CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1127_t1 (269)

Formula C₁₃H₉O₄

MW 229.21

InChIKey GZDLTAKWZWOOKH-NMQPMMEMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 1.1053

PSA 71.44

MR 59.9928

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.88698

PM7_Total_Energy_ev -2900.40719

PM7_Electronic_Energy_ev -16500.43565

PM7_Dipole_Debye 20.04381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.725

PM7_LUMO_Energy_ev 1.918

PM7_COSMO_Area_square_ang 248.77

PM7_COSMO_Volue_cubic_ang 262.68

PM7_Electron_Affinity_ev -1.918

PM7_Ionization_Energy_ev 4.725

PM7_Energy_Gap_ev 6.643

PM7_Global_Hardness_ev 3.3215

PM7_Global_Softness_ev 0.30106879421947913

PM7_Chemical_Potential_ev -1.4035

PM7_Electronigativity_ev 1.4035

PM7_Back_Donation_Energy_ev -0.830375

PM7_Electrophilicity_ev 0.2965244994731296

OPENEYE_Name (~{E})-2-oxo-4-[(1~{S})-2-oxoindan-1-yl]but-3-enoate

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

Canonical_SMILES O=C1Cc2c([C@@H]1/C=C/C(=O)C(=O)O)cccc2

InChI 1/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,10H,7H2,(H,16,17)/p-1/fC13H9O4/q-1

InChI_3D 1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,10H,7H2,(H,16,17)/b6-5+/t10-/m0/s1

AuxInfo 1/1/N:2,1,4,3,9,10,13,6,5,7,11,8,12,16,14,15,17/E:(16,17)/F:m/E:m/rA:26cCCCCCCCCCCCCCOOOO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s7;w9;s10;s11;s6s8;d8;d12;d11;s12;s1;s2;s3;s4;s7;s9;s10;s13;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;1.9822,1.9098,0;2.57,2.7187,0;2.1634,3.6323,0;2.7512,4.4413,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.7457,4.3367,0;1.1688,3.7369,0;2.3446,5.3549,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.1268,.561,0;1.4849,1.9621,0;3.0673,2.6664,0;3.1268,-1.5684,0;2.4904,-1.7752,0;

Duplicates ChEBI1127_t1;ChEBI19609_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1127_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1127_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1127_t1.sdf

Formula	C₁₃H₉O₄
MW	229.21
InChIKey	GZDLTAKWZWOOKH-NMQPMMEMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	1.1053
PSA	71.44
MR	59.9928
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.88698
PM7_Total_Energy_ev	-2900.40719
PM7_Electronic_Energy_ev	-16500.43565
PM7_Dipole_Debye	20.04381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.725
PM7_LUMO_Energy_ev	1.918
PM7_COSMO_Area_square_ang	248.77
PM7_COSMO_Volue_cubic_ang	262.68
PM7_Electron_Affinity_ev	-1.918
PM7_Ionization_Energy_ev	4.725
PM7_Energy_Gap_ev	6.643
PM7_Global_Hardness_ev	3.3215
PM7_Global_Softness_ev	0.30106879421947913
PM7_Chemical_Potential_ev	-1.4035
PM7_Electronigativity_ev	1.4035
PM7_Back_Donation_Energy_ev	-0.830375
PM7_Electrophilicity_ev	0.2965244994731296
OPENEYE_Name	(~{E})-2-oxo-4-[(1~{S})-2-oxoindan-1-yl]but-3-enoate
SMILES	c1ccc2c(c1)C(C(=O)C2)C=CC(=O)C(=O)[O-]
Canonical_SMILES	O=C1Cc2c([C@@H]1/C=C/C(=O)C(=O)O)cccc2
InChI	1/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,10H,7H2,(H,16,17)/p-1/fC13H9O4/q-1
InChI_3D	1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,10H,7H2,(H,16,17)/b6-5+/t10-/m0/s1
AuxInfo	1/1/N:2,1,4,3,9,10,13,6,5,7,11,8,12,16,14,15,17/E:(16,17)/F:m/E:m/rA:26cCCCCCCCCCCCCCOOOO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s7;w9;s10;s11;s6s8;d8;d12;d11;s12;s1;s2;s3;s4;s7;s9;s10;s13;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;1.9822,1.9098,0;2.57,2.7187,0;2.1634,3.6323,0;2.7512,4.4413,0;2.6938,-1.3184,0;4.2858,-.5035,0;3.7457,4.3367,0;1.1688,3.7369,0;2.3446,5.3549,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.1268,.561,0;1.4849,1.9621,0;3.0673,2.6664,0;3.1268,-1.5684,0;2.4904,-1.7752,0;
Duplicates	ChEBI1127_t1;ChEBI19609_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1127_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1127_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1127_t1.sdf