CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37823 (12170)

Formula C₁₀H₁₄

MW 134.22

InChIKey ILVDYAGPHFWNQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 10

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 3.39

logP 2.5934

PSA 0

MR 46.508

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.14225

PM7_Total_Energy_ev -1414.92442

PM7_Electronic_Energy_ev -7199.56291

PM7_Dipole_Debye 0.00052

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.793

PM7_LUMO_Energy_ev 1.683

PM7_COSMO_Area_square_ang 219.2

PM7_COSMO_Volue_cubic_ang 211.91

PM7_Electron_Affinity_ev -1.683

PM7_Ionization_Energy_ev 10.793

PM7_Energy_Gap_ev 12.476

PM7_Global_Hardness_ev 6.238

PM7_Global_Softness_ev 0.1603077909586406

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -1.5595

PM7_Electrophilicity_ev 1.6630350272523244

OPENEYE_Name deca-1,9-diyne

SMILES C#CCCCCCCC#C

Canonical_SMILES C#CCCCCCCC#C

InChI 1/C10H14/c1-3-5-7-9-10-8-6-4-2/h1-2H,5-10H2

InChI_3D 1S/C10H14/c1-3-5-7-9-10-8-6-4-2/h1-2H,5-10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:;t1;t2;s3;s4;s5;s6;s7;s8s9;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;9,0,0;1,0,0;8,0,0;2,0,0;7,0,0;3,0,0;6,0,0;4,0,0;5,0,0;-.5,0,0;9.5,0,0;2,.5,0;2,-.5,0;7,-.5,0;7,.5,0;3,.5,0;3,-.5,0;6,-.5,0;6,.5,0;4,.5,0;4,-.5,0;5,-.5,0;5,.5,0;

Duplicates ChEBI37823

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37823.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37823.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37823.sdf

Formula	C₁₀H₁₄
MW	134.22
InChIKey	ILVDYAGPHFWNQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	10
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	3.39
logP	2.5934
PSA	0
MR	46.508
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.14225
PM7_Total_Energy_ev	-1414.92442
PM7_Electronic_Energy_ev	-7199.56291
PM7_Dipole_Debye	0.00052
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.793
PM7_LUMO_Energy_ev	1.683
PM7_COSMO_Area_square_ang	219.2
PM7_COSMO_Volue_cubic_ang	211.91
PM7_Electron_Affinity_ev	-1.683
PM7_Ionization_Energy_ev	10.793
PM7_Energy_Gap_ev	12.476
PM7_Global_Hardness_ev	6.238
PM7_Global_Softness_ev	0.1603077909586406
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-1.5595
PM7_Electrophilicity_ev	1.6630350272523244
OPENEYE_Name	deca-1,9-diyne
SMILES	C#CCCCCCCC#C
Canonical_SMILES	C#CCCCCCCC#C
InChI	1/C10H14/c1-3-5-7-9-10-8-6-4-2/h1-2H,5-10H2
InChI_3D	1S/C10H14/c1-3-5-7-9-10-8-6-4-2/h1-2H,5-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:;t1;t2;s3;s4;s5;s6;s7;s8s9;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;9,0,0;1,0,0;8,0,0;2,0,0;7,0,0;3,0,0;6,0,0;4,0,0;5,0,0;-.5,0,0;9.5,0,0;2,.5,0;2,-.5,0;7,-.5,0;7,.5,0;3,.5,0;3,-.5,0;6,-.5,0;6,.5,0;4,.5,0;4,-.5,0;5,-.5,0;5,.5,0;
Duplicates	ChEBI37823
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37823.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37823.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37823.sdf