softness_ev 0.28046557285093254

PM7_Chemical_Potential_ev -5.6895

PM7_Electronigativity_ev 5.6895

PM7_Back_Donation_Energy_ev -0.891375

PM7_Electrophilicity_ev 4.539392827092974

OPENEYE_Name ~{N}-(4-bromophenyl)-5-nitro-furan-2-carboxamide

SMILES c1cc(ccc1NC(=O)c2ccc(o2)[N+](=O)[O-])Br

Canonical_SMILES Brc1ccc(cc1)NC(=O)c1ccc(o1)[N](=O)O

InChI 1/C11H7BrN2O4/c12-7-1-3-8(4-2-7)13-11(15)9-5-6-10(18-9)14(16)17/h1-6H,(H,13,15)/f/h13H

InChI_3D 1S/C11H8BrN2O4/c12-7-1-3-8(4-2-7)13-11(15)9-5-6-10(18-9)14(16)17/h1-6H,(H,13,15)(H,16,17)

AuxInfo 1/1/N:3,4,1,2,5,6,8,7,9,10,11,18,12,13,15,14,16,17/E:(1,2)(3,4)(16,17)/F:m/E:m/CRV:14.5/rA:25nCCCCCCCCCCCNN+O-OOOBrHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s9;s7s11;s10;s13;d11;d13;s9s10;s8;s1;s2;s3;s4;s5;s6;s12;/rC:-3.6927,.228,0;-3.1572,1.8783,0;-4.6488,.5382,0;-4.1133,2.1885,0;;1.0015,0,0;-2.9517,.8996,0;-4.864,1.5201,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;2.2648,1.2595,0;2.4741,2.2373,0;-1.466,2.2385,0;3.007,.5893,0;.5008,1.5426,0;-5.8152,1.8287,0;-3.5878,-.2609,0;-2.7853,2.2125,0;-5.0193,.2024,0;-4.2161,2.6779,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.8964,.102,0;

Duplicates CHEMBL5194129_t0;CHEMBL5194129_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194129_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194129_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194129_t0.sdf

Formula	C₁₁H₇BrN₂O₄
MW	311.09
InChIKey	BBFJFJGLAFDPHP-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	3.6902
PSA	91.9
MR	67.8637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.08633
PM7_Total_Energy_ev	-3217.15009
PM7_Electronic_Energy_ev	-18301.71852
PM7_Dipole_Debye	1.57976
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-2.124
PM7_COSMO_Area_square_ang	273.86
PM7_COSMO_Volue_cubic_ang	283
PM7_Electron_Affinity_ev	2.124
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	7.131
PM7_Global_Hardness_ev	3.5655
PM7_Global_Softness_ev	0.28046557285093254
PM7_Chemical_Potential_ev	-5.6895
PM7_Electronigativity_ev	5.6895
PM7_Back_Donation_Energy_ev	-0.891375
PM7_Electrophilicity_ev	4.539392827092974
OPENEYE_Name	~{N}-(4-bromophenyl)-5-nitro-furan-2-carboxamide
SMILES	c1cc(ccc1NC(=O)c2ccc(o2)[N+](=O)[O-])Br
Canonical_SMILES	Brc1ccc(cc1)NC(=O)c1ccc(o1)[N](=O)O
InChI	1/C11H7BrN2O4/c12-7-1-3-8(4-2-7)13-11(15)9-5-6-10(18-9)14(16)17/h1-6H,(H,13,15)/f/h13H
InChI_3D	1S/C11H8BrN2O4/c12-7-1-3-8(4-2-7)13-11(15)9-5-6-10(18-9)14(16)17/h1-6H,(H,13,15)(H,16,17)
AuxInfo	1/1/N:3,4,1,2,5,6,8,7,9,10,11,18,12,13,15,14,16,17/E:(1,2)(3,4)(16,17)/F:m/E:m/CRV:14.5/rA:25nCCCCCCCCCCCNN+O-OOOBrHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s9;s7s11;s10;s13;d11;d13;s9s10;s8;s1;s2;s3;s4;s5;s6;s12;/rC:-3.6927,.228,0;-3.1572,1.8783,0;-4.6488,.5382,0;-4.1133,2.1885,0;;1.0015,0,0;-2.9517,.8996,0;-4.864,1.5201,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;2.2648,1.2595,0;2.4741,2.2373,0;-1.466,2.2385,0;3.007,.5893,0;.5008,1.5426,0;-5.8152,1.8287,0;-3.5878,-.2609,0;-2.7853,2.2125,0;-5.0193,.2024,0;-4.2161,2.6779,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.8964,.102,0;
Duplicates	CHEMBL5194129_t0;CHEMBL5194129_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194129_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194129_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194129_t0.sdf