CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190593_s0_p0 (104530)

Formula C₉H₁₇NO₂

MW 171.24

InChIKey FBJHAMGGVKCNEB-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.67

logP 2.2351

PSA 63.32

MR 49.3822

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.13397

PM7_Total_Energy_ev -2112.31547

PM7_Electronic_Energy_ev -12103.36117

PM7_Dipole_Debye 3.16825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev 0.853

PM7_COSMO_Area_square_ang 221.73

PM7_COSMO_Volue_cubic_ang 238

PM7_Electron_Affinity_ev -0.853

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 10.503

PM7_Global_Hardness_ev 5.2515

PM7_Global_Softness_ev 0.19042178425211845

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -1.312875

PM7_Electrophilicity_ev 1.8420263020089498

OPENEYE_Name (~{Z},3~{S})-3-aminonon-5-enoic acid

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

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

InChI 1/C9H17NO2/c1-2-3-4-5-6-8(10)7-9(11)12/h4-5,8H,2-3,6-7,10H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H17NO2/c1-2-3-4-5-6-8(10)7-9(11)12/h4-5,8H,2-3,6-7,10H2,1H3,(H,11,12)/b5-4-/t8-/m0/s1

AuxInfo 1/1/N:4,8,5,1,2,6,7,9,3,10,11,12/E:(11,12)/F:4,8,5,1,2,6,7,9,3,10,12,11/rA:29cCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4s5;s6s7;s9;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;/rC:;-.5,-.866,0;1.5,-4.3301,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;-1,1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;1.366,-1.5981,0;1.799,-2.3481,0;2.75,-4.7631,0;

Duplicates ChEBI190593_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190593_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190593_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190593_s0_p0.sdf

Formula	C₉H₁₇NO₂
MW	171.24
InChIKey	FBJHAMGGVKCNEB-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.67
logP	2.2351
PSA	63.32
MR	49.3822
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.13397
PM7_Total_Energy_ev	-2112.31547
PM7_Electronic_Energy_ev	-12103.36117
PM7_Dipole_Debye	3.16825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	0.853
PM7_COSMO_Area_square_ang	221.73
PM7_COSMO_Volue_cubic_ang	238
PM7_Electron_Affinity_ev	-0.853
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	10.503
PM7_Global_Hardness_ev	5.2515
PM7_Global_Softness_ev	0.19042178425211845
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-1.312875
PM7_Electrophilicity_ev	1.8420263020089498
OPENEYE_Name	(~{Z},3~{S})-3-aminonon-5-enoic acid
SMILES	C(=CCC(CC(=O)O)N)CCC
Canonical_SMILES	CCC/C=CC[C@@H](CC(=O)O)N
InChI	1/C9H17NO2/c1-2-3-4-5-6-8(10)7-9(11)12/h4-5,8H,2-3,6-7,10H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H17NO2/c1-2-3-4-5-6-8(10)7-9(11)12/h4-5,8H,2-3,6-7,10H2,1H3,(H,11,12)/b5-4-/t8-/m0/s1
AuxInfo	1/1/N:4,8,5,1,2,6,7,9,3,10,11,12/E:(11,12)/F:4,8,5,1,2,6,7,9,3,10,12,11/rA:29cCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4s5;s6s7;s9;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;/rC:;-.5,-.866,0;1.5,-4.3301,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;-1,1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;.567,-3.7141,0;1.433,-3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;1.366,-1.5981,0;1.799,-2.3481,0;2.75,-4.7631,0;
Duplicates	ChEBI190593_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190593_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190593_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190593_s0_p0.sdf