CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33056 (10473)

Formula C₉H₈

MW 116.16

InChIKey QPRAQLAXVQPPKA-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 67.89297

PM7_Total_Energy_ev -1211.52384

PM7_Electronic_Energy_ev -5952.1596

PM7_Dipole_Debye 1.88004

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 155.31

PM7_COSMO_Volue_cubic_ang 151.76

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 7.9

PM7_Global_Hardness_ev 3.95

PM7_Global_Softness_ev 0.25316455696202533

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -0.9875

PM7_Electrophilicity_ev 2.823636582278481

OPENEYE_Name 5~{H}-indene

SMILES C1=CC2=CCC=CC2=C1

Canonical_SMILES C1C=CC2=CC=CC2=C1

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

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

AuxInfo 1/0/N:5,9,1,4,6,3,2,8,7/rA:17nCCCCCCCCCHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s4s7;s5s6;s1;s2;s3;s4;s5;s6;s9;s9;/rC:3.2858,.5022,0;2.6938,1.3168,0;2.6938,-.3126,0;.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;3.7858,.5022,0;2.8483,1.7923,0;2.8483,-.7881,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-.4922,.918,0;-.1728,1.475,0;

Duplicates ChEBI33056

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33056.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33056.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33056.sdf

Formula	C₉H₈
MW	116.16
InChIKey	QPRAQLAXVQPPKA-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	67.89297
PM7_Total_Energy_ev	-1211.52384
PM7_Electronic_Energy_ev	-5952.1596
PM7_Dipole_Debye	1.88004
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	155.31
PM7_COSMO_Volue_cubic_ang	151.76
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	7.9
PM7_Global_Hardness_ev	3.95
PM7_Global_Softness_ev	0.25316455696202533
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-0.9875
PM7_Electrophilicity_ev	2.823636582278481
OPENEYE_Name	5~{H}-indene
SMILES	C1=CC2=CCC=CC2=C1
Canonical_SMILES	C1C=CC2=CC=CC2=C1
InChI	1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1,3-7H,2H2
InChI_3D	1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1,3-7H,2H2
AuxInfo	1/0/N:5,9,1,4,6,3,2,8,7/rA:17nCCCCCCCCCHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s4s7;s5s6;s1;s2;s3;s4;s5;s6;s9;s9;/rC:3.2858,.5022,0;2.6938,1.3168,0;2.6938,-.3126,0;.868,-.4979,0;;.868,1.5137,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;3.7858,.5022,0;2.8483,1.7923,0;2.8483,-.7881,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-.4922,.918,0;-.1728,1.475,0;
Duplicates	ChEBI33056
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33056.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33056.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33056.sdf