CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180383 (96238)

Formula C₆H₁₀O₂

MW 114.14

InChIKey SCFWAOWWAANBPY-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

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 0.99

logP 1.2832

PSA 37.3

MR 31.9938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.32662

PM7_Total_Energy_ev -1462.68504

PM7_Electronic_Energy_ev -6576.12637

PM7_Dipole_Debye 2.16563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.447

PM7_LUMO_Energy_ev 0.709

PM7_COSMO_Area_square_ang 155.74

PM7_COSMO_Volue_cubic_ang 155.65

PM7_Electron_Affinity_ev -0.709

PM7_Ionization_Energy_ev 10.447

PM7_Energy_Gap_ev 11.156

PM7_Global_Hardness_ev 5.578

PM7_Global_Softness_ev 0.17927572606669057

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -1.3945

PM7_Electrophilicity_ev 2.1250592506274653

OPENEYE_Name 2,2-dimethylbut-3-enoic acid

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

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

InChI 1/C6H10O2/c1-4-6(2,3)5(7)8/h4H,1H2,2-3H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H10O2/c1-4-6(2,3)5(7)8/h4H,1H2,2-3H3,(H,7,8)

AuxInfo 1/1/N:1,4,5,2,3,6,7,8/E:(2,3)(7,8)/F:1,4,5,2,3,6,8,7/E:(2,3)/rA:18nCCCCCCOOHHHHHHHHHH/rB:d1;;;;s2s3s4s5;d3;s3;s1;s1;s2;s4;s4;s4;s5;s5;s5;s8;/rC:;1,0,0;2,1.7321,0;.634,1.366,0;2.366,.366,0;1.5,.866,0;3,1.7321,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.616,.799,0;2.116,-.067,0;2.799,.116,0;1.75,3.0311,0;

Duplicates ChEBI180383

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180383.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180383.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180383.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	SCFWAOWWAANBPY-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
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	0.99
logP	1.2832
PSA	37.3
MR	31.9938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.32662
PM7_Total_Energy_ev	-1462.68504
PM7_Electronic_Energy_ev	-6576.12637
PM7_Dipole_Debye	2.16563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.447
PM7_LUMO_Energy_ev	0.709
PM7_COSMO_Area_square_ang	155.74
PM7_COSMO_Volue_cubic_ang	155.65
PM7_Electron_Affinity_ev	-0.709
PM7_Ionization_Energy_ev	10.447
PM7_Energy_Gap_ev	11.156
PM7_Global_Hardness_ev	5.578
PM7_Global_Softness_ev	0.17927572606669057
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-1.3945
PM7_Electrophilicity_ev	2.1250592506274653
OPENEYE_Name	2,2-dimethylbut-3-enoic acid
SMILES	C=CC(C(=O)O)(C)C
Canonical_SMILES	C=CC(C(=O)O)(C)C
InChI	1/C6H10O2/c1-4-6(2,3)5(7)8/h4H,1H2,2-3H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H10O2/c1-4-6(2,3)5(7)8/h4H,1H2,2-3H3,(H,7,8)
AuxInfo	1/1/N:1,4,5,2,3,6,7,8/E:(2,3)(7,8)/F:1,4,5,2,3,6,8,7/E:(2,3)/rA:18nCCCCCCOOHHHHHHHHHH/rB:d1;;;;s2s3s4s5;d3;s3;s1;s1;s2;s4;s4;s4;s5;s5;s5;s8;/rC:;1,0,0;2,1.7321,0;.634,1.366,0;2.366,.366,0;1.5,.866,0;3,1.7321,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.884,1.799,0;.384,.933,0;.201,1.616,0;2.616,.799,0;2.116,-.067,0;2.799,.116,0;1.75,3.0311,0;
Duplicates	ChEBI180383
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180383.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180383.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180383.sdf