CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33055 (10472)

Formula C₉H₈

MW 116.16

InChIKey PZTNHPMKPSZDSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 18

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 2.72

logP 2.3689

PSA 0

MR 39.253

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.41136

PM7_Total_Energy_ev -1211.58639

PM7_Electronic_Energy_ev -5958.35925

PM7_Dipole_Debye 1.59053

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 155.08

PM7_COSMO_Volue_cubic_ang 151.52

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 3.0362867017978923

OPENEYE_Name 4~{H}-indene

SMILES C1=CC2=CC=CCC2=C1

Canonical_SMILES C1=CC=C2C(=CC=C2)C1

InChI 1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-4,6-7H,5H2

InChI_3D 1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-4,6-7H,5H2

AuxInfo 1/0/N:3,6,1,4,9,2,5,7,8/rA:17nCCCCCCCCCHHHHHHHH/rB:d1;;s3;s1;d3;s2d4;d5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s9;/rC:3.2858,.5022,0;2.6938,-.3126,0;;.868,-.4979,0;2.6938,1.3168,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;3.7858,.5022,0;2.8483,-.7881,0;-.4327,-.2506,0;.8677,-.9979,0;2.8483,1.7923,0;-.4337,1.2545,0;.5459,1.8961,0;1.1901,1.8961,0;

Duplicates ChEBI33055

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33055.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33055.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33055.sdf

Formula	C₉H₈
MW	116.16
InChIKey	PZTNHPMKPSZDSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	18
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	2.72
logP	2.3689
PSA	0
MR	39.253
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.41136
PM7_Total_Energy_ev	-1211.58639
PM7_Electronic_Energy_ev	-5958.35925
PM7_Dipole_Debye	1.59053
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	155.08
PM7_COSMO_Volue_cubic_ang	151.52
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	3.0362867017978923
OPENEYE_Name	4~{H}-indene
SMILES	C1=CC2=CC=CCC2=C1
Canonical_SMILES	C1=CC=C2C(=CC=C2)C1
InChI	1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-4,6-7H,5H2
InChI_3D	1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-4,6-7H,5H2
AuxInfo	1/0/N:3,6,1,4,9,2,5,7,8/rA:17nCCCCCCCCCHHHHHHHH/rB:d1;;s3;s1;d3;s2d4;d5s7;s6s8;s1;s2;s3;s4;s5;s6;s9;s9;/rC:3.2858,.5022,0;2.6938,-.3126,0;;.868,-.4979,0;2.6938,1.3168,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;3.7858,.5022,0;2.8483,-.7881,0;-.4327,-.2506,0;.8677,-.9979,0;2.8483,1.7923,0;-.4337,1.2545,0;.5459,1.8961,0;1.1901,1.8961,0;
Duplicates	ChEBI33055
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33055.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33055.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33055.sdf