CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31833 (9824)

Formula C₈H₁₁N₃O₃

MW 197.19

InChIKey RYZCYLNZNIEFLI-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 0.9172

PSA 77.25

MR 48.8302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.23243

PM7_Total_Energy_ev -2573.22939

PM7_Electronic_Energy_ev -13728.41138

PM7_Dipole_Debye 4.02904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 235.26

PM7_COSMO_Volue_cubic_ang 230.77

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 3.043665349105597

OPENEYE_Name methyl 5-(but-3-enylamino)-1,3,4-oxadiazole-2-carboxylate

SMILES c1(nnc(o1)NCCC=C)C(=O)OC

Canonical_SMILES COC(=O)c1nnc(o1)NCCC=C

InChI 1/C8H11N3O3/c1-3-4-5-9-8-11-10-6(14-8)7(12)13-2/h3H,1,4-5H2,2H3,(H,9,11)/f/h9H

InChI_3D 1S/C8H11N3O3/c1-3-4-5-9-8-11-10-6(14-8)7(12)13-2/h3H,1,4-5H2,2H3,(H,9,11)

AuxInfo 1/1/N:3,6,4,7,8,1,5,2,11,9,10,12,14,13/F:m/rA:25nCCCCCCCCNNNOOOHHHHHHHHHHH/rB:;;d3;s1;;s4;s7;d1;d2s9;s2s8;d5;s1s2;s5s6;s3;s3;s4;s6;s6;s6;s7;s7;s8;s8;s11;/rC:;-1.6198,0,0;-5.7508,-1.3911,0;-4.7996,-1.6997,0;.9515,.3077,0;2.1123,1.5932,0;-4.0567,-1.0302,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;1.6937,-.3625,0;-.8125,.5908,0;1.1608,1.2855,0;-6.1222,-1.7258,0;-5.8549,-.902,0;-4.6954,-2.1887,0;1.9584,2.069,0;2.2661,1.1175,0;2.588,1.7471,0;-4.3914,-.6588,0;-3.722,-1.4017,0;-3.6486,.0106,0;-2.9791,-.7322,0;-2.6751,.7977,0;

Duplicates ChEBI31833

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31833.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31833.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31833.sdf

Formula	C₈H₁₁N₃O₃
MW	197.19
InChIKey	RYZCYLNZNIEFLI-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	0.9172
PSA	77.25
MR	48.8302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.23243
PM7_Total_Energy_ev	-2573.22939
PM7_Electronic_Energy_ev	-13728.41138
PM7_Dipole_Debye	4.02904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	235.26
PM7_COSMO_Volue_cubic_ang	230.77
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	3.043665349105597
OPENEYE_Name	methyl 5-(but-3-enylamino)-1,3,4-oxadiazole-2-carboxylate
SMILES	c1(nnc(o1)NCCC=C)C(=O)OC
Canonical_SMILES	COC(=O)c1nnc(o1)NCCC=C
InChI	1/C8H11N3O3/c1-3-4-5-9-8-11-10-6(14-8)7(12)13-2/h3H,1,4-5H2,2H3,(H,9,11)/f/h9H
InChI_3D	1S/C8H11N3O3/c1-3-4-5-9-8-11-10-6(14-8)7(12)13-2/h3H,1,4-5H2,2H3,(H,9,11)
AuxInfo	1/1/N:3,6,4,7,8,1,5,2,11,9,10,12,14,13/F:m/rA:25nCCCCCCCCNNNOOOHHHHHHHHHHH/rB:;;d3;s1;;s4;s7;d1;d2s9;s2s8;d5;s1s2;s5s6;s3;s3;s4;s6;s6;s6;s7;s7;s8;s8;s11;/rC:;-1.6198,0,0;-5.7508,-1.3911,0;-4.7996,-1.6997,0;.9515,.3077,0;2.1123,1.5932,0;-4.0567,-1.0302,0;-3.3139,-.3608,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;1.6937,-.3625,0;-.8125,.5908,0;1.1608,1.2855,0;-6.1222,-1.7258,0;-5.8549,-.902,0;-4.6954,-2.1887,0;1.9584,2.069,0;2.2661,1.1175,0;2.588,1.7471,0;-4.3914,-.6588,0;-3.722,-1.4017,0;-3.6486,.0106,0;-2.9791,-.7322,0;-2.6751,.7977,0;
Duplicates	ChEBI31833
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31833.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31833.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31833.sdf