CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180384 (96239)

Formula C₆H₁₀O₂

MW 114.14

InChIKey HVHBTFZQLHOFHA-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 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 0.22

logP 1.4273

PSA 37.3

MR 32.2538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.4485

PM7_Total_Energy_ev -1462.94856

PM7_Electronic_Energy_ev -6429.49621

PM7_Dipole_Debye 2.32534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev 0.829

PM7_COSMO_Area_square_ang 158.39

PM7_COSMO_Volue_cubic_ang 156.36

PM7_Electron_Affinity_ev -0.829

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 10.765

PM7_Global_Hardness_ev 5.3825

PM7_Global_Softness_ev 0.18578727357176034

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.345625

PM7_Electrophilicity_ev 1.926090315838365

OPENEYE_Name 4-methylpent-4-enoic acid

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

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

InChI 1/C6H10O2/c1-5(2)3-4-6(7)8/h1,3-4H2,2H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H10O2/c1-5(2)3-4-6(7)8/h1,3-4H2,2H3,(H,7,8)

AuxInfo 1/1/N:1,4,5,6,2,3,7,8/E:(7,8)/F:1,4,5,6,2,3,8,7/rA:18nCCCCCCOOHHHHHHHHHH/rB:d1;;s2;s2;s3s5;d3;s3;s1;s1;s4;s4;s4;s5;s5;s6;s6;s8;/rC:;1,0,0;2.5,-2.5981,0;1.5,.866,0;1.5,-.866,0;2,-1.7321,0;2,-3.4641,0;3.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.933,-.616,0;1.067,-1.116,0;1.567,-1.9821,0;2.433,-1.4821,0;3.75,-3.0311,0;

Duplicates ChEBI180384

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180384.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180384.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180384.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	HVHBTFZQLHOFHA-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	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	0.22
logP	1.4273
PSA	37.3
MR	32.2538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.4485
PM7_Total_Energy_ev	-1462.94856
PM7_Electronic_Energy_ev	-6429.49621
PM7_Dipole_Debye	2.32534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	0.829
PM7_COSMO_Area_square_ang	158.39
PM7_COSMO_Volue_cubic_ang	156.36
PM7_Electron_Affinity_ev	-0.829
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	10.765
PM7_Global_Hardness_ev	5.3825
PM7_Global_Softness_ev	0.18578727357176034
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.345625
PM7_Electrophilicity_ev	1.926090315838365
OPENEYE_Name	4-methylpent-4-enoic acid
SMILES	C=C(C)CCC(=O)O
Canonical_SMILES	CC(=C)CCC(=O)O
InChI	1/C6H10O2/c1-5(2)3-4-6(7)8/h1,3-4H2,2H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H10O2/c1-5(2)3-4-6(7)8/h1,3-4H2,2H3,(H,7,8)
AuxInfo	1/1/N:1,4,5,6,2,3,7,8/E:(7,8)/F:1,4,5,6,2,3,8,7/rA:18nCCCCCCOOHHHHHHHHHH/rB:d1;;s2;s2;s3s5;d3;s3;s1;s1;s4;s4;s4;s5;s5;s6;s6;s8;/rC:;1,0,0;2.5,-2.5981,0;1.5,.866,0;1.5,-.866,0;2,-1.7321,0;2,-3.4641,0;3.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;1.933,-.616,0;1.067,-1.116,0;1.567,-1.9821,0;2.433,-1.4821,0;3.75,-3.0311,0;
Duplicates	ChEBI180384
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180384.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180384.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180384.sdf