CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29019 (8553)

Formula C₉H₁₈O₂

MW 158.24

InChIKey FBUKVWPVBMHYJY-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

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 2.73

logP 2.8216

PSA 37.3

MR 47.1488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.6965

PM7_Total_Energy_ev -1940.55578

PM7_Electronic_Energy_ev -10150.3185

PM7_Dipole_Debye 1.87192

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.109

PM7_LUMO_Energy_ev 0.804

PM7_COSMO_Area_square_ang 230.05

PM7_COSMO_Volue_cubic_ang 227.7

PM7_Electron_Affinity_ev -0.804

PM7_Ionization_Energy_ev 11.109

PM7_Energy_Gap_ev 11.913

PM7_Global_Hardness_ev 5.9565

PM7_Global_Softness_ev 0.16788382439351968

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -1.489125

PM7_Electrophilicity_ev 2.2285113951145807

OPENEYE_Name nonanoic acid

SMILES C(=O)(CCCCCCCC)O

Canonical_SMILES CCCCCCCCC(=O)O

InChI 1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

AuxInfo 1/1/N:2,4,6,8,9,7,5,3,1,10,11/E:(10,11)/F:2,4,6,8,9,7,5,3,1,11,10/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;

Duplicates ChEBI29019

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29019.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29019.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29019.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	FBUKVWPVBMHYJY-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
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	2.73
logP	2.8216
PSA	37.3
MR	47.1488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.6965
PM7_Total_Energy_ev	-1940.55578
PM7_Electronic_Energy_ev	-10150.3185
PM7_Dipole_Debye	1.87192
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.109
PM7_LUMO_Energy_ev	0.804
PM7_COSMO_Area_square_ang	230.05
PM7_COSMO_Volue_cubic_ang	227.7
PM7_Electron_Affinity_ev	-0.804
PM7_Ionization_Energy_ev	11.109
PM7_Energy_Gap_ev	11.913
PM7_Global_Hardness_ev	5.9565
PM7_Global_Softness_ev	0.16788382439351968
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-1.489125
PM7_Electrophilicity_ev	2.2285113951145807
OPENEYE_Name	nonanoic acid
SMILES	C(=O)(CCCCCCCC)O
Canonical_SMILES	CCCCCCCCC(=O)O
InChI	1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
AuxInfo	1/1/N:2,4,6,8,9,7,5,3,1,10,11/E:(10,11)/F:2,4,6,8,9,7,5,3,1,11,10/rA:29nCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;
Duplicates	ChEBI29019
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29019.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29019.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29019.sdf