CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34566 (11071)

Formula C₁₇H₁₂

MW 216.28

InChIKey HAPOJKSPCGLOOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 32

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 5.68

logP 4.411

PSA 0

MR 72.395

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.13044

PM7_Total_Energy_ev -2249.46689

PM7_Electronic_Energy_ev -14789.71656

PM7_Dipole_Debye 0.47391

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 246.9

PM7_COSMO_Volue_cubic_ang 266.91

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 7.666

PM7_Global_Hardness_ev 3.833

PM7_Global_Softness_ev 0.26089225150013046

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -0.95825

PM7_Electrophilicity_ev 2.892601226193582

OPENEYE_Name 11~{H}-benzo[b]fluorene

SMILES c1ccc2cc3c(cc2c1)-c4ccccc4C3

Canonical_SMILES c1ccc2c(c1)c1cc3ccccc3cc1C2

InChI 1/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2

InChI_3D 1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2

AuxInfo 1/0/N:2,1,4,3,6,5,8,7,10,17,9,12,11,15,16,13,14/rA:29nCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5s9;d6s10s11;d7;d9s13;d8s13;d10s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;/rC:.0042,-1.0111,0;;6.9528,-1.0022,0;6.9498,.007,0;.8754,-1.5086,0;.8719,.5038,0;6.0818,-1.5041,0;6.0808,.5048,0;2.6102,-1.5042,0;2.6115,.5047,0;1.7418,-1.0055,0;1.7424,.0018,0;5.2135,-1.0018,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;4.3407,.5126,0;-.4277,-1.263,0;-.4336,.249,0;7.3861,-1.2517,0;7.382,.2584,0;.8772,-2.0086,0;.8717,1.0038,0;6.0814,-2.0041,0;6.0796,1.0048,0;2.6108,-2.0042,0;2.6118,1.0047,0;4.0167,.8934,0;4.6614,.8962,0;

Duplicates ChEBI34566

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34566.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34566.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34566.sdf

Formula	C₁₇H₁₂
MW	216.28
InChIKey	HAPOJKSPCGLOOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	32
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	5.68
logP	4.411
PSA	0
MR	72.395
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.13044
PM7_Total_Energy_ev	-2249.46689
PM7_Electronic_Energy_ev	-14789.71656
PM7_Dipole_Debye	0.47391
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	246.9
PM7_COSMO_Volue_cubic_ang	266.91
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	7.666
PM7_Global_Hardness_ev	3.833
PM7_Global_Softness_ev	0.26089225150013046
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-0.95825
PM7_Electrophilicity_ev	2.892601226193582
OPENEYE_Name	11~{H}-benzo[b]fluorene
SMILES	c1ccc2cc3c(cc2c1)-c4ccccc4C3
Canonical_SMILES	c1ccc2c(c1)c1cc3ccccc3cc1C2
InChI	1/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2
InChI_3D	1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2
AuxInfo	1/0/N:2,1,4,3,6,5,8,7,10,17,9,12,11,15,16,13,14/rA:29nCCCCCCCCCCCCCCCCCHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5s9;d6s10s11;d7;d9s13;d8s13;d10s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;/rC:.0042,-1.0111,0;;6.9528,-1.0022,0;6.9498,.007,0;.8754,-1.5086,0;.8719,.5038,0;6.0818,-1.5041,0;6.0808,.5048,0;2.6102,-1.5042,0;2.6115,.5047,0;1.7418,-1.0055,0;1.7424,.0018,0;5.2135,-1.0018,0;3.4762,-1.004,0;5.2154,.0036,0;3.4792,.0014,0;4.3407,.5126,0;-.4277,-1.263,0;-.4336,.249,0;7.3861,-1.2517,0;7.382,.2584,0;.8772,-2.0086,0;.8717,1.0038,0;6.0814,-2.0041,0;6.0796,1.0048,0;2.6108,-2.0042,0;2.6118,1.0047,0;4.0167,.8934,0;4.6614,.8962,0;
Duplicates	ChEBI34566
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34566.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34566.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34566.sdf