CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33095 (10496)

Formula C₂₆H₁₄

MW 326.4

InChIKey FMKFBRKHHLWKDB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 7

Number_Bonds 46

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 8.33

logP 7.4814

PSA 0

MR 113.85

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.73925

PM7_Total_Energy_ev -3380.39202

PM7_Electronic_Energy_ev -27674.64145

PM7_Dipole_Debye 0.00053

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.042

PM7_LUMO_Energy_ev -2.055

PM7_COSMO_Area_square_ang 327.14

PM7_COSMO_Volue_cubic_ang 380.27

PM7_Electron_Affinity_ev 2.055

PM7_Ionization_Energy_ev 8.042

PM7_Energy_Gap_ev 5.987

PM7_Global_Hardness_ev 2.9935

PM7_Global_Softness_ev 0.3340571237681644

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -0.748375

PM7_Electrophilicity_ev 4.257115792550526

OPENEYE_Name rubicene

SMILES c1ccc2c(c1)c3cccc4c3c2c5cccc6c5c4c7c6cccc7

Canonical_SMILES c1cc2c3c(c1)c1ccccc1c3c1c3c2c2ccccc2c3ccc1

InChI 1/C26H14/c1-3-9-17-15(7-1)19-11-5-13-22-24-18-10-4-2-8-16(18)20-12-6-14-21(26(20)24)23(17)25(19)22/h1-14H

InChI_3D 1S/C26H14/c1-3-9-17-15(7-1)19-11-5-13-22-24-18-10-4-2-8-16(18)20-12-6-14-21(26(20)24)23(17)25(19)22/h1-14H

AuxInfo 1/0/N:1,2,3,4,6,5,9,10,11,12,14,13,8,7,21,22,23,24,20,19,15,16,25,26,18,17/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)/rA:40nCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;s1;s2;s3;s4;s5;s6;s7;s8;d15;s16;d13s17;d14s18;d9s20;d10s19;d11s21;d12s22;s15d18s23;d16s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;8.7853,1.0539,0;.0015,1.0261,0;8.7934,.0445,0;5.2935,3.0643,0;3.563,-2.0399,0;4.4182,2.5498,0;4.4518,-1.5177,0;.8865,-.512,0;7.9136,1.5472,0;.8843,1.5381,0;7.9249,-.4617,0;6.1832,2.5591,0;2.6718,-1.5302,0;4.4237,1.536,0;4.4378,-.4963,0;5.3078,1.0284,0;3.5555,.0105,0;6.1726,1.5454,0;2.6676,-.5056,0;1.7757,.0032,0;7.0508,1.0416,0;1.7715,1.0306,0;7.0539,.0361,0;3.5499,1.0224,0;5.3155,.0188,0;-.4332,-.2497,0;9.2162,1.3075,0;-.4316,1.276,0;9.2279,-.2029,0;5.2898,3.5643,0;3.5659,-2.5399,0;3.9835,2.7969,0;4.8875,-1.7631,0;.8868,-1.012,0;7.9098,2.0472,0;.8828,2.0381,0;7.927,-.9617,0;6.6166,2.8084,0;2.2398,-1.782,0;

Duplicates ChEBI33095

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33095.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33095.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33095.sdf

Formula	C₂₆H₁₄
MW	326.4
InChIKey	FMKFBRKHHLWKDB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	7
Number_Bonds	46
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	8.33
logP	7.4814
PSA	0
MR	113.85
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.73925
PM7_Total_Energy_ev	-3380.39202
PM7_Electronic_Energy_ev	-27674.64145
PM7_Dipole_Debye	0.00053
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.042
PM7_LUMO_Energy_ev	-2.055
PM7_COSMO_Area_square_ang	327.14
PM7_COSMO_Volue_cubic_ang	380.27
PM7_Electron_Affinity_ev	2.055
PM7_Ionization_Energy_ev	8.042
PM7_Energy_Gap_ev	5.987
PM7_Global_Hardness_ev	2.9935
PM7_Global_Softness_ev	0.3340571237681644
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-0.748375
PM7_Electrophilicity_ev	4.257115792550526
OPENEYE_Name	rubicene
SMILES	c1ccc2c(c1)c3cccc4c3c2c5cccc6c5c4c7c6cccc7
Canonical_SMILES	c1cc2c3c(c1)c1ccccc1c3c1c3c2c2ccccc2c3ccc1
InChI	1/C26H14/c1-3-9-17-15(7-1)19-11-5-13-22-24-18-10-4-2-8-16(18)20-12-6-14-21(26(20)24)23(17)25(19)22/h1-14H
InChI_3D	1S/C26H14/c1-3-9-17-15(7-1)19-11-5-13-22-24-18-10-4-2-8-16(18)20-12-6-14-21(26(20)24)23(17)25(19)22/h1-14H
AuxInfo	1/0/N:1,2,3,4,6,5,9,10,11,12,14,13,8,7,21,22,23,24,20,19,15,16,25,26,18,17/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)/rA:40nCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;s1;s2;s3;s4;s5;s6;s7;s8;d15;s16;d13s17;d14s18;d9s20;d10s19;d11s21;d12s22;s15d18s23;d16s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;8.7853,1.0539,0;.0015,1.0261,0;8.7934,.0445,0;5.2935,3.0643,0;3.563,-2.0399,0;4.4182,2.5498,0;4.4518,-1.5177,0;.8865,-.512,0;7.9136,1.5472,0;.8843,1.5381,0;7.9249,-.4617,0;6.1832,2.5591,0;2.6718,-1.5302,0;4.4237,1.536,0;4.4378,-.4963,0;5.3078,1.0284,0;3.5555,.0105,0;6.1726,1.5454,0;2.6676,-.5056,0;1.7757,.0032,0;7.0508,1.0416,0;1.7715,1.0306,0;7.0539,.0361,0;3.5499,1.0224,0;5.3155,.0188,0;-.4332,-.2497,0;9.2162,1.3075,0;-.4316,1.276,0;9.2279,-.2029,0;5.2898,3.5643,0;3.5659,-2.5399,0;3.9835,2.7969,0;4.8875,-1.7631,0;.8868,-1.012,0;7.9098,2.0472,0;.8828,2.0381,0;7.927,-.9617,0;6.6166,2.8084,0;2.2398,-1.782,0;
Duplicates	ChEBI33095
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33095.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33095.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33095.sdf