CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33079 (10485)

Formula C₁₂H₈

MW 152.2

InChIKey IFVTZJHWGZSXFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 3

Number_Bonds 22

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 0

XLogP3 0

XLogP 4.26

logP 3.334

PSA 0

MR 50.872

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.38188

PM7_Total_Energy_ev -1578.37379

PM7_Electronic_Energy_ev -8646.52244

PM7_Dipole_Debye 0.00045

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 186.54

PM7_COSMO_Volue_cubic_ang 187.62

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -4.6645

PM7_Electronigativity_ev 4.6645

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 2.860202477980807

OPENEYE_Name biphenylene

SMILES c1ccc-2c(c1)-c3c2cccc3

Canonical_SMILES c1ccc2c(c1)c1c2cccc1

InChI 1/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H

InChI_3D 1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:20nCCCCCCCCCCCCHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10s11;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0069,0;4.5076,.0056,0;4.5014,1.0189,0;.869,-.4983,0;.869,1.5155,0;3.6324,-.5035,0;3.6199,1.5229,0;1.7392,-.0056,0;1.738,1.0069,0;2.7567,-.0051,0;2.7505,1.0081,0;-.4326,-.2506,0;-.4338,1.2556,0;4.9418,-.2424,0;4.9331,1.2711,0;.8676,-.9983,0;.869,2.0155,0;3.6348,-1.0035,0;3.6161,2.0229,0;

Duplicates ChEBI33079

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33079.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33079.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33079.sdf

Formula	C₁₂H₈
MW	152.2
InChIKey	IFVTZJHWGZSXFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	3
Number_Bonds	22
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	0
XLogP3	0
XLogP	4.26
logP	3.334
PSA	0
MR	50.872
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.38188
PM7_Total_Energy_ev	-1578.37379
PM7_Electronic_Energy_ev	-8646.52244
PM7_Dipole_Debye	0.00045
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	186.54
PM7_COSMO_Volue_cubic_ang	187.62
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-4.6645
PM7_Electronigativity_ev	4.6645
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	2.860202477980807
OPENEYE_Name	biphenylene
SMILES	c1ccc-2c(c1)-c3c2cccc3
Canonical_SMILES	c1ccc2c(c1)c1c2cccc1
InChI	1/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H
InChI_3D	1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)/rA:20nCCCCCCCCCCCCHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10s11;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0069,0;4.5076,.0056,0;4.5014,1.0189,0;.869,-.4983,0;.869,1.5155,0;3.6324,-.5035,0;3.6199,1.5229,0;1.7392,-.0056,0;1.738,1.0069,0;2.7567,-.0051,0;2.7505,1.0081,0;-.4326,-.2506,0;-.4338,1.2556,0;4.9418,-.2424,0;4.9331,1.2711,0;.8676,-.9983,0;.869,2.0155,0;3.6348,-1.0035,0;3.6161,2.0229,0;
Duplicates	ChEBI33079
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33079.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33079.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33079.sdf