CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189655_t0 (2531752)

Formula C₁₃H₁₄N₄O₅

MW 306.28

InChIKey NQGNBFWHQCUNMW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

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 1.03

logP 3.3584

PSA 130.82

MR 74.9067

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.36475

PM7_Total_Energy_ev -4001.78627

PM7_Electronic_Energy_ev -26240.77179

PM7_Dipole_Debye 2.78611

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.927

PM7_LUMO_Energy_ev -2.141

PM7_COSMO_Area_square_ang 315.51

PM7_COSMO_Volue_cubic_ang 335.66

PM7_Electron_Affinity_ev 2.141

PM7_Ionization_Energy_ev 9.927

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -6.034

PM7_Electronigativity_ev 6.034

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 4.676233752889802

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

SMILES c1cc(oc1C(=O)Nc2nnc(o2)C3CCCCC3)[N+](=O)[O-]

Canonical_SMILES O=C(c1ccc(o1)[N](=O)O)Nc1nnc(o1)C1CCCCC1

InChI 1/C13H14N4O5/c18-11(9-6-7-10(21-9)17(19)20)14-13-16-15-12(22-13)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,14,16,18)/f/h14H

InChI_3D 1S/C13H15N4O5/c18-11(9-6-7-10(21-9)17(19)20)14-13-16-15-12(22-13)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,19,20)(H,14,16,18)

AuxInfo 1/1/N:8,9,10,11,12,1,2,13,3,4,7,5,6,16,14,15,17,19,18,20,21,22/E:(2,3)(4,5)(19,20)/F:m/E:m/CRV:17.5/rA:36nCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;;s8;s8;s9;s10;s5s11s12;d5;d6s14;s6s7;s4;s17;d7;d17;s3s4;s5s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;/rC:-4.5715,.8996,0;-5.573,.8996,0;-4.265,-.0522,0;-5.8848,-.0522,0;;-1.6198,0,0;-3.3139,-.3608,0;3.5266,-.2209,0;2.7382,-.8363,0;3.3936,.7702,0;1.8075,-.4566,0;2.4629,1.1499,0;1.6651,.5384,0;-.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;-4.2771,1.3037,0;-5.8664,1.3045,0;4.0028,-.0685,0;3.7602,-.663,0;3.1093,-1.1713,0;2.4723,-1.2596,0;3.4997,1.2588,0;3.8932,.7501,0;1.7029,-.9455,0;1.3078,-.4394,0;2.0938,1.4872,0;2.7301,1.5725,0;1.4327,.9812,0;-2.6751,.7977,0;

Duplicates CHEMBL5189655_t0;CHEMBL5189655_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189655_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189655_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189655_t0.sdf

Formula	C₁₃H₁₄N₄O₅
MW	306.28
InChIKey	NQGNBFWHQCUNMW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
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	1.03
logP	3.3584
PSA	130.82
MR	74.9067
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.36475
PM7_Total_Energy_ev	-4001.78627
PM7_Electronic_Energy_ev	-26240.77179
PM7_Dipole_Debye	2.78611
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.927
PM7_LUMO_Energy_ev	-2.141
PM7_COSMO_Area_square_ang	315.51
PM7_COSMO_Volue_cubic_ang	335.66
PM7_Electron_Affinity_ev	2.141
PM7_Ionization_Energy_ev	9.927
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-6.034
PM7_Electronigativity_ev	6.034
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	4.676233752889802
OPENEYE_Name	~{N}-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-5-nitro-furan-2-carboxamide
SMILES	c1cc(oc1C(=O)Nc2nnc(o2)C3CCCCC3)[N+](=O)[O-]
Canonical_SMILES	O=C(c1ccc(o1)[N](=O)O)Nc1nnc(o1)C1CCCCC1
InChI	1/C13H14N4O5/c18-11(9-6-7-10(21-9)17(19)20)14-13-16-15-12(22-13)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,14,16,18)/f/h14H
InChI_3D	1S/C13H15N4O5/c18-11(9-6-7-10(21-9)17(19)20)14-13-16-15-12(22-13)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,19,20)(H,14,16,18)
AuxInfo	1/1/N:8,9,10,11,12,1,2,13,3,4,7,5,6,16,14,15,17,19,18,20,21,22/E:(2,3)(4,5)(19,20)/F:m/E:m/CRV:17.5/rA:36nCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s3;;s8;s8;s9;s10;s5s11s12;d5;d6s14;s6s7;s4;s17;d7;d17;s3s4;s5s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;/rC:-4.5715,.8996,0;-5.573,.8996,0;-4.265,-.0522,0;-5.8848,-.0522,0;;-1.6198,0,0;-3.3139,-.3608,0;3.5266,-.2209,0;2.7382,-.8363,0;3.3936,.7702,0;1.8075,-.4566,0;2.4629,1.1499,0;1.6651,.5384,0;-.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;-4.2771,1.3037,0;-5.8664,1.3045,0;4.0028,-.0685,0;3.7602,-.663,0;3.1093,-1.1713,0;2.4723,-1.2596,0;3.4997,1.2588,0;3.8932,.7501,0;1.7029,-.9455,0;1.3078,-.4394,0;2.0938,1.4872,0;2.7301,1.5725,0;1.4327,.9812,0;-2.6751,.7977,0;
Duplicates	CHEMBL5189655_t0;CHEMBL5189655_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189655_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189655_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189655_t0.sdf