CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34433_p7 (10947)

Formula C₈H₁₃N₂O₂

MW 169.2

InChIKey YYOYGSTYWVHCJR-OBASFOHKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 0.9779

PSA 62.61

MR 49.0881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.12274

PM7_Total_Energy_ev -2112.49291

PM7_Electronic_Energy_ev -11768.14692

PM7_Dipole_Debye 18.10617

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.359

PM7_LUMO_Energy_ev -4.199

PM7_COSMO_Area_square_ang 195.57

PM7_COSMO_Volue_cubic_ang 201.93

PM7_Electron_Affinity_ev 4.199

PM7_Ionization_Energy_ev 12.359

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -8.279

PM7_Electronigativity_ev 8.279

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 8.399735416666667

OPENEYE_Name 5-piperidin-1-ium-4-ylisoxazol-3-one

SMILES c1c(o[nH]c1=O)C2CC[NH2+]CC2

Canonical_SMILES O=c1[nH]oc(c1)C1CC[NH2+]CC1

InChI 1/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)/p+1/fC8H13N2O2/h9-10H/q+1

InChI_3D 1S/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)/p+1

AuxInfo 1/1/N:4,5,6,7,1,8,2,3,10,9,11,12/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;s2s4s5;s3;s6s7;d3;s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;/rC:.8778,-2.3109,0;1.1236,-1.3417,0;1.7264,-2.8428,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4961,-2.2019,0;0,2.0104,0;1.7936,-3.8405,0;2.1214,-1.2698,0;.4137,-2.497,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.9809,-2.3242,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI34433_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34433_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34433_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34433_p7.sdf

Formula	C₈H₁₃N₂O₂
MW	169.2
InChIKey	YYOYGSTYWVHCJR-OBASFOHKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	0.9779
PSA	62.61
MR	49.0881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.12274
PM7_Total_Energy_ev	-2112.49291
PM7_Electronic_Energy_ev	-11768.14692
PM7_Dipole_Debye	18.10617
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.359
PM7_LUMO_Energy_ev	-4.199
PM7_COSMO_Area_square_ang	195.57
PM7_COSMO_Volue_cubic_ang	201.93
PM7_Electron_Affinity_ev	4.199
PM7_Ionization_Energy_ev	12.359
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-8.279
PM7_Electronigativity_ev	8.279
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	8.399735416666667
OPENEYE_Name	5-piperidin-1-ium-4-ylisoxazol-3-one
SMILES	c1c(o[nH]c1=O)C2CC[NH2+]CC2
Canonical_SMILES	O=c1[nH]oc(c1)C1CC[NH2+]CC1
InChI	1/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)/p+1/fC8H13N2O2/h9-10H/q+1
InChI_3D	1S/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11)/p+1
AuxInfo	1/1/N:4,5,6,7,1,8,2,3,10,9,11,12/E:(1,2)(3,4)/F:m/E:m/rA:25nCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;s1;;;s4;s5;s2s4s5;s3;s6s7;d3;s2s9;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;/rC:.8778,-2.3109,0;1.1236,-1.3417,0;1.7264,-2.8428,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4961,-2.2019,0;0,2.0104,0;1.7936,-3.8405,0;2.1214,-1.2698,0;.4137,-2.497,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.9809,-2.3242,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI34433_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34433_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34433_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34433_p7.sdf