CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1126_t1 (267)

Formula C₁₃H₉O₄

MW 229.21

InChIKey CMOHXYLDQGLWNN-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 1.2515

PSA 71.44

MR 60.2143

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.38171

PM7_Total_Energy_ev -2900.22332

PM7_Electronic_Energy_ev -16407.88187

PM7_Dipole_Debye 21.84125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.683

PM7_LUMO_Energy_ev 1.375

PM7_COSMO_Area_square_ang 250.49

PM7_COSMO_Volue_cubic_ang 263.19

PM7_Electron_Affinity_ev -1.375

PM7_Ionization_Energy_ev 4.683

PM7_Energy_Gap_ev 6.058

PM7_Global_Hardness_ev 3.029

PM7_Global_Softness_ev 0.3301419610432486

PM7_Chemical_Potential_ev -1.654

PM7_Electronigativity_ev 1.654

PM7_Back_Donation_Energy_ev -0.75725

PM7_Electrophilicity_ev 0.45158732254869594

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

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

Canonical_SMILES OC(=O)C(=O)/C=C/[C@@H]1Cc2c(C1=O)cccc2

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

InChI_3D 1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,9H,7H2,(H,16,17)/b6-5+/t9-/m1/s1

AuxInfo 1/1/N:2,1,4,3,9,10,13,6,8,5,11,7,12,16,14,15,17/E:(16,17)/F:m/E:m/rA:26cCCCCCCCCCCCCCOOOO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;w9;s10;s11;s6s8;d7;d12;d11;s12;s1;s2;s3;s4;s8;s9;s10;s13;s13;/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;4.5862,1.6733,0;5.5373,1.3643,0;6.2804,2.0335,0;7.2315,1.7246,0;2.6938,1.3168,0;3.0028,-1.2637,0;7.4395,.7465,0;6.0724,3.0117,0;7.9746,2.3938,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.6574,.1676,0;4.4822,2.1623,0;5.6413,.8753,0;2.4905,1.7736,0;3.1268,1.5668,0;

Duplicates ChEBI1126_t1;ChEBI19608_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1126_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1126_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1126_t1.sdf

Formula	C₁₃H₉O₄
MW	229.21
InChIKey	CMOHXYLDQGLWNN-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	1.2515
PSA	71.44
MR	60.2143
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.38171
PM7_Total_Energy_ev	-2900.22332
PM7_Electronic_Energy_ev	-16407.88187
PM7_Dipole_Debye	21.84125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.683
PM7_LUMO_Energy_ev	1.375
PM7_COSMO_Area_square_ang	250.49
PM7_COSMO_Volue_cubic_ang	263.19
PM7_Electron_Affinity_ev	-1.375
PM7_Ionization_Energy_ev	4.683
PM7_Energy_Gap_ev	6.058
PM7_Global_Hardness_ev	3.029
PM7_Global_Softness_ev	0.3301419610432486
PM7_Chemical_Potential_ev	-1.654
PM7_Electronigativity_ev	1.654
PM7_Back_Donation_Energy_ev	-0.75725
PM7_Electrophilicity_ev	0.45158732254869594
OPENEYE_Name	(~{E})-2-oxo-4-[(2~{S})-1-oxoindan-2-yl]but-3-enoate
SMILES	c1ccc2c(c1)C(=O)C(C2)C=CC(=O)C(=O)[O-]
Canonical_SMILES	OC(=O)C(=O)/C=C/[C@@H]1Cc2c(C1=O)cccc2
InChI	1/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,9H,7H2,(H,16,17)/p-1/fC13H9O4/q-1
InChI_3D	1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,9H,7H2,(H,16,17)/b6-5+/t9-/m1/s1
AuxInfo	1/1/N:2,1,4,3,9,10,13,6,8,5,11,7,12,16,14,15,17/E:(16,17)/F:m/E:m/rA:26cCCCCCCCCCCCCCOOOO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s8;w9;s10;s11;s6s8;d7;d12;d11;s12;s1;s2;s3;s4;s8;s9;s10;s13;s13;/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;4.5862,1.6733,0;5.5373,1.3643,0;6.2804,2.0335,0;7.2315,1.7246,0;2.6938,1.3168,0;3.0028,-1.2637,0;7.4395,.7465,0;6.0724,3.0117,0;7.9746,2.3938,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.6574,.1676,0;4.4822,2.1623,0;5.6413,.8753,0;2.4905,1.7736,0;3.1268,1.5668,0;
Duplicates	ChEBI1126_t1;ChEBI19608_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1126_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1126_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1126_t1.sdf