CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33082 (10488)

Formula C₁₃H₁₀

MW 166.22

InChIKey XDJOIMJURHQYDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 25

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 4.34

logP 3.4091

PSA 0

MR 56.891

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.4087

PM7_Total_Energy_ev -1731.19845

PM7_Electronic_Energy_ev -10259.06103

PM7_Dipole_Debye 1.0291

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.216

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 196.4

PM7_COSMO_Volue_cubic_ang 206.84

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 8.216

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 2.710159292332483

OPENEYE_Name 1~{H}-phenalene

SMILES c1cc2cccc3c2c(c1)C=CC3

Canonical_SMILES C1=Cc2c3c(C1)cccc3ccc2

InChI 1/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2

InChI_3D 1S/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2

AuxInfo 1/0/N:1,2,12,3,5,4,11,6,13,7,9,10,8/rA:23nCCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;d11;s10s12;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.8761,2.5245,0;1.7576,3.0193,0;2.6262,2.5061,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;.4453,2.7783,0;1.7631,3.5193,0;2.8024,2.974,0;3.1175,2.4134,0;

Duplicates ChEBI33082

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33082.sdf

Formula	C₁₃H₁₀
MW	166.22
InChIKey	XDJOIMJURHQYDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	25
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	4.34
logP	3.4091
PSA	0
MR	56.891
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.4087
PM7_Total_Energy_ev	-1731.19845
PM7_Electronic_Energy_ev	-10259.06103
PM7_Dipole_Debye	1.0291
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.216
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	196.4
PM7_COSMO_Volue_cubic_ang	206.84
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	8.216
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	2.710159292332483
OPENEYE_Name	1~{H}-phenalene
SMILES	c1cc2cccc3c2c(c1)C=CC3
Canonical_SMILES	C1=Cc2c3c(C1)cccc3ccc2
InChI	1/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2
InChI_3D	1S/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2
AuxInfo	1/0/N:1,2,12,3,5,4,11,6,13,7,9,10,8/rA:23nCCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;d11;s10s12;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.8761,2.5245,0;1.7576,3.0193,0;2.6262,2.5061,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;.4453,2.7783,0;1.7631,3.5193,0;2.8024,2.974,0;3.1175,2.4134,0;
Duplicates	ChEBI33082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33082.sdf