CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189249_t0 (103500)

Formula C₁₃H₂₄N₂O₄

MW 272.34

InChIKey BRLWDWOZGPKZAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP 2.4224

PSA 91.48

MR 73.2203

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.55139

PM7_Total_Energy_ev -3471.96775

PM7_Electronic_Energy_ev -22726.39941

PM7_Dipole_Debye 1.7269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 341.56

PM7_COSMO_Volue_cubic_ang 358.5

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 9.013

PM7_Global_Hardness_ev 4.5065

PM7_Global_Softness_ev 0.22190169754798625

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev 0

PM7_Electrophilicity_ev 2.8222447853101076

OPENEYE_Name (~{Z})-[(1~{S},2~{S})-2-hydroxy-1-(methoxymethyl)propyl]imino-oxido-[(~{E})-7-oxooct-1-enyl]ammonium

SMILES C(=C[N+](=NC(COC)C(C)O)[O-])CCCCC(=O)C

Canonical_SMILES COC[C@@H]([C@@H](O)C)/N=[N](/C=C/CCCCC(=O)C)O

InChI 1/C13H24N2O4/c1-11(16)8-6-4-5-7-9-15(18)14-13(10-19-3)12(2)17/h7,9,12-13,17H,4-6,8,10H2,1-3H3

InChI_3D 1S/C13H25N2O4/c1-11(16)8-6-4-5-7-9-15(18)14-13(10-19-3)12(2)17/h7,9,12-13,17H,4-6,8,10H2,1-3H3,(H,14,18)/b9-7+/t12-,13-/m0/s1

AuxInfo 1/0/N:4,5,6,9,7,10,1,8,2,11,3,13,12,14,15,17,18,16,19/CRV:15.5/rA:43cCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;;s1;s3;s7;s8s9;;s11;s5s12;s12;s2w14;s15;d3;s13;s6s11;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s18;/rC:;-.5,-.866,0;-2.5,4.3301,0;-3.5,4.3301,0;-3,-3.7321,0;-3,1.2679,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;-3,-.7321,0;-3,-1.7321,0;-3,-2.7321,0;-2,-1.7321,0;-1.5,-.866,0;-2,0,0;-2,5.1962,0;-4,-2.7321,0;-3,.2679,0;.5,0,0;-.25,-1.299,0;-3.5,4.8301,0;-3.5,3.8301,0;-4,4.3301,0;-2.5,-3.7321,0;-3.5,-3.7321,0;-3,-4.2321,0;-3.5,1.2679,0;-2.5,1.2679,0;-3,1.7679,0;-.067,1.116,0;-.933,.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-.567,1.9821,0;-1.433,1.4821,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.7321,0;-2.5,-.7321,0;-3.5,-1.7321,0;-2.5,-2.7321,0;-4.25,-3.1651,0;

Duplicates ChEBI189249_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189249_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189249_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189249_t0.sdf

Formula	C₁₃H₂₄N₂O₄
MW	272.34
InChIKey	BRLWDWOZGPKZAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	2.4224
PSA	91.48
MR	73.2203
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.55139
PM7_Total_Energy_ev	-3471.96775
PM7_Electronic_Energy_ev	-22726.39941
PM7_Dipole_Debye	1.7269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	341.56
PM7_COSMO_Volue_cubic_ang	358.5
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	9.013
PM7_Global_Hardness_ev	4.5065
PM7_Global_Softness_ev	0.22190169754798625
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	0
PM7_Electrophilicity_ev	2.8222447853101076
OPENEYE_Name	(~{Z})-[(1~{S},2~{S})-2-hydroxy-1-(methoxymethyl)propyl]imino-oxido-[(~{E})-7-oxooct-1-enyl]ammonium
SMILES	C(=C[N+](=NC(COC)C(C)O)[O-])CCCCC(=O)C
Canonical_SMILES	COC[C@@H]([C@@H](O)C)/N=[N](/C=C/CCCCC(=O)C)O
InChI	1/C13H24N2O4/c1-11(16)8-6-4-5-7-9-15(18)14-13(10-19-3)12(2)17/h7,9,12-13,17H,4-6,8,10H2,1-3H3
InChI_3D	1S/C13H25N2O4/c1-11(16)8-6-4-5-7-9-15(18)14-13(10-19-3)12(2)17/h7,9,12-13,17H,4-6,8,10H2,1-3H3,(H,14,18)/b9-7+/t12-,13-/m0/s1
AuxInfo	1/0/N:4,5,6,9,7,10,1,8,2,11,3,13,12,14,15,17,18,16,19/CRV:15.5/rA:43cCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;;s1;s3;s7;s8s9;;s11;s5s12;s12;s2w14;s15;d3;s13;s6s11;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s18;/rC:;-.5,-.866,0;-2.5,4.3301,0;-3.5,4.3301,0;-3,-3.7321,0;-3,1.2679,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;-3,-.7321,0;-3,-1.7321,0;-3,-2.7321,0;-2,-1.7321,0;-1.5,-.866,0;-2,0,0;-2,5.1962,0;-4,-2.7321,0;-3,.2679,0;.5,0,0;-.25,-1.299,0;-3.5,4.8301,0;-3.5,3.8301,0;-4,4.3301,0;-2.5,-3.7321,0;-3.5,-3.7321,0;-3,-4.2321,0;-3.5,1.2679,0;-2.5,1.2679,0;-3,1.7679,0;-.067,1.116,0;-.933,.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-.567,1.9821,0;-1.433,1.4821,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.7321,0;-2.5,-.7321,0;-3.5,-1.7321,0;-2.5,-2.7321,0;-4.25,-3.1651,0;
Duplicates	ChEBI189249_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189249_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189249_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189249_t0.sdf