CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32600 (10353)

Formula C₁₈H₁₂

MW 228.29

InChIKey IFLREYGFSNHWGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 33

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 6.12

logP 5.1462

PSA 0

MR 78.96

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.90279

PM7_Total_Energy_ev -2371.60202

PM7_Electronic_Energy_ev -15815.29217

PM7_Dipole_Debye 0.00067

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -7.711

PM7_LUMO_Energy_ev -1.766

PM7_COSMO_Area_square_ang 256.98

PM7_COSMO_Volue_cubic_ang 279.22

PM7_Electron_Affinity_ev 1.766

PM7_Ionization_Energy_ev 7.711

PM7_Energy_Gap_ev 5.945

PM7_Global_Hardness_ev 2.9725

PM7_Global_Softness_ev 0.33641715727502103

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -0.743125

PM7_Electrophilicity_ev 3.7768515138772076

OPENEYE_Name tetracene

SMILES c1ccc2cc3cc4ccccc4cc3cc2c1

Canonical_SMILES c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2

InChI 1/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H

InChI_3D 1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/rA:30nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;;;d5s9;d6s10s13;s7d11;s8d12s15;d9s11;d10s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;0,1.0056,0;6.9531,-.0086,0;6.958,.9998,0;.8679,-.4978,0;.8679,1.5134,0;6.0765,-.5057,0;6.0865,1.5111,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3422,-.5012,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;5.2104,0,0;5.2154,1.0084,0;3.4738,-.0002,0;3.4735,1.0078,0;-.4327,-.2506,0;-.4337,1.2543,0;7.3845,-.2613,0;7.3925,1.2472,0;.8677,-.9978,0;.8679,2.0134,0;6.0733,-1.0057,0;6.0883,2.0111,0;2.6033,-.9989,0;2.5999,2.0123,0;4.3423,-1.0012,0;4.3406,2.0149,0;

Duplicates ChEBI32600

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32600.sdf

Formula	C₁₈H₁₂
MW	228.29
InChIKey	IFLREYGFSNHWGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	33
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	6.12
logP	5.1462
PSA	0
MR	78.96
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.90279
PM7_Total_Energy_ev	-2371.60202
PM7_Electronic_Energy_ev	-15815.29217
PM7_Dipole_Debye	0.00067
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-7.711
PM7_LUMO_Energy_ev	-1.766
PM7_COSMO_Area_square_ang	256.98
PM7_COSMO_Volue_cubic_ang	279.22
PM7_Electron_Affinity_ev	1.766
PM7_Ionization_Energy_ev	7.711
PM7_Energy_Gap_ev	5.945
PM7_Global_Hardness_ev	2.9725
PM7_Global_Softness_ev	0.33641715727502103
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-0.743125
PM7_Electrophilicity_ev	3.7768515138772076
OPENEYE_Name	tetracene
SMILES	c1ccc2cc3cc4ccccc4cc3cc2c1
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2
InChI	1/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H
InChI_3D	1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/rA:30nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;;;d5s9;d6s10s13;s7d11;s8d12s15;d9s11;d10s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;0,1.0056,0;6.9531,-.0086,0;6.958,.9998,0;.8679,-.4978,0;.8679,1.5134,0;6.0765,-.5057,0;6.0865,1.5111,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3422,-.5012,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;5.2104,0,0;5.2154,1.0084,0;3.4738,-.0002,0;3.4735,1.0078,0;-.4327,-.2506,0;-.4337,1.2543,0;7.3845,-.2613,0;7.3925,1.2472,0;.8677,-.9978,0;.8679,2.0134,0;6.0733,-1.0057,0;6.0883,2.0111,0;2.6033,-.9989,0;2.5999,2.0123,0;4.3423,-1.0012,0;4.3406,2.0149,0;
Duplicates	ChEBI32600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32600.sdf