CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194911_t0 (2537567)

Formula C₁₃H₇BrN₄O₅

MW 379.13

InChIKey GIOGLLKLDCBYJX-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 3.7402

PSA 130.82

MR 81.1557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.18894

PM7_Total_Energy_ev -4128.61568

PM7_Electronic_Energy_ev -25777.60227

PM7_Dipole_Debye 2.52528

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev -2.246

PM7_COSMO_Area_square_ang 327.28

PM7_COSMO_Volue_cubic_ang 343.05

PM7_Electron_Affinity_ev 2.246

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -5.9355

PM7_Electronigativity_ev 5.9355

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 4.774381386366716

OPENEYE_Name ~{N}-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-furan-2-carboxamide

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

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

InChI 1/C13H7BrN4O5/c14-8-3-1-7(2-4-8)12-16-17-13(23-12)15-11(19)9-5-6-10(22-9)18(20)21/h1-6H,(H,15,17,19)/f/h15H

InChI_3D 1S/C13H8BrN4O5/c14-8-3-1-7(2-4-8)12-16-17-13(23-12)15-11(19)9-5-6-10(22-9)18(20)21/h1-6H,(H,20,21)(H,15,17,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,12,23,16,14,15,17,19,18,20,21,22/E:(1,2)(3,4)(20,21)/F:m/E:m/CRV:18.5/rA:30nCCCCCCCCCCCCCNNNN+O-OOOOBrHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7;;s9;d11;d12s14;s12s13;s10;s17;d13;d17;s9s10;s11s12;s8;s1;s2;s3;s4;s5;s6;s16;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-4.5715,.8996,0;-5.573,.8996,0;.9515,.3077,0;2.8644,.9263,0;-4.265,-.0522,0;-5.8848,-.0522,0;;-1.6198,0,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-6.8363,-.3599,0;-7.0456,-1.3377,0;-3.1055,-1.3389,0;-7.5785,.3103,0;-5.0723,-.643,0;-.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;-4.2771,1.3037,0;-5.8664,1.3045,0;-2.6751,.7977,0;

Duplicates CHEMBL5194911_t0;CHEMBL5194911_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194911_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194911_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194911_t0.sdf

Formula	C₁₃H₇BrN₄O₅
MW	379.13
InChIKey	GIOGLLKLDCBYJX-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	3.7402
PSA	130.82
MR	81.1557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.18894
PM7_Total_Energy_ev	-4128.61568
PM7_Electronic_Energy_ev	-25777.60227
PM7_Dipole_Debye	2.52528
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	-2.246
PM7_COSMO_Area_square_ang	327.28
PM7_COSMO_Volue_cubic_ang	343.05
PM7_Electron_Affinity_ev	2.246
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-5.9355
PM7_Electronigativity_ev	5.9355
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	4.774381386366716
OPENEYE_Name	~{N}-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-5-nitro-furan-2-carboxamide
SMILES	c1cc(ccc1c2nnc(o2)NC(=O)c3ccc(o3)[N+](=O)[O-])Br
Canonical_SMILES	Brc1ccc(cc1)c1nnc(o1)NC(=O)c1ccc(o1)[N](=O)O
InChI	1/C13H7BrN4O5/c14-8-3-1-7(2-4-8)12-16-17-13(23-12)15-11(19)9-5-6-10(22-9)18(20)21/h1-6H,(H,15,17,19)/f/h15H
InChI_3D	1S/C13H8BrN4O5/c14-8-3-1-7(2-4-8)12-16-17-13(23-12)15-11(19)9-5-6-10(22-9)18(20)21/h1-6H,(H,20,21)(H,15,17,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,12,23,16,14,15,17,19,18,20,21,22/E:(1,2)(3,4)(20,21)/F:m/E:m/CRV:18.5/rA:30nCCCCCCCCCCCCCNNNN+O-OOOOBrHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7;;s9;d11;d12s14;s12s13;s10;s17;d13;d17;s9s10;s11s12;s8;s1;s2;s3;s4;s5;s6;s16;/rC:1.1579,1.2862,0;1.6918,-.3647,0;2.1144,1.5955,0;2.6482,-.0554,0;-4.5715,.8996,0;-5.573,.8996,0;.9515,.3077,0;2.8644,.9263,0;-4.265,-.0522,0;-5.8848,-.0522,0;;-1.6198,0,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;-6.8363,-.3599,0;-7.0456,-1.3377,0;-3.1055,-1.3389,0;-7.5785,.3103,0;-5.0723,-.643,0;-.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;-4.2771,1.3037,0;-5.8664,1.3045,0;-2.6751,.7977,0;
Duplicates	CHEMBL5194911_t0;CHEMBL5194911_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194911_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194911_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194911_t0.sdf