CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34569 (11074)

Formula C₂₀H₁₂

MW 252.31

InChIKey HAXBIWFMXWRORI-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 6.81

logP 5.6404

PSA 0

MR 85.884

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.96793

PM7_Total_Energy_ev -2617.221

PM7_Electronic_Energy_ev -18542.80671

PM7_Dipole_Debye 0.2417

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 272.87

PM7_COSMO_Volue_cubic_ang 303.44

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 7.033

PM7_Global_Hardness_ev 3.5165

PM7_Global_Softness_ev 0.28437366699843597

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -0.879125

PM7_Electrophilicity_ev 3.2712089080051188

OPENEYE_Name benzo[k]fluoranthene

SMILES c1ccc2cc-3c(cc2c1)-c4cccc5c4c3ccc5

Canonical_SMILES c1ccc2c(c1)cc1c(c2)c2c3c1cccc3ccc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,19,20,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)/rA:32nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;;;s7s8;d5s11;d6s12s14;d13;d9s16;d10s16;d11s17;d12s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;.0041,-1.0117,0;5.2172,2.0213,0;6.9564,-.9978,0;.8724,.5041,0;.876,-1.5095,0;6.0953,1.5138,0;6.9505,.0116,0;4.3456,1.5179,0;6.0869,-1.5022,0;2.6132,.505,0;2.6119,-1.5051,0;6.0799,.5068,0;1.7435,.0018,0;1.7428,-1.0061,0;5.2161,.0031,0;4.3436,.5129,0;5.217,-1.0024,0;3.4816,.0014,0;3.4784,-1.0047,0;-.4336,.249,0;-.4278,-1.2636,0;5.2173,2.5213,0;7.3904,-1.2461,0;.8722,1.0041,0;.8778,-2.0095,0;6.5303,1.7604,0;7.382,.2643,0;3.9128,1.7683,0;6.0879,-2.0022,0;2.6134,1.005,0;2.6125,-2.0051,0;

Duplicates ChEBI34569

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34569.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34569.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34569.sdf

Formula	C₂₀H₁₂
MW	252.31
InChIKey	HAXBIWFMXWRORI-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	6.81
logP	5.6404
PSA	0
MR	85.884
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.96793
PM7_Total_Energy_ev	-2617.221
PM7_Electronic_Energy_ev	-18542.80671
PM7_Dipole_Debye	0.2417
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	272.87
PM7_COSMO_Volue_cubic_ang	303.44
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	7.033
PM7_Global_Hardness_ev	3.5165
PM7_Global_Softness_ev	0.28437366699843597
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-0.879125
PM7_Electrophilicity_ev	3.2712089080051188
OPENEYE_Name	benzo[k]fluoranthene
SMILES	c1ccc2cc-3c(cc2c1)-c4cccc5c4c3ccc5
Canonical_SMILES	c1ccc2c(c1)cc1c(c2)c2c3c1cccc3ccc2
InChI	1/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H
InChI_3D	1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,19,20,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)/rA:32nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;;;s7s8;d5s11;d6s12s14;d13;d9s16;d10s16;d11s17;d12s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;.0041,-1.0117,0;5.2172,2.0213,0;6.9564,-.9978,0;.8724,.5041,0;.876,-1.5095,0;6.0953,1.5138,0;6.9505,.0116,0;4.3456,1.5179,0;6.0869,-1.5022,0;2.6132,.505,0;2.6119,-1.5051,0;6.0799,.5068,0;1.7435,.0018,0;1.7428,-1.0061,0;5.2161,.0031,0;4.3436,.5129,0;5.217,-1.0024,0;3.4816,.0014,0;3.4784,-1.0047,0;-.4336,.249,0;-.4278,-1.2636,0;5.2173,2.5213,0;7.3904,-1.2461,0;.8722,1.0041,0;.8778,-2.0095,0;6.5303,1.7604,0;7.382,.2643,0;3.9128,1.7683,0;6.0879,-2.0022,0;2.6134,1.005,0;2.6125,-2.0051,0;
Duplicates	ChEBI34569
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34569.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34569.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34569.sdf