CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38355 (12304)

Formula C₆H₁₀O₂

MW 114.14

InChIKey NIDHFQDUBOVBKZ-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 5

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 0.32

logP 1.4273

PSA 37.3

MR 32.2538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.10064

PM7_Total_Energy_ev -1462.99391

PM7_Electronic_Energy_ev -6141.62565

PM7_Dipole_Debye 2.01091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.947

PM7_LUMO_Energy_ev 0.788

PM7_COSMO_Area_square_ang 165.19

PM7_COSMO_Volue_cubic_ang 154.03

PM7_Electron_Affinity_ev -0.788

PM7_Ionization_Energy_ev 9.947

PM7_Energy_Gap_ev 10.735

PM7_Global_Hardness_ev 5.3675

PM7_Global_Softness_ev 0.18630647414997673

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -1.341875

PM7_Electrophilicity_ev 1.9535929436422916

OPENEYE_Name (~{E})-hex-4-enoic acid

SMILES C(=CCCC(=O)O)C

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

InChI 1/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2+

AuxInfo 1/1/N:4,1,2,5,6,3,7,8/E:(7,8)/F:4,1,2,5,6,3,8,7/rA:18nCCCCCCOOHHHHHHHHHH/rB:w1;;s1;s2;s3s5;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s8;/rC:;-.5,-.866,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;.5,-4.3301,0;2,-3.4641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;2.25,-3.8971,0;

Duplicates ChEBI38355;ChEBI38356;ChEBI38357

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38355.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	NIDHFQDUBOVBKZ-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	5
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	0.32
logP	1.4273
PSA	37.3
MR	32.2538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.10064
PM7_Total_Energy_ev	-1462.99391
PM7_Electronic_Energy_ev	-6141.62565
PM7_Dipole_Debye	2.01091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.947
PM7_LUMO_Energy_ev	0.788
PM7_COSMO_Area_square_ang	165.19
PM7_COSMO_Volue_cubic_ang	154.03
PM7_Electron_Affinity_ev	-0.788
PM7_Ionization_Energy_ev	9.947
PM7_Energy_Gap_ev	10.735
PM7_Global_Hardness_ev	5.3675
PM7_Global_Softness_ev	0.18630647414997673
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-1.341875
PM7_Electrophilicity_ev	1.9535929436422916
OPENEYE_Name	(~{E})-hex-4-enoic acid
SMILES	C(=CCCC(=O)O)C
Canonical_SMILES	C/C=C/CCC(=O)O
InChI	1/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2+
AuxInfo	1/1/N:4,1,2,5,6,3,7,8/E:(7,8)/F:4,1,2,5,6,3,8,7/rA:18nCCCCCCOOHHHHHHHHHH/rB:w1;;s1;s2;s3s5;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s8;/rC:;-.5,-.866,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;.5,-4.3301,0;2,-3.4641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;2.25,-3.8971,0;
Duplicates	ChEBI38355;ChEBI38356;ChEBI38357
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38355.sdf