CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37107_t0 (12011)

Formula C₉H₁₆O₃

MW 172.22

InChIKey HMJVYQBHXHOGRX-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.8565

PSA 54.37

MR 47.3488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.33446

PM7_Total_Energy_ev -2208.58934

PM7_Electronic_Energy_ev -11752.27816

PM7_Dipole_Debye 3.07599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.473

PM7_LUMO_Energy_ev 0.3

PM7_COSMO_Area_square_ang 227.51

PM7_COSMO_Volue_cubic_ang 231.01

PM7_Electron_Affinity_ev -0.3

PM7_Ionization_Energy_ev 10.473

PM7_Energy_Gap_ev 10.773

PM7_Global_Hardness_ev 5.3865

PM7_Global_Softness_ev 0.185649308456326

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -1.346625

PM7_Electrophilicity_ev 2.401604218880535

OPENEYE_Name 7-methyl-3-oxo-octanoic acid

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

Canonical_SMILES CC(CCCC(=O)CC(=O)O)C

InChI 1/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)

AuxInfo 1/1/N:3,4,7,8,6,5,9,1,2,10,11,12/E:(1,2)(11,12)/F:3,4,7,8,6,5,9,1,2,10,12,11/E:(1,2)/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s6;s7;s3s4s8;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;/rC:;-1,-1.7321,0;-1.134,3.9641,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.884,3.5311,0;-1.384,4.3971,0;-.701,4.2141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-.75,-3.0311,0;

Duplicates ChEBI37107_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37107_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37107_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37107_t0.sdf

Formula	C₉H₁₆O₃
MW	172.22
InChIKey	HMJVYQBHXHOGRX-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.8565
PSA	54.37
MR	47.3488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.33446
PM7_Total_Energy_ev	-2208.58934
PM7_Electronic_Energy_ev	-11752.27816
PM7_Dipole_Debye	3.07599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.473
PM7_LUMO_Energy_ev	0.3
PM7_COSMO_Area_square_ang	227.51
PM7_COSMO_Volue_cubic_ang	231.01
PM7_Electron_Affinity_ev	-0.3
PM7_Ionization_Energy_ev	10.473
PM7_Energy_Gap_ev	10.773
PM7_Global_Hardness_ev	5.3865
PM7_Global_Softness_ev	0.185649308456326
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-1.346625
PM7_Electrophilicity_ev	2.401604218880535
OPENEYE_Name	7-methyl-3-oxo-octanoic acid
SMILES	C(=O)(CC(=O)O)CCCC(C)C
Canonical_SMILES	CC(CCCC(=O)CC(=O)O)C
InChI	1/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)
AuxInfo	1/1/N:3,4,7,8,6,5,9,1,2,10,11,12/E:(1,2)(11,12)/F:3,4,7,8,6,5,9,1,2,10,12,11/E:(1,2)/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s6;s7;s3s4s8;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;/rC:;-1,-1.7321,0;-1.134,3.9641,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-.884,3.5311,0;-1.384,4.3971,0;-.701,4.2141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-.75,-3.0311,0;
Duplicates	ChEBI37107_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37107_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37107_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37107_t0.sdf