CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29458_p0 (8667)

Formula C₉H₁₇NO₃

MW 187.24

InChIKey RPALEGQGCGCFCX-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

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 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.38

logP 1.0618

PSA 83.55

MR 50.544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.11967

PM7_Total_Energy_ev -2407.48864

PM7_Electronic_Energy_ev -14085.67391

PM7_Dipole_Debye 3.45325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.947

PM7_LUMO_Energy_ev 0.562

PM7_COSMO_Area_square_ang 229.52

PM7_COSMO_Volue_cubic_ang 246.43

PM7_Electron_Affinity_ev -0.562

PM7_Ionization_Energy_ev 9.947

PM7_Energy_Gap_ev 10.509

PM7_Global_Hardness_ev 5.2545

PM7_Global_Softness_ev 0.1903130649919117

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.313625

PM7_Electrophilicity_ev 2.0953046198496525

OPENEYE_Name (~{E},2~{S},3~{R},4~{R})-2-amino-3-hydroxy-4-methyl-oct-6-enoic acid

SMILES C(=CCC(C)C(C(C(=O)O)N)O)C

Canonical_SMILES C[C@@H]([C@H]([C@@H](C(=O)O)N)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/h12H

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)/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:4,5,1,2,6,8,7,9,3,10,13,12,11/rA:30cCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/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;s12;s13;/rC:;-.5,-.866,0;-5.5,-.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;-4.5,-1.866,0;-6,-1.7321,0;-6,0,0;-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;-4.933,-2.116,0;-4.067,-2.116,0;-6.5,0,0;-3.933,.384,0;

Duplicates ChEBI29458_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29458_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29458_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29458_p0.sdf

Formula	C₉H₁₇NO₃
MW	187.24
InChIKey	RPALEGQGCGCFCX-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
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	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.38
logP	1.0618
PSA	83.55
MR	50.544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.11967
PM7_Total_Energy_ev	-2407.48864
PM7_Electronic_Energy_ev	-14085.67391
PM7_Dipole_Debye	3.45325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.947
PM7_LUMO_Energy_ev	0.562
PM7_COSMO_Area_square_ang	229.52
PM7_COSMO_Volue_cubic_ang	246.43
PM7_Electron_Affinity_ev	-0.562
PM7_Ionization_Energy_ev	9.947
PM7_Energy_Gap_ev	10.509
PM7_Global_Hardness_ev	5.2545
PM7_Global_Softness_ev	0.1903130649919117
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.313625
PM7_Electrophilicity_ev	2.0953046198496525
OPENEYE_Name	(~{E},2~{S},3~{R},4~{R})-2-amino-3-hydroxy-4-methyl-oct-6-enoic acid
SMILES	C(=CCC(C)C(C(C(=O)O)N)O)C
Canonical_SMILES	C[C@@H]([C@H]([C@@H](C(=O)O)N)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/h12H
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)/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:4,5,1,2,6,8,7,9,3,10,13,12,11/rA:30cCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/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;s12;s13;/rC:;-.5,-.866,0;-5.5,-.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;-4.5,-1.866,0;-6,-1.7321,0;-6,0,0;-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;-4.933,-2.116,0;-4.067,-2.116,0;-6.5,0,0;-3.933,.384,0;
Duplicates	ChEBI29458_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29458_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29458_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29458_p0.sdf