CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190593_s0_p7 (104531)

Formula C₉H₁₇NO₂

MW 171.24

InChIKey FBJHAMGGVKCNEB-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.3

logP 0.818

PSA 64.94

MR 50.6399

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.89874

PM7_Total_Energy_ev -2111.33303

PM7_Electronic_Energy_ev -11886.11984

PM7_Dipole_Debye 11.95302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev 0.368

PM7_COSMO_Area_square_ang 225.35

PM7_COSMO_Volue_cubic_ang 233.84

PM7_Electron_Affinity_ev -0.368

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 9.308

PM7_Global_Hardness_ev 4.654

PM7_Global_Softness_ev 0.21486892995272883

PM7_Chemical_Potential_ev -4.286

PM7_Electronigativity_ev 4.286

PM7_Back_Donation_Energy_ev -1.1635

PM7_Electrophilicity_ev 1.9735492049849592

OPENEYE_Name (~{Z},3~{S})-3-azaniumylnon-5-enoate

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

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

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/h10H

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)/p+1/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:m/E:m/rA:29cCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHH/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;s10;/rC:;-.5,-.866,0;-4.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1.5,-.866,0;-3.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2.5,-1.866,0;-5,0,0;-5,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2,-1.866,0;-3,-1.866,0;-2.5,-2.366,0;

Duplicates ChEBI190593_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190593_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190593_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190593_s0_p7.sdf

Formula	C₉H₁₇NO₂
MW	171.24
InChIKey	FBJHAMGGVKCNEB-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.3
logP	0.818
PSA	64.94
MR	50.6399
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.89874
PM7_Total_Energy_ev	-2111.33303
PM7_Electronic_Energy_ev	-11886.11984
PM7_Dipole_Debye	11.95302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	0.368
PM7_COSMO_Area_square_ang	225.35
PM7_COSMO_Volue_cubic_ang	233.84
PM7_Electron_Affinity_ev	-0.368
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	9.308
PM7_Global_Hardness_ev	4.654
PM7_Global_Softness_ev	0.21486892995272883
PM7_Chemical_Potential_ev	-4.286
PM7_Electronigativity_ev	4.286
PM7_Back_Donation_Energy_ev	-1.1635
PM7_Electrophilicity_ev	1.9735492049849592
OPENEYE_Name	(~{Z},3~{S})-3-azaniumylnon-5-enoate
SMILES	C(=CCC(CC(=O)[O-])[NH3+])CCC
Canonical_SMILES	CCC/C=CC[C@@H](CC(=O)O)[NH3+]
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/h10H
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)/p+1/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:m/E:m/rA:29cCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHH/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;s10;/rC:;-.5,-.866,0;-4.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1.5,-.866,0;-3.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2.5,-1.866,0;-5,0,0;-5,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2,-1.866,0;-3,-1.866,0;-2.5,-2.366,0;
Duplicates	ChEBI190593_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190593_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190593_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190593_s0_p7.sdf