CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37821 (12168)

Formula C₆H₆

MW 78.11

InChIKey YFIBSNDOVCWPBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 6

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 1.42

logP 1.033

PSA 0

MR 27.28

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.71355

PM7_Total_Energy_ev -815.05406

PM7_Electronic_Energy_ev -2991.79973

PM7_Dipole_Debye 0.0012

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.825

PM7_LUMO_Energy_ev 1.395

PM7_COSMO_Area_square_ang 138.88

PM7_COSMO_Volue_cubic_ang 123.53

PM7_Electron_Affinity_ev -1.395

PM7_Ionization_Energy_ev 10.825

PM7_Energy_Gap_ev 12.22

PM7_Global_Hardness_ev 6.11

PM7_Global_Softness_ev 0.16366612111292964

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.5275

PM7_Electrophilicity_ev 1.8192491816693945

OPENEYE_Name hexa-1,5-diyne

SMILES C#CCCC#C

Canonical_SMILES C#CCCC#C

InChI 1/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2

InChI_3D 1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:12nCCCCCCHHHHHH/rB:;t1;t2;s3;s4s5;s1;s2;s5;s5;s6;s6;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;-.5,0,0;5.5,0,0;2,.5,0;2,-.5,0;3,-.5,0;3,.5,0;

Duplicates ChEBI37821

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37821.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37821.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37821.sdf

Formula	C₆H₆
MW	78.11
InChIKey	YFIBSNDOVCWPBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	6
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	1.42
logP	1.033
PSA	0
MR	27.28
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.71355
PM7_Total_Energy_ev	-815.05406
PM7_Electronic_Energy_ev	-2991.79973
PM7_Dipole_Debye	0.0012
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.825
PM7_LUMO_Energy_ev	1.395
PM7_COSMO_Area_square_ang	138.88
PM7_COSMO_Volue_cubic_ang	123.53
PM7_Electron_Affinity_ev	-1.395
PM7_Ionization_Energy_ev	10.825
PM7_Energy_Gap_ev	12.22
PM7_Global_Hardness_ev	6.11
PM7_Global_Softness_ev	0.16366612111292964
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.5275
PM7_Electrophilicity_ev	1.8192491816693945
OPENEYE_Name	hexa-1,5-diyne
SMILES	C#CCCC#C
Canonical_SMILES	C#CCCC#C
InChI	1/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2
InChI_3D	1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:12nCCCCCCHHHHHH/rB:;t1;t2;s3;s4s5;s1;s2;s5;s5;s6;s6;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;-.5,0,0;5.5,0,0;2,.5,0;2,-.5,0;3,-.5,0;3,.5,0;
Duplicates	ChEBI37821
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37821.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37821.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37821.sdf