CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33054 (10471)

Formula C₉H₈

MW 116.16

InChIKey BQTJMKIHKULPCZ-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 3.06

logP 0.6513

PSA 0

MR 39.429

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.69723

PM7_Total_Energy_ev -1211.8795

PM7_Electronic_Energy_ev -5951.40589

PM7_Dipole_Debye 0.63023

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 156.03

PM7_COSMO_Volue_cubic_ang 152.44

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 2.6650589011979906

OPENEYE_Name 2~{H}-indene

SMILES c1ccc2=CCC=c2c1

Canonical_SMILES C1C=c2c(=C1)cccc2

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

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

AuxInfo 1/0/N:1,2,9,3,4,5,6,7,8/E:(1,2)(4,5)(6,7)(8,9)/rA:17nCCCCCCCCCHHHHHHHH/rB:s1;d1;d2;;;s3d5;s4d6s7;s5s6;s1;s2;s3;s4;s5;s6;s9;s9;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,.7865,0;2.8483,-1.7939,0;3.6573,-.169,0;3.6574,-.8382,0;

Duplicates ChEBI33054

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33054.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33054.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33054.sdf

Formula	C₉H₈
MW	116.16
InChIKey	BQTJMKIHKULPCZ-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	3.06
logP	0.6513
PSA	0
MR	39.429
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.69723
PM7_Total_Energy_ev	-1211.8795
PM7_Electronic_Energy_ev	-5951.40589
PM7_Dipole_Debye	0.63023
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	156.03
PM7_COSMO_Volue_cubic_ang	152.44
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	2.6650589011979906
OPENEYE_Name	2~{H}-indene
SMILES	c1ccc2=CCC=c2c1
Canonical_SMILES	C1C=c2c(=C1)cccc2
InChI	1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-7H,3H2
InChI_3D	1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-7H,3H2
AuxInfo	1/0/N:1,2,9,3,4,5,6,7,8/E:(1,2)(4,5)(6,7)(8,9)/rA:17nCCCCCCCCCHHHHHHHH/rB:s1;d1;d2;;;s3d5;s4d6s7;s5s6;s1;s2;s3;s4;s5;s6;s9;s9;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,.7865,0;2.8483,-1.7939,0;3.6573,-.169,0;3.6574,-.8382,0;
Duplicates	ChEBI33054
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33054.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33054.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33054.sdf