CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39106 (12648)

Formula C₁₆H₁₀

MW 202.25

InChIKey BBEAQIROQSPTKN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 29

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 5.31

logP 4.584

PSA 0

MR 70.146

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.8597

PM7_Total_Energy_ev -2099.71112

PM7_Electronic_Energy_ev -13615.18817

PM7_Dipole_Debye 0.00078

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -8.079

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 221.92

PM7_COSMO_Volue_cubic_ang 243.68

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 8.079

PM7_Energy_Gap_ev 6.73

PM7_Global_Hardness_ev 3.365

PM7_Global_Softness_ev 0.2971768202080238

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -0.84125

PM7_Electrophilicity_ev 3.301901337295691

OPENEYE_Name pyrene

SMILES c1cc2ccc3cccc4c3c2c(c1)cc4

Canonical_SMILES c1cc2ccc3c4c2c(c1)ccc4ccc3

InChI 1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

InChI_3D 1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)/rA:26nCCCCCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3s7;d4s8;s5s9;d6s10;d11s12;d13s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;5.0564,-.0322,0;.5086,-.8712,0;.5086,.8769,0;4.5376,-.9072,0;4.5588,.8573,0;2.006,-1.7518,0;2.0262,1.7523,0;3.0185,-1.7587,0;3.0421,1.7449,0;1.5086,-.8706,0;1.5203,.8769,0;3.5211,-.8927,0;3.5443,.8642,0;2.0181,-.002,0;3.0256,-.0107,0;-.5,-.0007,0;5.5564,-.0385,0;.2598,-1.3049,0;.259,1.3102,0;4.782,-1.3434,0;4.8132,1.2877,0;1.7524,-2.1827,0;1.7779,2.1863,0;3.2665,-2.1928,0;3.2948,2.1763,0;

Duplicates ChEBI39106

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39106.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39106.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39106.sdf

Formula	C₁₆H₁₀
MW	202.25
InChIKey	BBEAQIROQSPTKN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	29
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	5.31
logP	4.584
PSA	0
MR	70.146
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.8597
PM7_Total_Energy_ev	-2099.71112
PM7_Electronic_Energy_ev	-13615.18817
PM7_Dipole_Debye	0.00078
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-8.079
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	221.92
PM7_COSMO_Volue_cubic_ang	243.68
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	8.079
PM7_Energy_Gap_ev	6.73
PM7_Global_Hardness_ev	3.365
PM7_Global_Softness_ev	0.2971768202080238
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-0.84125
PM7_Electrophilicity_ev	3.301901337295691
OPENEYE_Name	pyrene
SMILES	c1cc2ccc3cccc4c3c2c(c1)cc4
Canonical_SMILES	c1cc2ccc3c4c2c(c1)ccc4ccc3
InChI	1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
InChI_3D	1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)/rA:26nCCCCCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3s7;d4s8;s5s9;d6s10;d11s12;d13s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;5.0564,-.0322,0;.5086,-.8712,0;.5086,.8769,0;4.5376,-.9072,0;4.5588,.8573,0;2.006,-1.7518,0;2.0262,1.7523,0;3.0185,-1.7587,0;3.0421,1.7449,0;1.5086,-.8706,0;1.5203,.8769,0;3.5211,-.8927,0;3.5443,.8642,0;2.0181,-.002,0;3.0256,-.0107,0;-.5,-.0007,0;5.5564,-.0385,0;.2598,-1.3049,0;.259,1.3102,0;4.782,-1.3434,0;4.8132,1.2877,0;1.7524,-2.1827,0;1.7779,2.1863,0;3.2665,-2.1928,0;3.2948,2.1763,0;
Duplicates	ChEBI39106
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39106.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39106.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39106.sdf