CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33149 (10510)

Formula C₂₄H₁₆

MW 304.39

InChIKey KTQYWNARBMKMCX-LEYBOLSUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 44

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 8.66

logP 6.668

PSA 0

MR 101.744

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.34123

PM7_Total_Energy_ev -3162.94691

PM7_Electronic_Energy_ev -26116.87482

PM7_Dipole_Debye 0.00033

PM7_Point_Group D2d

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 313.17

PM7_COSMO_Volue_cubic_ang 373.18

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.779

PM7_Global_Hardness_ev 4.3895

PM7_Global_Softness_ev 0.22781637999772184

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -1.097375

PM7_Electrophilicity_ev 2.4108213065269393

OPENEYE_Name tetraphenylene

SMILES c1ccc-2c(c1)-c3ccccc3-c4ccccc4-c5c2cccc5

Canonical_SMILES c1ccc2c(c1)c1ccccc1c1c(c3c2cccc3)cccc1

InChI 1/C24H16/c1-2-10-18-17(9-1)19-11-3-4-13-21(19)23-15-7-8-16-24(23)22-14-6-5-12-20(18)22/h1-16H/b19-17-,20-18-,23-21-,24-22-

InChI_3D 1S/C24H16/c1-2-10-18-17(9-1)19-11-3-4-13-21(19)23-15-7-8-16-24(23)22-14-6-5-12-20(18)22/h1-16H

AuxInfo 1/0/N:6,5,8,7,2,1,4,3,14,13,16,10,15,9,12,11,22,21,24,18,23,17,20,19/E:(1,2,3,4,5,6,7,8)(9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)/rA:40nCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;d7;s1;s2;s3;s4;s5;s6;s7;s8;d9;d10s17;d11s17;d12s19;d13s18;d14s21;d15s20;d16s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;-1.0052,.0084,0;2.4564,2.4709,0;2.4512,3.4765,0;-3.4464,2.4534,0;-3.4516,3.4589,0;.0027,5.9214,0;-1.0029,5.9214,0;.5079,.8685,0;-1.5007,.8776,0;1.5873,1.9665,0;1.5771,3.9777,0;-2.5723,1.9523,0;-2.5825,3.9634,0;.5027,5.0499,0;-1.5085,5.0499,0;.0105,1.7453,0;-.9928,1.746,0;.7188,2.4621,0;.7136,3.4677,0;-1.7088,2.4621,0;-1.714,3.4677,0;.0027,4.1838,0;-1.0029,4.1838,0;.247,-.4347,0;-1.2582,-.4229,0;2.8903,2.2225,0;2.8832,3.7283,0;-3.8784,2.2016,0;-3.8856,3.7073,0;.2533,6.3541,0;-1.2524,6.3547,0;1.0079,.8652,0;-2.0007,.8804,0;1.5891,1.4665,0;1.5739,4.4777,0;-2.5691,1.4523,0;-2.5843,4.4634,0;1.0027,5.0492,0;-2.0085,5.0492,0;

Duplicates ChEBI33149

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33149.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33149.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33149.sdf

Formula	C₂₄H₁₆
MW	304.39
InChIKey	KTQYWNARBMKMCX-LEYBOLSUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	44
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	8.66
logP	6.668
PSA	0
MR	101.744
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.34123
PM7_Total_Energy_ev	-3162.94691
PM7_Electronic_Energy_ev	-26116.87482
PM7_Dipole_Debye	0.00033
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	313.17
PM7_COSMO_Volue_cubic_ang	373.18
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.779
PM7_Global_Hardness_ev	4.3895
PM7_Global_Softness_ev	0.22781637999772184
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-1.097375
PM7_Electrophilicity_ev	2.4108213065269393
OPENEYE_Name	tetraphenylene
SMILES	c1ccc-2c(c1)-c3ccccc3-c4ccccc4-c5c2cccc5
Canonical_SMILES	c1ccc2c(c1)c1ccccc1c1c(c3c2cccc3)cccc1
InChI	1/C24H16/c1-2-10-18-17(9-1)19-11-3-4-13-21(19)23-15-7-8-16-24(23)22-14-6-5-12-20(18)22/h1-16H/b19-17-,20-18-,23-21-,24-22-
InChI_3D	1S/C24H16/c1-2-10-18-17(9-1)19-11-3-4-13-21(19)23-15-7-8-16-24(23)22-14-6-5-12-20(18)22/h1-16H
AuxInfo	1/0/N:6,5,8,7,2,1,4,3,14,13,16,10,15,9,12,11,22,21,24,18,23,17,20,19/E:(1,2,3,4,5,6,7,8)(9,10,11,12,13,14,15,16)(17,18,19,20,21,22,23,24)/rA:40nCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;d7;s1;s2;s3;s4;s5;s6;s7;s8;d9;d10s17;d11s17;d12s19;d13s18;d14s21;d15s20;d16s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;-1.0052,.0084,0;2.4564,2.4709,0;2.4512,3.4765,0;-3.4464,2.4534,0;-3.4516,3.4589,0;.0027,5.9214,0;-1.0029,5.9214,0;.5079,.8685,0;-1.5007,.8776,0;1.5873,1.9665,0;1.5771,3.9777,0;-2.5723,1.9523,0;-2.5825,3.9634,0;.5027,5.0499,0;-1.5085,5.0499,0;.0105,1.7453,0;-.9928,1.746,0;.7188,2.4621,0;.7136,3.4677,0;-1.7088,2.4621,0;-1.714,3.4677,0;.0027,4.1838,0;-1.0029,4.1838,0;.247,-.4347,0;-1.2582,-.4229,0;2.8903,2.2225,0;2.8832,3.7283,0;-3.8784,2.2016,0;-3.8856,3.7073,0;.2533,6.3541,0;-1.2524,6.3547,0;1.0079,.8652,0;-2.0007,.8804,0;1.5891,1.4665,0;1.5739,4.4777,0;-2.5691,1.4523,0;-2.5843,4.4634,0;1.0027,5.0492,0;-2.0085,5.0492,0;
Duplicates	ChEBI33149
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33149.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33149.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33149.sdf