CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9699 (4463)

Formula C₁₃H₆

MW 162.19

InChIKey KKBHBCOJHHCOCL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 13

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 1

XLogP3 0

XLogP 5.6

logP 1.2093

PSA 0

MR 54.941

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 281.51696

PM7_Total_Energy_ev -1670.61275

PM7_Electronic_Energy_ev -7158.76173

PM7_Dipole_Debye 0.97887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 250.73

PM7_COSMO_Volue_cubic_ang 225.28

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 3.1160718404470336

OPENEYE_Name tridec-1-en-3,5,7,9,11-pentayne

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

Canonical_SMILES C=CC#CC#CC#CC#CC#CC

InChI 1/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3

InChI_3D 1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3

AuxInfo 1/0/N:11,13,12,10,9,8,7,6,5,4,3,2,1/rA:19nCCCCCCCCCCCCCHHHHHH/rB:t1;s1;s2;t3;t4;s5;s6;t7;t8;;s9d11;s10;s11;s11;s12;s13;s13;s13;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;-5.5,.866,0;-5,0,0;6,0,0;-5.25,1.299,0;-6,.866,0;-5.25,-.433,0;6,-.5,0;6,.5,0;6.5,0,0;

Duplicates ChEBI9699

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9699.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9699.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9699.sdf

Formula	C₁₃H₆
MW	162.19
InChIKey	KKBHBCOJHHCOCL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	13
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	1
XLogP3	0
XLogP	5.6
logP	1.2093
PSA	0
MR	54.941
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	281.51696
PM7_Total_Energy_ev	-1670.61275
PM7_Electronic_Energy_ev	-7158.76173
PM7_Dipole_Debye	0.97887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	250.73
PM7_COSMO_Volue_cubic_ang	225.28
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	3.1160718404470336
OPENEYE_Name	tridec-1-en-3,5,7,9,11-pentayne
SMILES	C(#CC#CC#CC)C#CC#CC=C
Canonical_SMILES	C=CC#CC#CC#CC#CC#CC
InChI	1/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3
InChI_3D	1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3
AuxInfo	1/0/N:11,13,12,10,9,8,7,6,5,4,3,2,1/rA:19nCCCCCCCCCCCCCHHHHHH/rB:t1;s1;s2;t3;t4;s5;s6;t7;t8;;s9d11;s10;s11;s11;s12;s13;s13;s13;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;-5.5,.866,0;-5,0,0;6,0,0;-5.25,1.299,0;-6,.866,0;-5.25,-.433,0;6,-.5,0;6,.5,0;6.5,0,0;
Duplicates	ChEBI9699
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9699.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9699.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9699.sdf