CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195650_t0 (2538383)

Formula C₁₂H₁₃N₃O₄

MW 263.25

InChIKey TWWDAWODCCRWLC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

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 1.78

logP 3.7001

PSA 101.72

MR 66.1285

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.20031

PM7_Total_Energy_ev -3383.962

PM7_Electronic_Energy_ev -21142.92487

PM7_Dipole_Debye 8.4392

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.165

PM7_LUMO_Energy_ev -1.914

PM7_COSMO_Area_square_ang 279.88

PM7_COSMO_Volue_cubic_ang 293.54

PM7_Electron_Affinity_ev 1.914

PM7_Ionization_Energy_ev 10.165

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -6.0395

PM7_Electronigativity_ev 6.0395

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 4.420744182523331

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

SMILES c1cc(oc1c2nnc(o2)C3CCCCC3)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(o1)c1nnc(o1)C1CCCCC1

InChI 1/C12H13N3O4/c16-15(17)10-7-6-9(18-10)12-14-13-11(19-12)8-4-2-1-3-5-8/h6-8H,1-5H2

InChI_3D 1S/C12H14N3O4/c16-15(17)10-7-6-9(18-10)12-14-13-11(19-12)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,17)

AuxInfo 1/0/N:7,8,9,10,11,1,2,12,3,4,6,5,14,13,15,16,17,18,19/E:(2,3)(4,5)(16,17)/CRV:15.5/rA:32nCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;s7;s7;s8;s9;s6s10s11;d5;d6s13;s4;s15;d15;s3s4;s5s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:1.7578,-.2836,0;2.5691,.3036,0;.9515,.3077,0;2.2637,1.2574,0;;-1.6198,0,0;-4.3471,2.2467,0;-3.3477,2.2829,0;-4.8205,1.3658,0;-2.8163,1.4296,0;-4.2891,.5125,0;-3.2844,.5401,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.854,2.0645,0;2.4502,2.9794,0;3.8482,1.9568,0;1.2591,1.2596,0;-.8125,.5908,0;1.7563,-.7836,0;3.0442,.1476,0;-4.8222,2.4024,0;-4.2772,2.7418,0;-3.4518,2.7719,0;-2.884,2.4699,0;-5.1929,1.0322,0;-5.2134,1.675,0;-2.4449,1.7643,0;-2.4216,1.1227,0;-4.1879,.0229,0;-4.7534,.3268,0;-3.3557,.0452,0;

Duplicates CHEMBL5195650_t0;CHEMBL5195650_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195650_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195650_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195650_t0.sdf

Formula	C₁₂H₁₃N₃O₄
MW	263.25
InChIKey	TWWDAWODCCRWLC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
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	1.78
logP	3.7001
PSA	101.72
MR	66.1285
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.20031
PM7_Total_Energy_ev	-3383.962
PM7_Electronic_Energy_ev	-21142.92487
PM7_Dipole_Debye	8.4392
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.165
PM7_LUMO_Energy_ev	-1.914
PM7_COSMO_Area_square_ang	279.88
PM7_COSMO_Volue_cubic_ang	293.54
PM7_Electron_Affinity_ev	1.914
PM7_Ionization_Energy_ev	10.165
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-6.0395
PM7_Electronigativity_ev	6.0395
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	4.420744182523331
OPENEYE_Name	2-cyclohexyl-5-(5-nitro-2-furyl)-1,3,4-oxadiazole
SMILES	c1cc(oc1c2nnc(o2)C3CCCCC3)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(o1)c1nnc(o1)C1CCCCC1
InChI	1/C12H13N3O4/c16-15(17)10-7-6-9(18-10)12-14-13-11(19-12)8-4-2-1-3-5-8/h6-8H,1-5H2
InChI_3D	1S/C12H14N3O4/c16-15(17)10-7-6-9(18-10)12-14-13-11(19-12)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,16,17)
AuxInfo	1/0/N:7,8,9,10,11,1,2,12,3,4,6,5,14,13,15,16,17,18,19/E:(2,3)(4,5)(16,17)/CRV:15.5/rA:32nCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHH/rB:s1;d1;d2;s3;;;s7;s7;s8;s9;s6s10s11;d5;d6s13;s4;s15;d15;s3s4;s5s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:1.7578,-.2836,0;2.5691,.3036,0;.9515,.3077,0;2.2637,1.2574,0;;-1.6198,0,0;-4.3471,2.2467,0;-3.3477,2.2829,0;-4.8205,1.3658,0;-2.8163,1.4296,0;-4.2891,.5125,0;-3.2844,.5401,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.854,2.0645,0;2.4502,2.9794,0;3.8482,1.9568,0;1.2591,1.2596,0;-.8125,.5908,0;1.7563,-.7836,0;3.0442,.1476,0;-4.8222,2.4024,0;-4.2772,2.7418,0;-3.4518,2.7719,0;-2.884,2.4699,0;-5.1929,1.0322,0;-5.2134,1.675,0;-2.4449,1.7643,0;-2.4216,1.1227,0;-4.1879,.0229,0;-4.7534,.3268,0;-3.3557,.0452,0;
Duplicates	CHEMBL5195650_t0;CHEMBL5195650_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195650_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195650_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195650_t0.sdf