CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195314_t0 (2538014)

Formula C₁₂H₆BrN₃O₄

MW 336.1

InChIKey MUDOQWHCWPQOEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 4.0819

PSA 101.72

MR 72.3775

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.43546

PM7_Total_Energy_ev -3510.76799

PM7_Electronic_Energy_ev -20530.66133

PM7_Dipole_Debye 6.79452

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.894

PM7_LUMO_Energy_ev -2.128

PM7_COSMO_Area_square_ang 291.24

PM7_COSMO_Volue_cubic_ang 301.21

PM7_Electron_Affinity_ev 2.128

PM7_Ionization_Energy_ev 9.894

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -6.011

PM7_Electronigativity_ev 6.011

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 4.652603785732681

OPENEYE_Name 2-(4-bromophenyl)-5-(5-nitro-2-furyl)-1,3,4-oxadiazole

SMILES c1cc(ccc1c2nnc(o2)c3ccc(o3)[N+](=O)[O-])Br

Canonical_SMILES Brc1ccc(cc1)c1nnc(o1)c1ccc(o1)[N](=O)O

InChI 1/C12H6BrN3O4/c13-8-3-1-7(2-4-8)11-14-15-12(20-11)9-5-6-10(19-9)16(17)18/h1-6H

InChI_3D 1S/C12H7BrN3O4/c13-8-3-1-7(2-4-8)11-14-15-12(20-11)9-5-6-10(19-9)16(17)18/h1-6H,(H,17,18)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,20,13,14,15,16,17,18,19/E:(1,2)(3,4)(17,18)/CRV:16.5/rA:26nCCCCCCCCCCCCNNN+O-OOOBrHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7;s9;d11;d12s13;s10;s15;d15;s9s10;s11s12;s8;s1;s2;s3;s4;s5;s6;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-2.8775,1.2604,0;-3.879,1.2604,0;.9515,.3077,0;2.8644,.9263,0;-2.571,.3086,0;-4.1908,.3086,0;;-1.6198,0,0;-.3118,-.9518,0;-1.3133,-.9518,0;-5.1423,.0009,0;-5.3516,-.9769,0;-5.8845,.6711,0;-3.3783,-.2822,0;-.8125,.5908,0;3.8159,1.2339,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-2.5831,1.6645,0;-4.1724,1.6653,0;

Duplicates CHEMBL5195314_t0;CHEMBL5195314_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195314_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195314_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195314_t0.sdf

Formula	C₁₂H₆BrN₃O₄
MW	336.1
InChIKey	MUDOQWHCWPQOEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	4.0819
PSA	101.72
MR	72.3775
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.43546
PM7_Total_Energy_ev	-3510.76799
PM7_Electronic_Energy_ev	-20530.66133
PM7_Dipole_Debye	6.79452
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.894
PM7_LUMO_Energy_ev	-2.128
PM7_COSMO_Area_square_ang	291.24
PM7_COSMO_Volue_cubic_ang	301.21
PM7_Electron_Affinity_ev	2.128
PM7_Ionization_Energy_ev	9.894
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-6.011
PM7_Electronigativity_ev	6.011
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	4.652603785732681
OPENEYE_Name	2-(4-bromophenyl)-5-(5-nitro-2-furyl)-1,3,4-oxadiazole
SMILES	c1cc(ccc1c2nnc(o2)c3ccc(o3)[N+](=O)[O-])Br
Canonical_SMILES	Brc1ccc(cc1)c1nnc(o1)c1ccc(o1)[N](=O)O
InChI	1/C12H6BrN3O4/c13-8-3-1-7(2-4-8)11-14-15-12(20-11)9-5-6-10(19-9)16(17)18/h1-6H
InChI_3D	1S/C12H7BrN3O4/c13-8-3-1-7(2-4-8)11-14-15-12(20-11)9-5-6-10(19-9)16(17)18/h1-6H,(H,17,18)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,20,13,14,15,16,17,18,19/E:(1,2)(3,4)(17,18)/CRV:16.5/rA:26nCCCCCCCCCCCCNNN+O-OOOBrHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7;s9;d11;d12s13;s10;s15;d15;s9s10;s11s12;s8;s1;s2;s3;s4;s5;s6;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-2.8775,1.2604,0;-3.879,1.2604,0;.9515,.3077,0;2.8644,.9263,0;-2.571,.3086,0;-4.1908,.3086,0;;-1.6198,0,0;-.3118,-.9518,0;-1.3133,-.9518,0;-5.1423,.0009,0;-5.3516,-.9769,0;-5.8845,.6711,0;-3.3783,-.2822,0;-.8125,.5908,0;3.8159,1.2339,0;.7863,1.6207,0;1.5864,-.8534,0;2.2176,2.0847,0;3.0183,-.3916,0;-2.5831,1.6645,0;-4.1724,1.6653,0;
Duplicates	CHEMBL5195314_t0;CHEMBL5195314_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195314_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195314_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195314_t0.sdf