CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41921 (13072)

Formula C₉H₈

MW 116.16

InChIKey YBYIRNPNPLQARY-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 2.2559

PSA 0

MR 39.385

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.19405

PM7_Total_Energy_ev -1212.63733

PM7_Electronic_Energy_ev -5962.41355

PM7_Dipole_Debye 0.70375

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 155.51

PM7_COSMO_Volue_cubic_ang 150.72

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 2.3598963195691205

OPENEYE_Name 1~{H}-indene

SMILES c1ccc2c(c1)C=CC2

Canonical_SMILES c1ccc2c(c1)C=CC2

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

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

AuxInfo 1/0/N:1,2,8,3,4,7,9,5,6/rA:17nCCCCCCCCCHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6s8;s1;s2;s3;s4;s7;s8;s9;s9;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,-.7881,0;3.7858,.5022,0;2.4905,1.7736,0;3.1268,1.5668,0;

Duplicates ChEBI41921

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41921.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41921.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41921.sdf

Formula	C₉H₈
MW	116.16
InChIKey	YBYIRNPNPLQARY-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	2.2559
PSA	0
MR	39.385
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.19405
PM7_Total_Energy_ev	-1212.63733
PM7_Electronic_Energy_ev	-5962.41355
PM7_Dipole_Debye	0.70375
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	155.51
PM7_COSMO_Volue_cubic_ang	150.72
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	2.3598963195691205
OPENEYE_Name	1~{H}-indene
SMILES	c1ccc2c(c1)C=CC2
Canonical_SMILES	c1ccc2c(c1)C=CC2
InChI	1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
InChI_3D	1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
AuxInfo	1/0/N:1,2,8,3,4,7,9,5,6/rA:17nCCCCCCCCCHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6s8;s1;s2;s3;s4;s7;s8;s9;s9;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.8483,-.7881,0;3.7858,.5022,0;2.4905,1.7736,0;3.1268,1.5668,0;
Duplicates	ChEBI41921
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41921.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41921.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41921.sdf