CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180385_s0 (96240)

Formula C₆H₁₀O₂

MW 114.14

InChIKey JYTUBIHWMKQZRB-UHFFFAOYNA-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 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 0.5124

PSA 37.3

MR 31.8438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.1111

PM7_Total_Energy_ev -1462.02923

PM7_Electronic_Energy_ev -6217.17953

PM7_Dipole_Debye 4.24242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.229

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 163.83

PM7_COSMO_Volue_cubic_ang 156.84

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 10.229

PM7_Energy_Gap_ev 9.671

PM7_Global_Hardness_ev 4.8355

PM7_Global_Softness_ev 0.20680384655154585

PM7_Chemical_Potential_ev -5.3935

PM7_Electronigativity_ev 5.3935

PM7_Back_Donation_Energy_ev -1.208875

PM7_Electrophilicity_ev 3.007945636438838

OPENEYE_Name (~{E},4~{S})-4-hydroxyhex-2-enal

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

Canonical_SMILES CC[C@@H](/C=C/C=O)O

InChI 1/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3

InChI_3D 1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/b4-3+/t6-/m0/s1

AuxInfo 1/0/N:4,5,1,2,3,6,7,8/rA:18cCCCCCCOOHHHHHHHHHH/rB:w1;s1;;s4;s2s5;d3;s6;s1;s2;s3;s4;s4;s4;s5;s5;s6;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-1.299,-1.9821,0;

Duplicates ChEBI180385_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180385_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180385_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180385_s0.sdf

Formula	C₆H₁₀O₂
MW	114.14
InChIKey	JYTUBIHWMKQZRB-UHFFFAOYNA-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	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	0.5124
PSA	37.3
MR	31.8438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.1111
PM7_Total_Energy_ev	-1462.02923
PM7_Electronic_Energy_ev	-6217.17953
PM7_Dipole_Debye	4.24242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.229
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	163.83
PM7_COSMO_Volue_cubic_ang	156.84
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	10.229
PM7_Energy_Gap_ev	9.671
PM7_Global_Hardness_ev	4.8355
PM7_Global_Softness_ev	0.20680384655154585
PM7_Chemical_Potential_ev	-5.3935
PM7_Electronigativity_ev	5.3935
PM7_Back_Donation_Energy_ev	-1.208875
PM7_Electrophilicity_ev	3.007945636438838
OPENEYE_Name	(~{E},4~{S})-4-hydroxyhex-2-enal
SMILES	C(=CC(CC)O)C=O
Canonical_SMILES	CC[C@@H](/C=C/C=O)O
InChI	1/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3
InChI_3D	1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/b4-3+/t6-/m0/s1
AuxInfo	1/0/N:4,5,1,2,3,6,7,8/rA:18cCCCCCCOOHHHHHHHHHH/rB:w1;s1;;s4;s2s5;d3;s6;s1;s2;s3;s4;s4;s4;s5;s5;s6;s8;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;-1.5,.866,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-1.299,-1.9821,0;
Duplicates	ChEBI180385_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180385_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180385_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180385_s0.sdf