CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29861 (8814)

Formula C₂₀H₁₂

MW 252.31

InChIKey CSHWQDPOILHKBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 36

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 6.59

logP 5.7372

PSA 0

MR 87.652

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.31248

PM7_Total_Energy_ev -2617.72457

PM7_Electronic_Energy_ev -18996.79618

PM7_Dipole_Debye 0.00102

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -7.777

PM7_LUMO_Energy_ev -1.627

PM7_COSMO_Area_square_ang 263.84

PM7_COSMO_Volue_cubic_ang 298.14

PM7_Electron_Affinity_ev 1.627

PM7_Ionization_Energy_ev 7.777

PM7_Energy_Gap_ev 6.15

PM7_Global_Hardness_ev 3.075

PM7_Global_Softness_ev 0.3252032520325203

PM7_Chemical_Potential_ev -4.702

PM7_Electronigativity_ev 4.702

PM7_Back_Donation_Energy_ev -0.76875

PM7_Electrophilicity_ev 3.5949274796747965

OPENEYE_Name perylene

SMILES c1cc2cccc3c2c(c1)c4cccc5c4c3ccc5

Canonical_SMILES c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2

InChI 1/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H

InChI_3D 1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,10,12,13,14,15,16,17,18,19,20/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/rA:32nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;s5s6;s7s8;d9;d11s15;d10;d12s17;d13s15s17;d14s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;1.7718,-3.0249,0;-3.4918,-2.0187,0;-1.7418,-5.0422,0;.8799,-.5024,0;1.766,-2.0055,0;-3.4897,-3.0367,0;-2.6122,-4.5393,0;-.8679,-.5076,0;.8936,-3.5343,0;-2.6129,-1.5134,0;-.8695,-4.5346,0;.881,-1.5116,0;-2.612,-3.5362,0;-.8646,-1.5115,0;-1.7375,-2.0207,0;.015,-3.0296,0;-.8736,-3.5331,0;.0096,-2.0162,0;-1.7405,-3.0346,0;-.0026,.5,0;2.2058,-3.2732,0;-3.9248,-1.7688,0;-1.741,-5.5422,0;1.3122,-.2511,0;2.1965,-1.7511,0;-3.9217,-3.2885,0;-3.0453,-4.7892,0;-1.302,-.2595,0;.8947,-4.0343,0;-2.612,-1.0134,0;-.4356,-4.783,0;

Duplicates ChEBI29861

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29861.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29861.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29861.sdf

Formula	C₂₀H₁₂
MW	252.31
InChIKey	CSHWQDPOILHKBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	36
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	6.59
logP	5.7372
PSA	0
MR	87.652
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.31248
PM7_Total_Energy_ev	-2617.72457
PM7_Electronic_Energy_ev	-18996.79618
PM7_Dipole_Debye	0.00102
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-7.777
PM7_LUMO_Energy_ev	-1.627
PM7_COSMO_Area_square_ang	263.84
PM7_COSMO_Volue_cubic_ang	298.14
PM7_Electron_Affinity_ev	1.627
PM7_Ionization_Energy_ev	7.777
PM7_Energy_Gap_ev	6.15
PM7_Global_Hardness_ev	3.075
PM7_Global_Softness_ev	0.3252032520325203
PM7_Chemical_Potential_ev	-4.702
PM7_Electronigativity_ev	4.702
PM7_Back_Donation_Energy_ev	-0.76875
PM7_Electrophilicity_ev	3.5949274796747965
OPENEYE_Name	perylene
SMILES	c1cc2cccc3c2c(c1)c4cccc5c4c3ccc5
Canonical_SMILES	c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2
InChI	1/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H
InChI_3D	1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,10,12,13,14,15,16,17,18,19,20/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)/rA:32nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;s5s6;s7s8;d9;d11s15;d10;d12s17;d13s15s17;d14s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;1.7718,-3.0249,0;-3.4918,-2.0187,0;-1.7418,-5.0422,0;.8799,-.5024,0;1.766,-2.0055,0;-3.4897,-3.0367,0;-2.6122,-4.5393,0;-.8679,-.5076,0;.8936,-3.5343,0;-2.6129,-1.5134,0;-.8695,-4.5346,0;.881,-1.5116,0;-2.612,-3.5362,0;-.8646,-1.5115,0;-1.7375,-2.0207,0;.015,-3.0296,0;-.8736,-3.5331,0;.0096,-2.0162,0;-1.7405,-3.0346,0;-.0026,.5,0;2.2058,-3.2732,0;-3.9248,-1.7688,0;-1.741,-5.5422,0;1.3122,-.2511,0;2.1965,-1.7511,0;-3.9217,-3.2885,0;-3.0453,-4.7892,0;-1.302,-.2595,0;.8947,-4.0343,0;-2.612,-1.0134,0;-.4356,-4.783,0;
Duplicates	ChEBI29861
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29861.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29861.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029750-0000029999/ChEBI29861.sdf