CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180005 (95921)

Formula C₇H₁₄O₂

MW 130.19

InChIKey HMMSZUQCCUWXRA-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 -125.16709

PM7_Total_Energy_ev -1640.67962

PM7_Electronic_Energy_ev -8139.41287

PM7_Dipole_Debye 1.90889

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.065

PM7_LUMO_Energy_ev 0.846

PM7_COSMO_Area_square_ang 179.75

PM7_COSMO_Volue_cubic_ang 184.01

PM7_Electron_Affinity_ev -0.846

PM7_Ionization_Energy_ev 11.065

PM7_Energy_Gap_ev 11.911

PM7_Global_Hardness_ev 5.9555

PM7_Global_Softness_ev 0.16791201410460918

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -1.488875

PM7_Electrophilicity_ev 2.1918386575434474

OPENEYE_Name 4,4-dimethylpentanoic acid

SMILES C(=O)(CCC(C)(C)C)O

Canonical_SMILES OC(=O)CCC(C)(C)C

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

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

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/E:(1,2,3)(8,9)/F:2,3,4,5,6,1,7,9,8/E:(1,2,3)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s4s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s9;/rC:;-2,-3.4641,0;-2.366,-2.0981,0;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;

Duplicates ChEBI180005

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180005.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180005.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180005.sdf

Formula	C₇H₁₄O₂
MW	130.19
InChIKey	HMMSZUQCCUWXRA-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	-125.16709
PM7_Total_Energy_ev	-1640.67962
PM7_Electronic_Energy_ev	-8139.41287
PM7_Dipole_Debye	1.90889
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.065
PM7_LUMO_Energy_ev	0.846
PM7_COSMO_Area_square_ang	179.75
PM7_COSMO_Volue_cubic_ang	184.01
PM7_Electron_Affinity_ev	-0.846
PM7_Ionization_Energy_ev	11.065
PM7_Energy_Gap_ev	11.911
PM7_Global_Hardness_ev	5.9555
PM7_Global_Softness_ev	0.16791201410460918
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-1.488875
PM7_Electrophilicity_ev	2.1918386575434474
OPENEYE_Name	4,4-dimethylpentanoic acid
SMILES	C(=O)(CCC(C)(C)C)O
Canonical_SMILES	OC(=O)CCC(C)(C)C
InChI	1/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/E:(1,2,3)(8,9)/F:2,3,4,5,6,1,7,9,8/E:(1,2,3)/rA:23nCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s4s6;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s9;/rC:;-2,-3.4641,0;-2.366,-2.0981,0;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-2.799,-1.8481,0;-.884,-3.5311,0;-.384,-2.6651,0;-.201,-3.3481,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;
Duplicates	ChEBI180005
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180005.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180005.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180005.sdf