CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33148 (10509)

Formula C₂₂H₁₄

MW 278.35

InChIKey SLIUAWYAILUBJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 40

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 7.39

logP 6.2994

PSA 0

MR 96.466

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.96714

PM7_Total_Energy_ev -2889.49116

PM7_Electronic_Energy_ev -20981.14264

PM7_Dipole_Debye 0.00116

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -7.454

PM7_LUMO_Energy_ev -2.054

PM7_COSMO_Area_square_ang 302.73

PM7_COSMO_Volue_cubic_ang 336.77

PM7_Electron_Affinity_ev 2.054

PM7_Ionization_Energy_ev 7.454

PM7_Energy_Gap_ev 5.4

PM7_Global_Hardness_ev 2.7

PM7_Global_Softness_ev 0.37037037037037035

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -0.675

PM7_Electrophilicity_ev 4.18528074074074

OPENEYE_Name pentacene

SMILES c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1

Canonical_SMILES c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1

InChI 1/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H

InChI_3D 1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H

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:36nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;;;;;d5s9;d6s10s15;s7d11;s8d12s17;d9s13;d10s14s19;s11d13;s12d14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;0,1.0056,0;8.6985,-.0191,0;8.7036,.991,0;.8679,-.4978,0;.8679,1.5134,0;7.8204,-.5171,0;7.8306,1.5033,0;2.6037,-.4989,0;2.6012,1.5123,0;6.0765,-.5057,0;6.0865,1.5111,0;4.3422,-.5012,0;4.3414,1.5149,0;1.7371,0,0;1.7357,1.0056,0;6.953,-.0104,0;6.958,.9998,0;3.4738,-.0003,0;3.4734,1.0078,0;5.2104,0,0;5.2154,1.0084,0;-.4327,-.2506,0;-.4337,1.2543,0;9.1299,-.2719,0;9.1381,1.2384,0;.8677,-.9978,0;.8679,2.0134,0;7.8172,-1.0171,0;7.8324,2.0033,0;2.6032,-.9989,0;2.5999,2.0123,0;6.073,-1.0057,0;6.0883,2.0111,0;4.3423,-1.0012,0;4.3405,2.0149,0;

Duplicates ChEBI33148

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33148.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33148.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33148.sdf

Formula	C₂₂H₁₄
MW	278.35
InChIKey	SLIUAWYAILUBJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	40
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	7.39
logP	6.2994
PSA	0
MR	96.466
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.96714
PM7_Total_Energy_ev	-2889.49116
PM7_Electronic_Energy_ev	-20981.14264
PM7_Dipole_Debye	0.00116
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-7.454
PM7_LUMO_Energy_ev	-2.054
PM7_COSMO_Area_square_ang	302.73
PM7_COSMO_Volue_cubic_ang	336.77
PM7_Electron_Affinity_ev	2.054
PM7_Ionization_Energy_ev	7.454
PM7_Energy_Gap_ev	5.4
PM7_Global_Hardness_ev	2.7
PM7_Global_Softness_ev	0.37037037037037035
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-0.675
PM7_Electrophilicity_ev	4.18528074074074
OPENEYE_Name	pentacene
SMILES	c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1
InChI	1/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H
InChI_3D	1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H
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:36nCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;;;;;;;d5s9;d6s10s15;s7d11;s8d12s17;d9s13;d10s14s19;s11d13;s12d14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;0,1.0056,0;8.6985,-.0191,0;8.7036,.991,0;.8679,-.4978,0;.8679,1.5134,0;7.8204,-.5171,0;7.8306,1.5033,0;2.6037,-.4989,0;2.6012,1.5123,0;6.0765,-.5057,0;6.0865,1.5111,0;4.3422,-.5012,0;4.3414,1.5149,0;1.7371,0,0;1.7357,1.0056,0;6.953,-.0104,0;6.958,.9998,0;3.4738,-.0003,0;3.4734,1.0078,0;5.2104,0,0;5.2154,1.0084,0;-.4327,-.2506,0;-.4337,1.2543,0;9.1299,-.2719,0;9.1381,1.2384,0;.8677,-.9978,0;.8679,2.0134,0;7.8172,-1.0171,0;7.8324,2.0033,0;2.6032,-.9989,0;2.5999,2.0123,0;6.073,-1.0057,0;6.0883,2.0111,0;4.3423,-1.0012,0;4.3405,2.0149,0;
Duplicates	ChEBI33148
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33148.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33148.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33148.sdf