CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191436 (105245)

Formula C₈H₁₂O

MW 124.18

InChIKey LWRKMRFJEUFXIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 6

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 2.1

logP 2.0978

PSA 17.07

MR 39.822

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.38851

PM7_Total_Energy_ev -1439.51701

PM7_Electronic_Energy_ev -6620.57397

PM7_Dipole_Debye 3.403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 190.64

PM7_COSMO_Volue_cubic_ang 179.24

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.8632987316421894

OPENEYE_Name (3~{E},5~{E})-octa-3,5-dien-2-one

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

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

InChI 1/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3

InChI_3D 1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+

AuxInfo 1/0/N:7,6,8,4,3,1,2,5,9/rA:21nCCCCCCCCOHHHHHHHHHHHH/rB:w1;s1;w3;s2;s5;;s4s7;d5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;-1,3.4641,0;-.5,2.5981,0;-2,0,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;-.933,2.3481,0;-.067,2.8481,0;

Duplicates ChEBI191436

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191436.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191436.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191436.sdf

Formula	C₈H₁₂O
MW	124.18
InChIKey	LWRKMRFJEUFXIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	6
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	2.1
logP	2.0978
PSA	17.07
MR	39.822
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.38851
PM7_Total_Energy_ev	-1439.51701
PM7_Electronic_Energy_ev	-6620.57397
PM7_Dipole_Debye	3.403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	190.64
PM7_COSMO_Volue_cubic_ang	179.24
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.8632987316421894
OPENEYE_Name	(3~{E},5~{E})-octa-3,5-dien-2-one
SMILES	C(=CC(=O)C)C=CCC
Canonical_SMILES	CC/C=C/C=C/C(=O)C
InChI	1/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3
InChI_3D	1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
AuxInfo	1/0/N:7,6,8,4,3,1,2,5,9/rA:21nCCCCCCCCOHHHHHHHHHHHH/rB:w1;s1;w3;s2;s5;;s4s7;d5;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;-1,3.4641,0;-.5,2.5981,0;-2,0,0;.5,0,0;-.25,-1.299,0;-1,.866,0;.5,1.7321,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-2.25,-2.1651,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;-.933,2.3481,0;-.067,2.8481,0;
Duplicates	ChEBI191436
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191436.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191436.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191436.sdf