CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28779_s0_t0 (8398)

Formula C₁₀H₈O₂

MW 160.17

InChIKey TTZVRMUMCHLXAS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.0943

PSA 34.14

MR 44.274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.3551

PM7_Total_Energy_ev -1926.25171

PM7_Electronic_Energy_ev -9917.66624

PM7_Dipole_Debye 4.45165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.876

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 185.64

PM7_COSMO_Volue_cubic_ang 191.37

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 9.876

PM7_Energy_Gap_ev 9.508

PM7_Global_Hardness_ev 4.754

PM7_Global_Softness_ev 0.2103491796381994

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -1.1885

PM7_Electrophilicity_ev 2.7592431636516617

OPENEYE_Name (1~{R})-2-oxoindane-1-carbaldehyde

SMILES c1ccc2c(c1)CC(=O)C2C=O

Canonical_SMILES O=C[C@@H]1C(=O)Cc2c1cccc2

InChI 1/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2

InChI_3D 1S/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,9,8,5,6,10,7,12,11/rA:20cCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7;s6s7s8;d7;d8;s1;s2;s3;s4;s8;s9;s9;s10;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.5598,-1.8184,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.5598,-2.8184,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.9928,-1.5684,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;

Duplicates ChEBI28779_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28779_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28779_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28779_s0_t0.sdf

Formula	C₁₀H₈O₂
MW	160.17
InChIKey	TTZVRMUMCHLXAS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.0943
PSA	34.14
MR	44.274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.3551
PM7_Total_Energy_ev	-1926.25171
PM7_Electronic_Energy_ev	-9917.66624
PM7_Dipole_Debye	4.45165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.876
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	185.64
PM7_COSMO_Volue_cubic_ang	191.37
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	9.876
PM7_Energy_Gap_ev	9.508
PM7_Global_Hardness_ev	4.754
PM7_Global_Softness_ev	0.2103491796381994
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-1.1885
PM7_Electrophilicity_ev	2.7592431636516617
OPENEYE_Name	(1~{R})-2-oxoindane-1-carbaldehyde
SMILES	c1ccc2c(c1)CC(=O)C2C=O
Canonical_SMILES	O=C[C@@H]1C(=O)Cc2c1cccc2
InChI	1/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2
InChI_3D	1S/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,9,8,5,6,10,7,12,11/rA:20cCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5s7;s6s7s8;d7;d8;s1;s2;s3;s4;s8;s9;s9;s10;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.5598,-1.8184,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.5598,-2.8184,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.9928,-1.5684,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;
Duplicates	ChEBI28779_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28779_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28779_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28779_s0_t0.sdf