CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179999 (95915)

Formula C₇H₁₄O₂

MW 130.19

InChIKey UPURPFNAFBQPON-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 4

Unbranched_Chain 2

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 1.57

logP 1.8973

PSA 37.3

MR 37.2748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.54821

PM7_Total_Energy_ev -1640.59909

PM7_Electronic_Energy_ev -8364.91956

PM7_Dipole_Debye 2.04411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.955

PM7_LUMO_Energy_ev 0.825

PM7_COSMO_Area_square_ang 173.88

PM7_COSMO_Volue_cubic_ang 183.22

PM7_Electron_Affinity_ev -0.825

PM7_Ionization_Energy_ev 10.955

PM7_Energy_Gap_ev 11.78

PM7_Global_Hardness_ev 5.89

PM7_Global_Softness_ev 0.1697792869269949

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.4725

PM7_Electrophilicity_ev 2.177778013582343

OPENEYE_Name 3,3-dimethylpentanoic acid

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

Canonical_SMILES CCC(CC(=O)O)(C)C

InChI 1/C7H14O2/c1-4-7(2,3)5-6(8)9/h4-5H2,1-3H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H14O2/c1-4-7(2,3)5-6(8)9/h4-5H2,1-3H3,(H,8,9)

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,9/E:(2,3)(8,9)/F:2,3,4,6,5,1,7,9,8/E:(2,3)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s4s5s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s9;/rC:;.7321,-2.7321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-.134,-2.2321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;.4821,-3.1651,0;.9821,-2.299,0;1.1651,-2.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;.116,-1.799,0;-.384,-2.6651,0;-.25,1.299,0;

Duplicates ChEBI179999

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179999.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179999.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179999.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	UPURPFNAFBQPON-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	4
Unbranched_Chain	2
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	1.57
logP	1.8973
PSA	37.3
MR	37.2748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.54821
PM7_Total_Energy_ev	-1640.59909
PM7_Electronic_Energy_ev	-8364.91956
PM7_Dipole_Debye	2.04411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.955
PM7_LUMO_Energy_ev	0.825
PM7_COSMO_Area_square_ang	173.88
PM7_COSMO_Volue_cubic_ang	183.22
PM7_Electron_Affinity_ev	-0.825
PM7_Ionization_Energy_ev	10.955
PM7_Energy_Gap_ev	11.78
PM7_Global_Hardness_ev	5.89
PM7_Global_Softness_ev	0.1697792869269949
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.4725
PM7_Electrophilicity_ev	2.177778013582343
OPENEYE_Name	3,3-dimethylpentanoic acid
SMILES	C(=O)(CC(C)(C)CC)O
Canonical_SMILES	CCC(CC(=O)O)(C)C
InChI	1/C7H14O2/c1-4-7(2,3)5-6(8)9/h4-5H2,1-3H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H14O2/c1-4-7(2,3)5-6(8)9/h4-5H2,1-3H3,(H,8,9)
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,9/E:(2,3)(8,9)/F:2,3,4,6,5,1,7,9,8/E:(2,3)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1;s2;s3s4s5s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s9;/rC:;.7321,-2.7321,0;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-.134,-2.2321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;.4821,-3.1651,0;.9821,-2.299,0;1.1651,-2.9821,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;.116,-1.799,0;-.384,-2.6651,0;-.25,1.299,0;
Duplicates	ChEBI179999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179999.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179999.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179999.sdf