CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32361 (10263)

Formula C₉H₁₇O₂

MW 157.23

InChIKey FBUKVWPVBMHYJY-YNWZRAQRNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 2.8216

PSA 37.3

MR 47.1488

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.11866

PM7_Total_Energy_ev -1928.37593

PM7_Electronic_Energy_ev -9907.81246

PM7_Dipole_Debye 21.85123

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.306

PM7_LUMO_Energy_ev 5.801

PM7_COSMO_Area_square_ang 227.75

PM7_COSMO_Volue_cubic_ang 224.42

PM7_Electron_Affinity_ev -5.801

PM7_Ionization_Energy_ev 4.306

PM7_Energy_Gap_ev 10.107

PM7_Global_Hardness_ev 5.0535

PM7_Global_Softness_ev 0.19788265558523796

PM7_Chemical_Potential_ev 0.7475

PM7_Electronigativity_ev -0.7475

PM7_Back_Donation_Energy_ev -1.263375

PM7_Electrophilicity_ev 0.05528408528742456

OPENEYE_Name nonanoate

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)/p-1/fC9H17O2/q-1

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:m/E:m/rA:28nCCCCCCCCCO-OHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/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;-.5,.866,0;1,0,0;-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;

Duplicates ChEBI32361

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32361.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32361.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32361.sdf

Formula	C₉H₁₇O₂
MW	157.23
InChIKey	FBUKVWPVBMHYJY-YNWZRAQRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	2.8216
PSA	37.3
MR	47.1488
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.11866
PM7_Total_Energy_ev	-1928.37593
PM7_Electronic_Energy_ev	-9907.81246
PM7_Dipole_Debye	21.85123
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.306
PM7_LUMO_Energy_ev	5.801
PM7_COSMO_Area_square_ang	227.75
PM7_COSMO_Volue_cubic_ang	224.42
PM7_Electron_Affinity_ev	-5.801
PM7_Ionization_Energy_ev	4.306
PM7_Energy_Gap_ev	10.107
PM7_Global_Hardness_ev	5.0535
PM7_Global_Softness_ev	0.19788265558523796
PM7_Chemical_Potential_ev	0.7475
PM7_Electronigativity_ev	-0.7475
PM7_Back_Donation_Energy_ev	-1.263375
PM7_Electrophilicity_ev	0.05528408528742456
OPENEYE_Name	nonanoate
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)/p-1/fC9H17O2/q-1
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:m/E:m/rA:28nCCCCCCCCCO-OHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/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;-.5,.866,0;1,0,0;-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;
Duplicates	ChEBI32361
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32361.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32361.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32361.sdf