CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179475 (95462)

Formula C₇H₁₂O₂

MW 128.17

InChIKey BGUAPYRHJPWVEM-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

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 1.08

logP 1.6733

PSA 37.3

MR 36.8008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.35671

PM7_Total_Energy_ev -1612.72142

PM7_Electronic_Energy_ev -7919.94861

PM7_Dipole_Debye 2.12183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.322

PM7_LUMO_Energy_ev 0.798

PM7_COSMO_Area_square_ang 172.42

PM7_COSMO_Volue_cubic_ang 179.27

PM7_Electron_Affinity_ev -0.798

PM7_Ionization_Energy_ev 10.322

PM7_Energy_Gap_ev 11.12

PM7_Global_Hardness_ev 5.56

PM7_Global_Softness_ev 0.17985611510791366

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.39

PM7_Electrophilicity_ev 2.03926654676259

OPENEYE_Name 2,2-dimethylpent-4-enoic acid

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

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

InChI 1/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)

AuxInfo 1/1/N:1,4,5,2,6,3,7,8,9/E:(2,3)(8,9)/F:1,4,5,2,6,3,7,9,8/E:(2,3)/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:d1;;;;s2;s3s4s5s6;d3;s3;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s9;/rC:;1,0,0;2.5,2.5981,0;1.134,2.2321,0;2.866,1.2321,0;1.5,.866,0;2,1.7321,0;2,3.4641,0;3.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.384,2.6651,0;.884,1.799,0;.701,2.4821,0;2.616,.799,0;3.116,1.6651,0;3.299,.9821,0;1.933,.616,0;1.067,1.116,0;3.75,3.0311,0;

Duplicates ChEBI179475

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179475.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179475.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179475.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	BGUAPYRHJPWVEM-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
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	1.08
logP	1.6733
PSA	37.3
MR	36.8008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.35671
PM7_Total_Energy_ev	-1612.72142
PM7_Electronic_Energy_ev	-7919.94861
PM7_Dipole_Debye	2.12183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.322
PM7_LUMO_Energy_ev	0.798
PM7_COSMO_Area_square_ang	172.42
PM7_COSMO_Volue_cubic_ang	179.27
PM7_Electron_Affinity_ev	-0.798
PM7_Ionization_Energy_ev	10.322
PM7_Energy_Gap_ev	11.12
PM7_Global_Hardness_ev	5.56
PM7_Global_Softness_ev	0.17985611510791366
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.39
PM7_Electrophilicity_ev	2.03926654676259
OPENEYE_Name	2,2-dimethylpent-4-enoic acid
SMILES	C=CCC(C(=O)O)(C)C
Canonical_SMILES	C=CCC(C(=O)O)(C)C
InChI	1/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
AuxInfo	1/1/N:1,4,5,2,6,3,7,8,9/E:(2,3)(8,9)/F:1,4,5,2,6,3,7,9,8/E:(2,3)/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:d1;;;;s2;s3s4s5s6;d3;s3;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s9;/rC:;1,0,0;2.5,2.5981,0;1.134,2.2321,0;2.866,1.2321,0;1.5,.866,0;2,1.7321,0;2,3.4641,0;3.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.384,2.6651,0;.884,1.799,0;.701,2.4821,0;2.616,.799,0;3.116,1.6651,0;3.299,.9821,0;1.933,.616,0;1.067,1.116,0;3.75,3.0311,0;
Duplicates	ChEBI179475
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179475.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179475.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179475.sdf