CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33083 (10489)

Formula C₁₆H₁₀

MW 202.25

InChIKey GVEPBJHOBDJJJI-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 5.54

logP 4.4872

PSA 0

MR 68.378

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.25044

PM7_Total_Energy_ev -2099.01576

PM7_Electronic_Energy_ev -13476.32834

PM7_Dipole_Debye 0.33808

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 227.1

PM7_COSMO_Volue_cubic_ang 246.7

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 3.3640285937712497

OPENEYE_Name fluoranthene

SMILES c1ccc-2c(c1)-c3cccc4c3c2ccc4

Canonical_SMILES c1ccc2c(c1)c1cccc3c1c2ccc3

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,15,16,13,14,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:26nCCCCCCCCCCCCCCCCHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;s5s6;d11;d9s12;d10s12;d7s13;d8s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,-1.0092,0;3.497,2.0198,0;5.2191,-1.0129,0;4.3709,1.5064,0;5.2212,-.0073,0;.8746,.5018,0;.8746,-1.5166,0;2.6126,1.5205,0;4.3466,-1.511,0;4.3507,.5,0;3.4837,-.0038,0;2.6097,.5097,0;3.4816,-1.0092,0;1.7439,0,0;1.7439,-1.0092,0;-.4327,.2506,0;-.4333,-1.2587,0;3.5013,2.5198,0;5.6512,-1.2644,0;4.8073,1.7504,0;5.655,.2414,0;.8753,1.0018,0;.8753,-2.0166,0;2.1812,1.7732,0;4.3449,-2.011,0;

Duplicates ChEBI33083

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33083.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33083.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33083.sdf

Formula	C₁₆H₁₀
MW	202.25
InChIKey	GVEPBJHOBDJJJI-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	5.54
logP	4.4872
PSA	0
MR	68.378
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.25044
PM7_Total_Energy_ev	-2099.01576
PM7_Electronic_Energy_ev	-13476.32834
PM7_Dipole_Debye	0.33808
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	227.1
PM7_COSMO_Volue_cubic_ang	246.7
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	3.3640285937712497
OPENEYE_Name	fluoranthene
SMILES	c1ccc-2c(c1)-c3cccc4c3c2ccc4
Canonical_SMILES	c1ccc2c(c1)c1cccc3c1c2ccc3
InChI	1/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H
InChI_3D	1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,15,16,13,14,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:26nCCCCCCCCCCCCCCCCHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;s5s6;d11;d9s12;d10s12;d7s13;d8s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,-1.0092,0;3.497,2.0198,0;5.2191,-1.0129,0;4.3709,1.5064,0;5.2212,-.0073,0;.8746,.5018,0;.8746,-1.5166,0;2.6126,1.5205,0;4.3466,-1.511,0;4.3507,.5,0;3.4837,-.0038,0;2.6097,.5097,0;3.4816,-1.0092,0;1.7439,0,0;1.7439,-1.0092,0;-.4327,.2506,0;-.4333,-1.2587,0;3.5013,2.5198,0;5.6512,-1.2644,0;4.8073,1.7504,0;5.655,.2414,0;.8753,1.0018,0;.8753,-2.0166,0;2.1812,1.7732,0;4.3449,-2.011,0;
Duplicates	ChEBI33083
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33083.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33083.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33083.sdf