CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183587 (98391)

Formula C₉H₁₆O₂

MW 156.22

InChIKey ZPSOISAMGWYNQX-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.5976

PSA 37.3

MR 46.6748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.61703

PM7_Total_Energy_ev -1912.8559

PM7_Electronic_Energy_ev -9676.07807

PM7_Dipole_Debye 1.91416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.785

PM7_LUMO_Energy_ev 0.794

PM7_COSMO_Area_square_ang 225.6

PM7_COSMO_Volue_cubic_ang 219.75

PM7_Electron_Affinity_ev -0.794

PM7_Ionization_Energy_ev 9.785

PM7_Energy_Gap_ev 10.579

PM7_Global_Hardness_ev 5.2895

PM7_Global_Softness_ev 0.1890537858020607

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -1.322375

PM7_Electrophilicity_ev 1.910343156252954

OPENEYE_Name (~{E})-non-6-enoic acid

SMILES C(=CCCCCC(=O)O)CC

Canonical_SMILES CC/C=C/CCCCC(=O)O

InChI 1/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h3-4H,2,5-8H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h3-4H,2,5-8H2,1H3,(H,10,11)/b4-3+

AuxInfo 1/1/N:4,5,1,2,6,8,9,7,3,10,11/E:(10,11)/F:4,5,1,2,6,8,9,7,3,11,10/rA:27nCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;;;s1s4;s2;s3;s6;s7s8;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-.5,-.866,0;2,-5.1962,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;1.5,-6.0622,0;3,-5.1962,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;3.25,-5.6292,0;

Duplicates ChEBI183587

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183587.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183587.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183587.sdf

Formula	C₉H₁₆O₂
MW	156.22
InChIKey	ZPSOISAMGWYNQX-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.5976
PSA	37.3
MR	46.6748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.61703
PM7_Total_Energy_ev	-1912.8559
PM7_Electronic_Energy_ev	-9676.07807
PM7_Dipole_Debye	1.91416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.785
PM7_LUMO_Energy_ev	0.794
PM7_COSMO_Area_square_ang	225.6
PM7_COSMO_Volue_cubic_ang	219.75
PM7_Electron_Affinity_ev	-0.794
PM7_Ionization_Energy_ev	9.785
PM7_Energy_Gap_ev	10.579
PM7_Global_Hardness_ev	5.2895
PM7_Global_Softness_ev	0.1890537858020607
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-1.322375
PM7_Electrophilicity_ev	1.910343156252954
OPENEYE_Name	(~{E})-non-6-enoic acid
SMILES	C(=CCCCCC(=O)O)CC
Canonical_SMILES	CC/C=C/CCCCC(=O)O
InChI	1/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h3-4H,2,5-8H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h3-4H,2,5-8H2,1H3,(H,10,11)/b4-3+
AuxInfo	1/1/N:4,5,1,2,6,8,9,7,3,10,11/E:(10,11)/F:4,5,1,2,6,8,9,7,3,11,10/rA:27nCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;;;s1s4;s2;s3;s6;s7s8;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-.5,-.866,0;2,-5.1962,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;1.5,-6.0622,0;3,-5.1962,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;3.25,-5.6292,0;
Duplicates	ChEBI183587
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183587.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183587.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183587.sdf