CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179945 (95866)

Formula C₈H₁₆O₂

MW 144.21

InChIKey OEOIWYCWCDBOPA-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 4

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 1.99

logP 2.2874

PSA 37.3

MR 42.3418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.97918

PM7_Total_Energy_ev -1790.53738

PM7_Electronic_Energy_ev -9380.00352

PM7_Dipole_Debye 1.95845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.081

PM7_LUMO_Energy_ev 0.841

PM7_COSMO_Area_square_ang 199.55

PM7_COSMO_Volue_cubic_ang 206.42

PM7_Electron_Affinity_ev -0.841

PM7_Ionization_Energy_ev 11.081

PM7_Energy_Gap_ev 11.922

PM7_Global_Hardness_ev 5.961

PM7_Global_Softness_ev 0.16775708773695688

PM7_Chemical_Potential_ev -5.12

PM7_Electronigativity_ev 5.12

PM7_Back_Donation_Energy_ev -1.49025

PM7_Electrophilicity_ev 2.198825700385841

OPENEYE_Name 6-methylheptanoic acid

SMILES C(=O)(CCCCC(C)C)O

Canonical_SMILES CC(CCCCC(=O)O)C

InChI 1/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

AuxInfo 1/1/N:2,3,6,5,7,4,8,1,9,10/E:(1,2)(9,10)/F:2,3,6,5,7,4,8,1,10,9/E:(1,2)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2s3s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;2.4641,-3.7321,0;3.8301,-3.366,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;4.0801,-2.933,0;3.5801,-3.799,0;4.2631,-3.616,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;3.2141,-2.433,0;-.25,1.299,0;

Duplicates ChEBI179945

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179945.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179945.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179945.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	OEOIWYCWCDBOPA-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	4
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	1.99
logP	2.2874
PSA	37.3
MR	42.3418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.97918
PM7_Total_Energy_ev	-1790.53738
PM7_Electronic_Energy_ev	-9380.00352
PM7_Dipole_Debye	1.95845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.081
PM7_LUMO_Energy_ev	0.841
PM7_COSMO_Area_square_ang	199.55
PM7_COSMO_Volue_cubic_ang	206.42
PM7_Electron_Affinity_ev	-0.841
PM7_Ionization_Energy_ev	11.081
PM7_Energy_Gap_ev	11.922
PM7_Global_Hardness_ev	5.961
PM7_Global_Softness_ev	0.16775708773695688
PM7_Chemical_Potential_ev	-5.12
PM7_Electronigativity_ev	5.12
PM7_Back_Donation_Energy_ev	-1.49025
PM7_Electrophilicity_ev	2.198825700385841
OPENEYE_Name	6-methylheptanoic acid
SMILES	C(=O)(CCCCC(C)C)O
Canonical_SMILES	CC(CCCCC(=O)O)C
InChI	1/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
AuxInfo	1/1/N:2,3,6,5,7,4,8,1,9,10/E:(1,2)(9,10)/F:2,3,6,5,7,4,8,1,10,9/E:(1,2)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2s3s7;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;2.4641,-3.7321,0;3.8301,-3.366,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;4.0801,-2.933,0;3.5801,-3.799,0;4.2631,-3.616,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;1.8481,-2.799,0;2.3481,-1.933,0;3.2141,-2.433,0;-.25,1.299,0;
Duplicates	ChEBI179945
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179945.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179945.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179945.sdf