CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183652 (98441)

Formula C₈H₁₄

MW 110.2

InChIKey XWJBRBSPAODJER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 2.9188

PSA 0

MR 39.622

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.68958

PM7_Total_Energy_ev -1170.96689

PM7_Electronic_Energy_ev -5753.95892

PM7_Dipole_Debye 0.00124

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -10.087

PM7_LUMO_Energy_ev 1.042

PM7_COSMO_Area_square_ang 187.46

PM7_COSMO_Volue_cubic_ang 179.44

PM7_Electron_Affinity_ev -1.042

PM7_Ionization_Energy_ev 10.087

PM7_Energy_Gap_ev 11.129

PM7_Global_Hardness_ev 5.5645

PM7_Global_Softness_ev 0.1797106658280169

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -1.391125

PM7_Electrophilicity_ev 1.8378116856860454

OPENEYE_Name octa-1,7-diene

SMILES C=CCCCCC=C

Canonical_SMILES C=CCCCCC=C

InChI 1/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2

InChI_3D 1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:22nCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;4.5,4.3301,0;1,0,0;3.5,4.3301,0;1.5,.866,0;3,3.4641,0;2,1.7321,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;4.75,3.8971,0;4.75,4.7631,0;1.25,-.433,0;3.25,4.7631,0;1.067,1.116,0;1.933,.616,0;3.433,3.2141,0;2.567,3.7141,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;

Duplicates ChEBI183652

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183652.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183652.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183652.sdf

Formula	C₈H₁₄
MW	110.2
InChIKey	XWJBRBSPAODJER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	2.9188
PSA	0
MR	39.622
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.68958
PM7_Total_Energy_ev	-1170.96689
PM7_Electronic_Energy_ev	-5753.95892
PM7_Dipole_Debye	0.00124
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-10.087
PM7_LUMO_Energy_ev	1.042
PM7_COSMO_Area_square_ang	187.46
PM7_COSMO_Volue_cubic_ang	179.44
PM7_Electron_Affinity_ev	-1.042
PM7_Ionization_Energy_ev	10.087
PM7_Energy_Gap_ev	11.129
PM7_Global_Hardness_ev	5.5645
PM7_Global_Softness_ev	0.1797106658280169
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-1.391125
PM7_Electrophilicity_ev	1.8378116856860454
OPENEYE_Name	octa-1,7-diene
SMILES	C=CCCCCC=C
Canonical_SMILES	C=CCCCCC=C
InChI	1/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2
InChI_3D	1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:22nCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;4.5,4.3301,0;1,0,0;3.5,4.3301,0;1.5,.866,0;3,3.4641,0;2,1.7321,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;4.75,3.8971,0;4.75,4.7631,0;1.25,-.433,0;3.25,4.7631,0;1.067,1.116,0;1.933,.616,0;3.433,3.2141,0;2.567,3.7141,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;
Duplicates	ChEBI183652
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183652.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183652.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183652.sdf