CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34568 (11073)

Formula C₂₂H₁₂

MW 276.34

InChIKey GYFAGKUZYNFMBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 6

Number_Bonds 39

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 1

XLogP3 0

XLogP 7.05

logP 6.3282

PSA 0

MR 96.344

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.83064

PM7_Total_Energy_ev -2863.83875

PM7_Electronic_Energy_ev -21906.50376

PM7_Dipole_Debye 0.04008

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -7.992

PM7_LUMO_Energy_ev -1.45

PM7_COSMO_Area_square_ang 276.31

PM7_COSMO_Volue_cubic_ang 320.02

PM7_Electron_Affinity_ev 1.45

PM7_Ionization_Energy_ev 7.992

PM7_Energy_Gap_ev 6.542

PM7_Global_Hardness_ev 3.271

PM7_Global_Softness_ev 0.3057169061449098

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -0.81775

PM7_Electrophilicity_ev 3.4068848975848365

OPENEYE_Name hexacyclo[12.8.0.0^{2,11}.0^{3,8}.0^{4,21}.0^{17,22}]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

SMILES c1cc2ccc3ccc4ccc5cccc6c5c4c3c2c6c1

Canonical_SMILES c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2

InChI 1/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H

InChI_3D 1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:34nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;;d11;s3s7;s4s8;s9s11;s10s12;d5;d6s17;d13s17;d14s18;d15s19;d16s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;3.5267,-2.0041,0;-.0078,1.0323,0;4.4058,-1.4984,0;.8913,-.505,0;2.6426,-1.4911,0;.8783,2.5685,0;5.296,.0271,0;1.7596,3.0827,0;5.2944,1.043,0;3.5307,3.0808,0;4.4131,2.5755,0;.8807,1.5497,0;4.4097,-.4858,0;2.6522,2.572,0;4.416,1.5508,0;1.7741,.0116,0;2.6487,-.4732,0;1.7674,1.0367,0;3.5316,.0296,0;2.6502,1.5512,0;3.5307,1.0443,0;-.431,-.2534,0;3.5258,-2.5041,0;-.4422,1.2799,0;4.8381,-1.7496,0;.8948,-1.005,0;2.2086,-1.7393,0;.4444,2.817,0;5.7293,-.2223,0;1.7575,3.5827,0;5.7273,1.2932,0;3.5295,3.5808,0;4.8453,2.8269,0;

Duplicates ChEBI34568

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34568.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34568.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34568.sdf

Formula	C₂₂H₁₂
MW	276.34
InChIKey	GYFAGKUZYNFMBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	6
Number_Bonds	39
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	1
XLogP3	0
XLogP	7.05
logP	6.3282
PSA	0
MR	96.344
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.83064
PM7_Total_Energy_ev	-2863.83875
PM7_Electronic_Energy_ev	-21906.50376
PM7_Dipole_Debye	0.04008
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-7.992
PM7_LUMO_Energy_ev	-1.45
PM7_COSMO_Area_square_ang	276.31
PM7_COSMO_Volue_cubic_ang	320.02
PM7_Electron_Affinity_ev	1.45
PM7_Ionization_Energy_ev	7.992
PM7_Energy_Gap_ev	6.542
PM7_Global_Hardness_ev	3.271
PM7_Global_Softness_ev	0.3057169061449098
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-0.81775
PM7_Electrophilicity_ev	3.4068848975848365
OPENEYE_Name	hexacyclo[12.8.0.0^{2,11}.0^{3,8}.0^{4,21}.0^{17,22}]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
SMILES	c1cc2ccc3ccc4ccc5cccc6c5c4c3c2c6c1
Canonical_SMILES	c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2
InChI	1/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H
InChI_3D	1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:34nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;;d11;s3s7;s4s8;s9s11;s10s12;d5;d6s17;d13s17;d14s18;d15s19;d16s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;3.5267,-2.0041,0;-.0078,1.0323,0;4.4058,-1.4984,0;.8913,-.505,0;2.6426,-1.4911,0;.8783,2.5685,0;5.296,.0271,0;1.7596,3.0827,0;5.2944,1.043,0;3.5307,3.0808,0;4.4131,2.5755,0;.8807,1.5497,0;4.4097,-.4858,0;2.6522,2.572,0;4.416,1.5508,0;1.7741,.0116,0;2.6487,-.4732,0;1.7674,1.0367,0;3.5316,.0296,0;2.6502,1.5512,0;3.5307,1.0443,0;-.431,-.2534,0;3.5258,-2.5041,0;-.4422,1.2799,0;4.8381,-1.7496,0;.8948,-1.005,0;2.2086,-1.7393,0;.4444,2.817,0;5.7293,-.2223,0;1.7575,3.5827,0;5.7273,1.2932,0;3.5295,3.5808,0;4.8453,2.8269,0;
Duplicates	ChEBI34568
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34568.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34568.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34568.sdf