CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33154 (10515)

Formula C₃₀H₁₈

MW 378.47

InChIKey PGXOVVAJURGPLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 7

Number_Bonds 54

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 9.94

logP 8.6058

PSA 0

MR 131.478

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.48539

PM7_Total_Energy_ev -3926.39559

PM7_Electronic_Energy_ev -33891.98483

PM7_Dipole_Debye 0.00176

PM7_Point_Group D3h

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 390.13

PM7_COSMO_Volue_cubic_ang 450.49

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 7.199

PM7_Global_Hardness_ev 3.5995

PM7_Global_Softness_ev 0.27781636338380333

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -0.899875

PM7_Electrophilicity_ev 3.1811376927351023

OPENEYE_Name trinaphthylene

SMILES c1ccc2cc3c(cc2c1)c4cc5ccccc5cc4c6c3cc7ccccc7c6

Canonical_SMILES c1ccc2c(c1)cc1c(c2)c2cc3ccccc3cc2c2c1cc1ccccc1c2

InChI 1/C30H18/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30/h1-18H

InChI_3D 1S/C30H18/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30/h1-18H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,11,10,12,13,15,14,17,16,18,19,21,20,23,22,24,25,27,26,29,28,30/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)(25,26,27,28,29,30)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s3;s2;s4;s5;s6;;;;;;;d7s13;d8s14;d9s15s19;d10s16s20;d11s17;d12s18s23;d13;d14s25;d15s25;d16s26;d17s27;d18s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;-.0014,-1.0069,0;6.0374,3.5528,0;6.9225,3.0601,0;6.111,-4.4986,0;6.9832,-3.9851,0;.8663,.5022,0;5.1752,3.0362,0;.8685,-1.5094,0;6.9343,2.0512,0;5.2357,-3.9988,0;6.9739,-2.9809,0;2.6014,.5084,0;4.3282,1.5214,0;2.6082,-1.5019,0;6.0771,.5334,0;4.356,-2.4971,0;6.094,-1.4821,0;1.7369,.0044,0;5.1892,2.0328,0;1.7377,-1.0018,0;6.0684,1.5376,0;5.2307,-2.9929,0;6.102,-2.4856,0;3.4726,.0128,0;4.3383,.5215,0;3.477,-.9968,0;5.2124,.0248,0;4.3522,-1.492,0;5.2234,-.9861,0;-.4331,.2499,0;-.4346,-1.2565,0;6.0294,4.0527,0;7.3521,3.316,0;6.1143,-4.9986,0;7.4184,-4.2312,0;.8648,1.0022,0;4.7385,3.2796,0;.8697,-2.0094,0;7.3702,1.8063,0;4.8039,-4.2509,0;7.4049,-2.7274,0;2.5987,1.0084,0;3.8924,1.7665,0;2.6095,-2.0019,0;6.5122,.287,0;3.9245,-2.7496,0;6.5253,-1.2291,0;

Duplicates ChEBI33154

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33154.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33154.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33154.sdf

Formula	C₃₀H₁₈
MW	378.47
InChIKey	PGXOVVAJURGPLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	7
Number_Bonds	54
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	9.94
logP	8.6058
PSA	0
MR	131.478
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.48539
PM7_Total_Energy_ev	-3926.39559
PM7_Electronic_Energy_ev	-33891.98483
PM7_Dipole_Debye	0.00176
PM7_Point_Group	D3h
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	390.13
PM7_COSMO_Volue_cubic_ang	450.49
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	7.199
PM7_Global_Hardness_ev	3.5995
PM7_Global_Softness_ev	0.27781636338380333
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-0.899875
PM7_Electrophilicity_ev	3.1811376927351023
OPENEYE_Name	trinaphthylene
SMILES	c1ccc2cc3c(cc2c1)c4cc5ccccc5cc4c6c3cc7ccccc7c6
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)c2cc3ccccc3cc2c2c1cc1ccccc1c2
InChI	1/C30H18/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30/h1-18H
InChI_3D	1S/C30H18/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30/h1-18H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,11,10,12,13,15,14,17,16,18,19,21,20,23,22,24,25,27,26,29,28,30/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)(25,26,27,28,29,30)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s3;s2;s4;s5;s6;;;;;;;d7s13;d8s14;d9s15s19;d10s16s20;d11s17;d12s18s23;d13;d14s25;d15s25;d16s26;d17s27;d18s28s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;-.0014,-1.0069,0;6.0374,3.5528,0;6.9225,3.0601,0;6.111,-4.4986,0;6.9832,-3.9851,0;.8663,.5022,0;5.1752,3.0362,0;.8685,-1.5094,0;6.9343,2.0512,0;5.2357,-3.9988,0;6.9739,-2.9809,0;2.6014,.5084,0;4.3282,1.5214,0;2.6082,-1.5019,0;6.0771,.5334,0;4.356,-2.4971,0;6.094,-1.4821,0;1.7369,.0044,0;5.1892,2.0328,0;1.7377,-1.0018,0;6.0684,1.5376,0;5.2307,-2.9929,0;6.102,-2.4856,0;3.4726,.0128,0;4.3383,.5215,0;3.477,-.9968,0;5.2124,.0248,0;4.3522,-1.492,0;5.2234,-.9861,0;-.4331,.2499,0;-.4346,-1.2565,0;6.0294,4.0527,0;7.3521,3.316,0;6.1143,-4.9986,0;7.4184,-4.2312,0;.8648,1.0022,0;4.7385,3.2796,0;.8697,-2.0094,0;7.3702,1.8063,0;4.8039,-4.2509,0;7.4049,-2.7274,0;2.5987,1.0084,0;3.8924,1.7665,0;2.6095,-2.0019,0;6.5122,.287,0;3.9245,-2.7496,0;6.5253,-1.2291,0;
Duplicates	ChEBI33154
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33154.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33154.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33154.sdf