CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49293 (14223)

Formula C₆H₁₀O₃

MW 130.14

InChIKey WCTFRVNMBORSRQ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 0.3997

PSA 57.53

MR 33.4156

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.46096

PM7_Total_Energy_ev -1757.98512

PM7_Electronic_Energy_ev -7471.8435

PM7_Dipole_Debye 1.71747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.165

PM7_LUMO_Energy_ev 0.565

PM7_COSMO_Area_square_ang 175.14

PM7_COSMO_Volue_cubic_ang 165.36

PM7_Electron_Affinity_ev -0.565

PM7_Ionization_Energy_ev 10.165

PM7_Energy_Gap_ev 10.73

PM7_Global_Hardness_ev 5.365

PM7_Global_Softness_ev 0.1863932898415657

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -1.34125

PM7_Electrophilicity_ev 2.147250698974837

OPENEYE_Name (~{E})-6-hydroxyhex-3-enoic acid

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

Canonical_SMILES OCC/C=C/CC(=O)O

InChI 1/C6H10O3/c7-5-3-1-2-4-6(8)9/h1-2,7H,3-5H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h1-2,7H,3-5H2,(H,8,9)/b2-1+

AuxInfo 1/1/N:2,1,5,4,6,3,9,7,8/E:(8,9)/F:2,1,5,4,6,3,9,8,7/rA:19nCCCCCCOOOHHHHHHHHHH/rB:w1;;s1s3;s2;s5;d3;s3;s6;s1;s2;s4;s4;s5;s5;s6;s6;s8;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;-.5,2.5981,0;-2,1.7321,0;1,-3.4641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.25,2.1651,0;1.5,-3.4641,0;

Duplicates ChEBI49293

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49293.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49293.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49293.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	WCTFRVNMBORSRQ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	0.3997
PSA	57.53
MR	33.4156
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.46096
PM7_Total_Energy_ev	-1757.98512
PM7_Electronic_Energy_ev	-7471.8435
PM7_Dipole_Debye	1.71747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.165
PM7_LUMO_Energy_ev	0.565
PM7_COSMO_Area_square_ang	175.14
PM7_COSMO_Volue_cubic_ang	165.36
PM7_Electron_Affinity_ev	-0.565
PM7_Ionization_Energy_ev	10.165
PM7_Energy_Gap_ev	10.73
PM7_Global_Hardness_ev	5.365
PM7_Global_Softness_ev	0.1863932898415657
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-1.34125
PM7_Electrophilicity_ev	2.147250698974837
OPENEYE_Name	(~{E})-6-hydroxyhex-3-enoic acid
SMILES	C(=CCCO)CC(=O)O
Canonical_SMILES	OCC/C=C/CC(=O)O
InChI	1/C6H10O3/c7-5-3-1-2-4-6(8)9/h1-2,7H,3-5H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h1-2,7H,3-5H2,(H,8,9)/b2-1+
AuxInfo	1/1/N:2,1,5,4,6,3,9,7,8/E:(8,9)/F:2,1,5,4,6,3,9,8,7/rA:19nCCCCCCOOOHHHHHHHHHH/rB:w1;;s1s3;s2;s5;d3;s3;s6;s1;s2;s4;s4;s5;s5;s6;s6;s8;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;-.5,2.5981,0;-2,1.7321,0;1,-3.4641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-2.25,2.1651,0;1.5,-3.4641,0;
Duplicates	ChEBI49293
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49293.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49293.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49293.sdf