CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI671 (161)

Formula C₁₃H₈

MW 164.21

InChIKey ACKWHAMNCLDPRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 7

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 4.84

logP 2.0648

PSA 0

MR 54.736

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.73752

PM7_Total_Energy_ev -1700.62227

PM7_Electronic_Energy_ev -8239.86162

PM7_Dipole_Debye 0.84213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 234.51

PM7_COSMO_Volue_cubic_ang 220.83

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.8353812214545027

OPENEYE_Name hepta-1,3,5-triynylbenzene

SMILES C(#CC#CC)C#Cc1ccccc1

Canonical_SMILES CC#CC#CC#Cc1ccccc1

InChI 1/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3

InChI_3D 1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3

AuxInfo 1/0/N:13,6,4,2,1,7,3,8,9,5,10,11,12/E:(8,9)(11,12)/rA:21nCCCCCCCCCCCCCHHHHHHHH/rB:t1;s1;s2;t3;t4;;d7;s7;s8;d9;s5d10s11;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:0,5.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;0,3.0104,0;0,8.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,9.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,9.0104,0;.5,9.0104,0;0,9.5104,0;

Duplicates ChEBI671

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI671.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI671.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI671.sdf

Formula	C₁₃H₈
MW	164.21
InChIKey	ACKWHAMNCLDPRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	7
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	4.84
logP	2.0648
PSA	0
MR	54.736
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.73752
PM7_Total_Energy_ev	-1700.62227
PM7_Electronic_Energy_ev	-8239.86162
PM7_Dipole_Debye	0.84213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	234.51
PM7_COSMO_Volue_cubic_ang	220.83
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.8353812214545027
OPENEYE_Name	hepta-1,3,5-triynylbenzene
SMILES	C(#CC#CC)C#Cc1ccccc1
Canonical_SMILES	CC#CC#CC#Cc1ccccc1
InChI	1/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3
InChI_3D	1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3
AuxInfo	1/0/N:13,6,4,2,1,7,3,8,9,5,10,11,12/E:(8,9)(11,12)/rA:21nCCCCCCCCCCCCCHHHHHHHH/rB:t1;s1;s2;t3;t4;;d7;s7;s8;d9;s5d10s11;s6;s7;s8;s9;s10;s11;s13;s13;s13;/rC:0,5.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;0,3.0104,0;0,8.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,9.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,9.0104,0;.5,9.0104,0;0,9.5104,0;
Duplicates	ChEBI671
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI671.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI671.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI671.sdf