CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187295 (101728)

Formula C₉H₁₆

MW 124.23

InChIKey HQTKNGJJNNTBLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 3

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 3.52

logP 3.1648

PSA 0

MR 44.429

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.49483

PM7_Total_Energy_ev -1321.53471

PM7_Electronic_Energy_ev -7017.28658

PM7_Dipole_Debye 0.65306

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev 0.44

PM7_COSMO_Area_square_ang 202.09

PM7_COSMO_Volue_cubic_ang 197.38

PM7_Electron_Affinity_ev -0.44

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev -4.096

PM7_Electronigativity_ev 4.096

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 1.8493403880070547

OPENEYE_Name (4~{E})-2,6-dimethylhepta-2,4-diene

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

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

InChI 1/C9H16/c1-8(2)6-5-7-9(3)4/h5-8H,1-4H3

InChI_3D 1S/C9H16/c1-8(2)6-5-7-9(3)4/h5-8H,1-4H3/b6-5+

AuxInfo 1/0/N:7,8,5,6,1,3,2,9,4/E:(1,2)(3,4)/rA:25nCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;w1;d2;s4;s4;;;s3s7s8;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;-1.5,-.134,0;-1.5,1.866,0;-1.5,.866,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.067,-2.8481,0;-.933,-2.3481,0;-.75,-3.0311,0;1,-1.2321,0;1,-2.2321,0;1.5,-1.7321,0;-1,-.134,0;-2,-.134,0;-1.5,-.634,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;-2,.866,0;

Duplicates ChEBI187295

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187295.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187295.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187295.sdf

Formula	C₉H₁₆
MW	124.23
InChIKey	HQTKNGJJNNTBLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	3
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	3.52
logP	3.1648
PSA	0
MR	44.429
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.49483
PM7_Total_Energy_ev	-1321.53471
PM7_Electronic_Energy_ev	-7017.28658
PM7_Dipole_Debye	0.65306
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	0.44
PM7_COSMO_Area_square_ang	202.09
PM7_COSMO_Volue_cubic_ang	197.38
PM7_Electron_Affinity_ev	-0.44
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	-4.096
PM7_Electronigativity_ev	4.096
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	1.8493403880070547
OPENEYE_Name	(4~{E})-2,6-dimethylhepta-2,4-diene
SMILES	C(=CC(C)C)C=C(C)C
Canonical_SMILES	CC(/C=C/C=C(C)C)C
InChI	1/C9H16/c1-8(2)6-5-7-9(3)4/h5-8H,1-4H3
InChI_3D	1S/C9H16/c1-8(2)6-5-7-9(3)4/h5-8H,1-4H3/b6-5+
AuxInfo	1/0/N:7,8,5,6,1,3,2,9,4/E:(1,2)(3,4)/rA:25nCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;w1;d2;s4;s4;;;s3s7s8;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;-1.5,-.134,0;-1.5,1.866,0;-1.5,.866,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.067,-2.8481,0;-.933,-2.3481,0;-.75,-3.0311,0;1,-1.2321,0;1,-2.2321,0;1.5,-1.7321,0;-1,-.134,0;-2,-.134,0;-1.5,-.634,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;-2,.866,0;
Duplicates	ChEBI187295
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187295.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187295.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187295.sdf