CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18554 (7044)

Formula C₆H₁₀O

MW 98.14

InChIKey MBDOYVRWFFCFHM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.5416

PSA 17.07

MR 30.682

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.18849

PM7_Total_Energy_ev -1166.79873

PM7_Electronic_Energy_ev -4842.86738

PM7_Dipole_Debye 4.1783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.074

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 154.27

PM7_COSMO_Volue_cubic_ang 144.34

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 10.074

PM7_Energy_Gap_ev 9.7

PM7_Global_Hardness_ev 4.85

PM7_Global_Softness_ev 0.20618556701030927

PM7_Chemical_Potential_ev -5.224

PM7_Electronigativity_ev 5.224

PM7_Back_Donation_Energy_ev -1.2125

PM7_Electrophilicity_ev 2.813420206185567

OPENEYE_Name (~{Z})-hex-2-enal

SMILES C(=CCCC)C=O

Canonical_SMILES CCC/C=CC=O

InChI 1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3

InChI_3D 1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4-

AuxInfo 1/0/N:4,6,5,2,1,3,7/rA:17nCCCCCCOHHHHHHHHHH/rB:w1;s1;;s2;s4s5;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-1.5,.866,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;

Duplicates ChEBI18554;ChEBI19591;ChEBI20030_t1;ChEBI23292_t1;ChEBI28913

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18554.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18554.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18554.sdf

Formula	C₆H₁₀O
MW	98.14
InChIKey	MBDOYVRWFFCFHM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.5416
PSA	17.07
MR	30.682
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.18849
PM7_Total_Energy_ev	-1166.79873
PM7_Electronic_Energy_ev	-4842.86738
PM7_Dipole_Debye	4.1783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.074
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	154.27
PM7_COSMO_Volue_cubic_ang	144.34
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	10.074
PM7_Energy_Gap_ev	9.7
PM7_Global_Hardness_ev	4.85
PM7_Global_Softness_ev	0.20618556701030927
PM7_Chemical_Potential_ev	-5.224
PM7_Electronigativity_ev	5.224
PM7_Back_Donation_Energy_ev	-1.2125
PM7_Electrophilicity_ev	2.813420206185567
OPENEYE_Name	(~{Z})-hex-2-enal
SMILES	C(=CCCC)C=O
Canonical_SMILES	CCC/C=CC=O
InChI	1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3
InChI_3D	1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4-
AuxInfo	1/0/N:4,6,5,2,1,3,7/rA:17nCCCCCCOHHHHHHHHHH/rB:w1;s1;;s2;s4s5;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-1.5,.866,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.567,-3.7141,0;1.433,-3.2141,0;1.25,-3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;
Duplicates	ChEBI18554;ChEBI19591;ChEBI20030_t1;ChEBI23292_t1;ChEBI28913
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18554.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18554.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18554.sdf