CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179890_s0 (95808)

Formula C₉H₁₈O₂

MW 158.24

InChIKey OILUAKBAMVLXGF-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 5

Unbranched_Chain 1

Chiral_Centers 1

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 2.31

logP 2.5334

PSA 37.3

MR 46.8888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.1599

PM7_Total_Energy_ev -1940.47832

PM7_Electronic_Energy_ev -11173.63158

PM7_Dipole_Debye 1.73767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.048

PM7_LUMO_Energy_ev 0.852

PM7_COSMO_Area_square_ang 208.58

PM7_COSMO_Volue_cubic_ang 228.37

PM7_Electron_Affinity_ev -0.852

PM7_Ionization_Energy_ev 11.048

PM7_Energy_Gap_ev 11.9

PM7_Global_Hardness_ev 5.95

PM7_Global_Softness_ev 0.16806722689075632

PM7_Chemical_Potential_ev -5.098

PM7_Electronigativity_ev 5.098

PM7_Back_Donation_Energy_ev -1.4875

PM7_Electrophilicity_ev 2.1840003361344538

OPENEYE_Name (3~{R})-3,5,5-trimethylhexanoic acid

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

Canonical_SMILES C[C@H](CC(C)(C)C)CC(=O)O

InChI 1/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)/t7-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10,11/E:(2,3,4)(10,11)/F:2,3,4,5,6,7,8,1,9,11,10/E:(2,3,4)/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s2s6s7;s3s4s5s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s11;/rC:;-.134,-2.2321,0;-2.5,-4.3301,0;-1.134,-3.9641,0;-2.866,-2.9641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.384,-4.3971,0;-.884,-3.5311,0;-.701,-4.2141,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;

Duplicates ChEBI179890_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179890_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179890_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179890_s0.sdf

Formula	C₉H₁₈O₂
MW	158.24
InChIKey	OILUAKBAMVLXGF-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	5
Unbranched_Chain	1
Chiral_Centers	1
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	2.31
logP	2.5334
PSA	37.3
MR	46.8888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.1599
PM7_Total_Energy_ev	-1940.47832
PM7_Electronic_Energy_ev	-11173.63158
PM7_Dipole_Debye	1.73767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.048
PM7_LUMO_Energy_ev	0.852
PM7_COSMO_Area_square_ang	208.58
PM7_COSMO_Volue_cubic_ang	228.37
PM7_Electron_Affinity_ev	-0.852
PM7_Ionization_Energy_ev	11.048
PM7_Energy_Gap_ev	11.9
PM7_Global_Hardness_ev	5.95
PM7_Global_Softness_ev	0.16806722689075632
PM7_Chemical_Potential_ev	-5.098
PM7_Electronigativity_ev	5.098
PM7_Back_Donation_Energy_ev	-1.4875
PM7_Electrophilicity_ev	2.1840003361344538
OPENEYE_Name	(3~{R})-3,5,5-trimethylhexanoic acid
SMILES	C(=O)(CC(C)CC(C)(C)C)O
Canonical_SMILES	C[C@H](CC(C)(C)C)CC(=O)O
InChI	1/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)/t7-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10,11/E:(2,3,4)(10,11)/F:2,3,4,5,6,7,8,1,9,11,10/E:(2,3,4)/rA:29cCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s2s6s7;s3s4s5s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s11;/rC:;-.134,-2.2321,0;-2.5,-4.3301,0;-1.134,-3.9641,0;-2.866,-2.9641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.384,-4.3971,0;-.884,-3.5311,0;-.701,-4.2141,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;
Duplicates	ChEBI179890_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179890_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179890_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179890_s0.sdf