CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29458_p7 (8668)

Formula C₉H₁₇NO₃

MW 187.24

InChIKey RPALEGQGCGCFCX-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.01

logP -0.3553

PSA 85.17

MR 51.8017

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.68662

PM7_Total_Energy_ev -2406.62377

PM7_Electronic_Energy_ev -14179.88524

PM7_Dipole_Debye 9.71482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev 0.599

PM7_COSMO_Area_square_ang 225.86

PM7_COSMO_Volue_cubic_ang 241.94

PM7_Electron_Affinity_ev -0.599

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 9.965

PM7_Global_Hardness_ev 4.9825

PM7_Global_Softness_ev 0.2007024586051179

PM7_Chemical_Potential_ev -4.3835

PM7_Electronigativity_ev 4.3835

PM7_Back_Donation_Energy_ev -1.245625

PM7_Electrophilicity_ev 1.9282561214249874

OPENEYE_Name (~{E},2~{S},3~{R},4~{R})-2-azaniumyl-3-hydroxy-4-methyl-oct-6-enoate

SMILES C(=CCC(C)C(C(C(=O)[O-])[NH3+])O)C

Canonical_SMILES C[C@@H]([C@H]([C@H]([NH3+])C(=O)O)O)C/C=C/C

InChI 1/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/f/h10H

InChI_3D 1S/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/p+1/b4-3+/t6-,7+,8-/m1/s1

AuxInfo 1/1/N:4,5,1,2,6,8,7,9,3,10,13,11,12/E:(12,13)/F:m/E:m/rA:30cCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHH/rB:w1;;s1;;s2;s3;s5s6;s7s8;s7;d3;s3;s9;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s13;s10;/rC:;-.5,-.866,0;-4.5,-1.866,0;-.5,.866,0;-2.5,-1.866,0;-1.5,-.866,0;-4.5,-.866,0;-2.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-3.634,-2.366,0;-5.366,-2.366,0;-3.5,.134,0;.5,0,0;-.25,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;-1.5,-.366,0;-1.5,-1.366,0;-4.5,-.366,0;-2.5,-.366,0;-3.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-3.933,.384,0;-6,-.866,0;

Duplicates ChEBI29458_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29458_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29458_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29458_p7.sdf

Formula	C₉H₁₇NO₃
MW	187.24
InChIKey	RPALEGQGCGCFCX-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.01
logP	-0.3553
PSA	85.17
MR	51.8017
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.68662
PM7_Total_Energy_ev	-2406.62377
PM7_Electronic_Energy_ev	-14179.88524
PM7_Dipole_Debye	9.71482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	0.599
PM7_COSMO_Area_square_ang	225.86
PM7_COSMO_Volue_cubic_ang	241.94
PM7_Electron_Affinity_ev	-0.599
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	9.965
PM7_Global_Hardness_ev	4.9825
PM7_Global_Softness_ev	0.2007024586051179
PM7_Chemical_Potential_ev	-4.3835
PM7_Electronigativity_ev	4.3835
PM7_Back_Donation_Energy_ev	-1.245625
PM7_Electrophilicity_ev	1.9282561214249874
OPENEYE_Name	(~{E},2~{S},3~{R},4~{R})-2-azaniumyl-3-hydroxy-4-methyl-oct-6-enoate
SMILES	C(=CCC(C)C(C(C(=O)[O-])[NH3+])O)C
Canonical_SMILES	C[C@@H]([C@H]([C@H]([NH3+])C(=O)O)O)C/C=C/C
InChI	1/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/f/h10H
InChI_3D	1S/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/p+1/b4-3+/t6-,7+,8-/m1/s1
AuxInfo	1/1/N:4,5,1,2,6,8,7,9,3,10,13,11,12/E:(12,13)/F:m/E:m/rA:30cCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHH/rB:w1;;s1;;s2;s3;s5s6;s7s8;s7;d3;s3;s9;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;s9;s10;s10;s13;s10;/rC:;-.5,-.866,0;-4.5,-1.866,0;-.5,.866,0;-2.5,-1.866,0;-1.5,-.866,0;-4.5,-.866,0;-2.5,-.866,0;-3.5,-.866,0;-5.5,-.866,0;-3.634,-2.366,0;-5.366,-2.366,0;-3.5,.134,0;.5,0,0;-.25,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;-1.5,-.366,0;-1.5,-1.366,0;-4.5,-.366,0;-2.5,-.366,0;-3.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-3.933,.384,0;-6,-.866,0;
Duplicates	ChEBI29458_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29458_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29458_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29458_p7.sdf