CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20030_t0 (7193)

Formula C₆H₁₀O

MW 98.14

InChIKey GXANMBISFKBPEX-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 1.25

logP 1.5416

PSA 17.07

MR 30.682

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.84421

PM7_Total_Energy_ev -1166.83041

PM7_Electronic_Energy_ev -4839.54738

PM7_Dipole_Debye 2.86885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.716

PM7_LUMO_Energy_ev 0.598

PM7_COSMO_Area_square_ang 155.81

PM7_COSMO_Volue_cubic_ang 143.46

PM7_Electron_Affinity_ev -0.598

PM7_Ionization_Energy_ev 9.716

PM7_Energy_Gap_ev 10.314

PM7_Global_Hardness_ev 5.157

PM7_Global_Softness_ev 0.19391118867558657

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.28925

PM7_Electrophilicity_ev 2.015171708357572

OPENEYE_Name (~{E})-hex-3-enal

SMILES C(=CCC)CC=O

Canonical_SMILES CC/C=C/CC=O

InChI 1/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3

InChI_3D 1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+

AuxInfo 1/0/N:4,6,2,1,5,3,7/rA:17nCCCCCCOHHHHHHHHHH/rB:w1;;;s1s3;s2s4;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-.5,2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;

Duplicates ChEBI20030_t0;ChEBI23292_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20030_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20030_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20030_t0.sdf

Formula	C₆H₁₀O
MW	98.14
InChIKey	GXANMBISFKBPEX-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	1.25
logP	1.5416
PSA	17.07
MR	30.682
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.84421
PM7_Total_Energy_ev	-1166.83041
PM7_Electronic_Energy_ev	-4839.54738
PM7_Dipole_Debye	2.86885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.716
PM7_LUMO_Energy_ev	0.598
PM7_COSMO_Area_square_ang	155.81
PM7_COSMO_Volue_cubic_ang	143.46
PM7_Electron_Affinity_ev	-0.598
PM7_Ionization_Energy_ev	9.716
PM7_Energy_Gap_ev	10.314
PM7_Global_Hardness_ev	5.157
PM7_Global_Softness_ev	0.19391118867558657
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.28925
PM7_Electrophilicity_ev	2.015171708357572
OPENEYE_Name	(~{E})-hex-3-enal
SMILES	C(=CCC)CC=O
Canonical_SMILES	CC/C=C/CC=O
InChI	1/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3
InChI_3D	1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+
AuxInfo	1/0/N:4,6,2,1,5,3,7/rA:17nCCCCCCOHHHHHHHHHH/rB:w1;;;s1s3;s2s4;d3;s1;s2;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-.5,2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;
Duplicates	ChEBI20030_t0;ChEBI23292_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20030_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20030_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20030_t0.sdf