CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179997 (95913)

Formula C₇H₁₄O₂

MW 130.19

InChIKey MHPUGCYGQWGLJL-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 3

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 1.5

logP 1.8973

PSA 37.3

MR 37.5348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.08368

PM7_Total_Energy_ev -1640.64297

PM7_Electronic_Energy_ev -7893.94067

PM7_Dipole_Debye 1.91137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.108

PM7_LUMO_Energy_ev 0.817

PM7_COSMO_Area_square_ang 186.14

PM7_COSMO_Volue_cubic_ang 183.26

PM7_Electron_Affinity_ev -0.817

PM7_Ionization_Energy_ev 11.108

PM7_Energy_Gap_ev 11.925

PM7_Global_Hardness_ev 5.9625

PM7_Global_Softness_ev 0.16771488469601678

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -1.490625

PM7_Electrophilicity_ev 2.22022392033543

OPENEYE_Name 5-methylhexanoic acid

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

Canonical_SMILES CC(CCCC(=O)O)C

InChI 1/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

AuxInfo 1/1/N:2,3,5,6,4,7,1,8,9/E:(1,2)(8,9)/F:2,3,5,6,4,7,1,9,8/E:(1,2)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s3s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;/rC:;-2.866,-2.9641,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-.25,1.299,0;

Duplicates ChEBI179997

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179997.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179997.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179997.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	MHPUGCYGQWGLJL-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	3
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	1.5
logP	1.8973
PSA	37.3
MR	37.5348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.08368
PM7_Total_Energy_ev	-1640.64297
PM7_Electronic_Energy_ev	-7893.94067
PM7_Dipole_Debye	1.91137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.108
PM7_LUMO_Energy_ev	0.817
PM7_COSMO_Area_square_ang	186.14
PM7_COSMO_Volue_cubic_ang	183.26
PM7_Electron_Affinity_ev	-0.817
PM7_Ionization_Energy_ev	11.108
PM7_Energy_Gap_ev	11.925
PM7_Global_Hardness_ev	5.9625
PM7_Global_Softness_ev	0.16771488469601678
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-1.490625
PM7_Electrophilicity_ev	2.22022392033543
OPENEYE_Name	5-methylhexanoic acid
SMILES	C(=O)(CCCC(C)C)O
Canonical_SMILES	CC(CCCC(=O)O)C
InChI	1/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
AuxInfo	1/1/N:2,3,5,6,4,7,1,8,9/E:(1,2)(8,9)/F:2,3,5,6,4,7,1,9,8/E:(1,2)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s2s3s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;/rC:;-2.866,-2.9641,0;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-2.616,-2.5311,0;-3.116,-3.3971,0;-3.299,-2.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-.25,1.299,0;
Duplicates	ChEBI179997
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179997.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179997.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179997.sdf