CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27534_s0_t1 (7661)

Formula C₁₀H₇O₂

MW 159.16

InChIKey TZEGKXPSKGBUEX-BHDNLLAJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

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 1.35

logP 1.8673

PSA 37.3

MR 45.3933

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.74219

PM7_Total_Energy_ev -1914.20901

PM7_Electronic_Energy_ev -9524.66025

PM7_Dipole_Debye 11.51266

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -3.919

PM7_LUMO_Energy_ev 3.064

PM7_COSMO_Area_square_ang 184.42

PM7_COSMO_Volue_cubic_ang 186.42

PM7_Electron_Affinity_ev -3.064

PM7_Ionization_Energy_ev 3.919

PM7_Energy_Gap_ev 6.983

PM7_Global_Hardness_ev 3.4915

PM7_Global_Softness_ev 0.286409852498926

PM7_Chemical_Potential_ev -0.4275

PM7_Electronigativity_ev 0.4275

PM7_Back_Donation_Energy_ev -0.872875

PM7_Electrophilicity_ev 0.02617159530287842

OPENEYE_Name (~{Z})-(1-oxoindan-2-ylidene)methanolate

SMILES c1ccc2c(c1)C(=O)C(=C[O-])C2

Canonical_SMILES O/C=C1/Cc2c(C1=O)cccc2

InChI 1/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,11H,5H2/p-1/fC10H7O2/h11h/q-1

InChI_3D 1S/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,11H,5H2/b8-6-

AuxInfo 1/1/N:2,1,4,3,9,8,6,10,5,7,12,11/F:m/rA:19nCCCCCCCCCCOO-HHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6;s7w8s9;d7;s8;s1;s2;s3;s4;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;4.2858,.5023,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;4.7857,1.3683,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;

Duplicates ChEBI27534_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27534_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27534_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27534_s0_t1.sdf

Formula	C₁₀H₇O₂
MW	159.16
InChIKey	TZEGKXPSKGBUEX-BHDNLLAJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
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	1.35
logP	1.8673
PSA	37.3
MR	45.3933
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.74219
PM7_Total_Energy_ev	-1914.20901
PM7_Electronic_Energy_ev	-9524.66025
PM7_Dipole_Debye	11.51266
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-3.919
PM7_LUMO_Energy_ev	3.064
PM7_COSMO_Area_square_ang	184.42
PM7_COSMO_Volue_cubic_ang	186.42
PM7_Electron_Affinity_ev	-3.064
PM7_Ionization_Energy_ev	3.919
PM7_Energy_Gap_ev	6.983
PM7_Global_Hardness_ev	3.4915
PM7_Global_Softness_ev	0.286409852498926
PM7_Chemical_Potential_ev	-0.4275
PM7_Electronigativity_ev	0.4275
PM7_Back_Donation_Energy_ev	-0.872875
PM7_Electrophilicity_ev	0.02617159530287842
OPENEYE_Name	(~{Z})-(1-oxoindan-2-ylidene)methanolate
SMILES	c1ccc2c(c1)C(=O)C(=C[O-])C2
Canonical_SMILES	O/C=C1/Cc2c(C1=O)cccc2
InChI	1/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,11H,5H2/p-1/fC10H7O2/h11h/q-1
InChI_3D	1S/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,11H,5H2/b8-6-
AuxInfo	1/1/N:2,1,4,3,9,8,6,10,5,7,12,11/F:m/rA:19nCCCCCCCCCCOO-HHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6;s7w8s9;d7;s8;s1;s2;s3;s4;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;4.2858,.5023,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;4.7857,1.3683,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.5358,.0693,0;2.4905,1.7736,0;3.1268,1.5668,0;
Duplicates	ChEBI27534_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27534_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27534_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27534_s0_t1.sdf