CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199396_t0 (2542353)

Formula C₁₅H₁₂N₄O₆

MW 344.28

InChIKey UOSMZJFMGKYBCT-WYUMXYHSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.9101

PSA 140.05

MR 83.9647

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.42734

PM7_Total_Energy_ev -4514.6226

PM7_Electronic_Energy_ev -30211.48773

PM7_Dipole_Debye 4.49714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev -2.144

PM7_COSMO_Area_square_ang 351.33

PM7_COSMO_Volue_cubic_ang 371.22

PM7_Electron_Affinity_ev 2.144

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 7.039

PM7_Global_Hardness_ev 3.5195

PM7_Global_Softness_ev 0.2841312686461145

PM7_Chemical_Potential_ev -5.6635

PM7_Electronigativity_ev 5.6635

PM7_Back_Donation_Energy_ev -0.879875

PM7_Electrophilicity_ev 4.556788215655633

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

SMILES c1cc(ccc1Cc2nnc(o2)NC(=O)c3ccc(o3)[N+](=O)[O-])OC

Canonical_SMILES COc1ccc(cc1)Cc1nnc(o1)NC(=O)c1ccc(o1)[N](=O)O

InChI 1/C15H12N4O6/c1-23-10-4-2-9(3-5-10)8-12-17-18-15(25-12)16-14(20)11-6-7-13(24-11)19(21)22/h2-7H,8H2,1H3,(H,16,18,20)/f/h16H

InChI_3D 1S/C15H13N4O6/c1-23-10-4-2-9(3-5-10)8-12-17-18-15(25-12)16-14(20)11-6-7-13(24-11)19(21)22/h2-7H,8H2,1H3,(H,21,22)(H,16,18,20)

AuxInfo 1/1/N:14,1,2,3,4,5,6,15,7,8,9,11,10,13,12,18,16,17,19,21,20,22,25,23,24/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:19.5/rA:37nCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s9;;s7s11;d11;d12s16;s12s13;s10;s19;d13;d19;s9s10;s11s12;s8s14;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s18;/rC:2.6433,-.057,0;2.1094,1.5939,0;3.5997,.2523,0;3.0659,1.9031,0;-4.5715,.8996,0;-5.573,.8996,0;1.903,.6154,0;3.8159,1.2339,0;-4.265,-.0522,0;-5.8848,-.0522,0;;-1.6198,0,0;-3.3139,-.3608,0;5.5095,.8714,0;.9515,.3077,0;-.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;4.7673,1.5416,0;2.5379,-.5458,0;1.7378,1.9284,0;3.9698,-.0839,0;3.1691,2.3924,0;-4.2771,1.3037,0;-5.8664,1.3045,0;5.1745,.5003,0;5.8446,1.2426,0;5.8806,.5364,0;1.1053,-.1681,0;.7976,.7834,0;-2.6751,.7977,0;

Duplicates CHEMBL5199396_t0;CHEMBL5199396_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199396_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199396_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199396_t0.sdf

Formula	C₁₅H₁₂N₄O₆
MW	344.28
InChIKey	UOSMZJFMGKYBCT-WYUMXYHSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.9101
PSA	140.05
MR	83.9647
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.42734
PM7_Total_Energy_ev	-4514.6226
PM7_Electronic_Energy_ev	-30211.48773
PM7_Dipole_Debye	4.49714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	-2.144
PM7_COSMO_Area_square_ang	351.33
PM7_COSMO_Volue_cubic_ang	371.22
PM7_Electron_Affinity_ev	2.144
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	7.039
PM7_Global_Hardness_ev	3.5195
PM7_Global_Softness_ev	0.2841312686461145
PM7_Chemical_Potential_ev	-5.6635
PM7_Electronigativity_ev	5.6635
PM7_Back_Donation_Energy_ev	-0.879875
PM7_Electrophilicity_ev	4.556788215655633
OPENEYE_Name	~{N}-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-nitro-furan-2-carboxamide
SMILES	c1cc(ccc1Cc2nnc(o2)NC(=O)c3ccc(o3)[N+](=O)[O-])OC
Canonical_SMILES	COc1ccc(cc1)Cc1nnc(o1)NC(=O)c1ccc(o1)[N](=O)O
InChI	1/C15H12N4O6/c1-23-10-4-2-9(3-5-10)8-12-17-18-15(25-12)16-14(20)11-6-7-13(24-11)19(21)22/h2-7H,8H2,1H3,(H,16,18,20)/f/h16H
InChI_3D	1S/C15H13N4O6/c1-23-10-4-2-9(3-5-10)8-12-17-18-15(25-12)16-14(20)11-6-7-13(24-11)19(21)22/h2-7H,8H2,1H3,(H,21,22)(H,16,18,20)
AuxInfo	1/1/N:14,1,2,3,4,5,6,15,7,8,9,11,10,13,12,18,16,17,19,21,20,22,25,23,24/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:19.5/rA:37nCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s9;;s7s11;d11;d12s16;s12s13;s10;s19;d13;d19;s9s10;s11s12;s8s14;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s18;/rC:2.6433,-.057,0;2.1094,1.5939,0;3.5997,.2523,0;3.0659,1.9031,0;-4.5715,.8996,0;-5.573,.8996,0;1.903,.6154,0;3.8159,1.2339,0;-4.265,-.0522,0;-5.8848,-.0522,0;;-1.6198,0,0;-3.3139,-.3608,0;5.5095,.8714,0;.9515,.3077,0;-.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;4.7673,1.5416,0;2.5379,-.5458,0;1.7378,1.9284,0;3.9698,-.0839,0;3.1691,2.3924,0;-4.2771,1.3037,0;-5.8664,1.3045,0;5.1745,.5003,0;5.8446,1.2426,0;5.8806,.5364,0;1.1053,-.1681,0;.7976,.7834,0;-2.6751,.7977,0;
Duplicates	CHEMBL5199396_t0;CHEMBL5199396_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199396_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199396_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199396_t0.sdf