CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33081 (10487)

Formula C₁₂H₈

MW 152.2

InChIKey HXGDTGSAIMULJN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 3

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 0

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 4.2

logP 3.3236

PSA 0

MR 52.876

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.37302

PM7_Total_Energy_ev -1580.2197

PM7_Electronic_Energy_ev -8824.49181

PM7_Dipole_Debye 0.58784

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -1.329

PM7_COSMO_Area_square_ang 181.87

PM7_COSMO_Volue_cubic_ang 186.31

PM7_Electron_Affinity_ev 1.329

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -5.149

PM7_Electronigativity_ev 5.149

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 3.4701833769633508

OPENEYE_Name acenaphthylene

SMILES c1cc2cccc3c2c(c1)C=C3

Canonical_SMILES c1cc2cccc3c2c(c1)C=C3

InChI 1/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H

InChI_3D 1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,7,9,10,8/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:20nCCCCCCCCCCCCHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10d11;s1;s2;s3;s4;s5;s6;s11;s12;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5184,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4337,1.2576,0;3.9176,1.2517,0;.5254,2.8809,0;2.9839,2.8555,0;

Duplicates ChEBI33081

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33081.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33081.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33081.sdf

Formula	C₁₂H₈
MW	152.2
InChIKey	HXGDTGSAIMULJN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	3
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	0
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	4.2
logP	3.3236
PSA	0
MR	52.876
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.37302
PM7_Total_Energy_ev	-1580.2197
PM7_Electronic_Energy_ev	-8824.49181
PM7_Dipole_Debye	0.58784
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-1.329
PM7_COSMO_Area_square_ang	181.87
PM7_COSMO_Volue_cubic_ang	186.31
PM7_Electron_Affinity_ev	1.329
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-5.149
PM7_Electronigativity_ev	5.149
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	3.4701833769633508
OPENEYE_Name	acenaphthylene
SMILES	c1cc2cccc3c2c(c1)C=C3
Canonical_SMILES	c1cc2cccc3c2c(c1)C=C3
InChI	1/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H
InChI_3D	1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,7,9,10,8/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:20nCCCCCCCCCCCCHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10d11;s1;s2;s3;s4;s5;s6;s11;s12;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5184,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4337,1.2576,0;3.9176,1.2517,0;.5254,2.8809,0;2.9839,2.8555,0;
Duplicates	ChEBI33081
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33081.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33081.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33081.sdf